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Crystal Research and Technology - published by
Wiley-Interscience -
... is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. |
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CrystEngComm - published by
The Royal Society of Chemistry -
... has established itself as THE journal in which to publish cutting-edge crystal engineering research. |
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Journal of Chemical Crystallography - published by
Springer -
... is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. |
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Crystallography Reports - published by
Springer -
... publishes original papers, short communications, and reviews on different aspects of crystallography. |
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Aktuelle wissenschaftliche Fachartikel der
genannten Journale: |
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Growth of calcium vanadate nanorods
CrystEngComm, 2012, Accepted Manuscript
DOI: 10.1039/C2CE25063B, Communication L. Z. Pei, Y. Q. Pei, Y. K. Xie, Changzhou Yuan, D. K. Li, Qian-Feng Zhang
Calcium vanadate nanorods with the sheaf-shaped structure have been synthesized by a facile hydrothermal route using calcium acetate and sodium orthovanadate as the raw materials. The as-prepared calcium vanadate nanorods...
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Guest-induced expanding and shrinking porous modulation based on interdigitated metal-organic frameworks constructed by 4,4[prime or minute]-sulfonyldibenzoate and barium ions
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06428F, Paper Dongrong Xiao, Haiyan Chen, Dianzhen Sun, Jianghong He, Shiwei Yan, Juan Yang, Xin Wang, Ruo Yuan, Enbo Wang
A new family of alkaline-earth metal-based porous coordination polymers are reported, exhibiting the same backbone with various guest molecules in their channels.
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Selective formation of five coordination polymer particles (CPPs) and their gas sorption properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06580K, Paper Hee Jung Lee, Kyeonga Lee, Won Cho, Yea Jin Cho, Moonhyun Oh
Rod-, lump-, ribbon-, sphere- and sea urchin-shaped coordination polymer particles (CPPs) are selectively synthesized from In3+ and three organic linkers. Significant increases in the gas uptake abilities of CPPs are achieved when CPPs are fabricated from the mixed linkers.
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Transformation of mesoporous Cu/Cu2O into porous Cu2O nanowires in ethanol
CrystEngComm, 2012, Accepted Manuscript
DOI: 10.1039/C2CE25045D, Communication Yu Ren, Zhen Ma, Peter G Bruce
Here we report the transformation of ordered mesoporous Cu/Cu2O into porous Cu2O nanowires in ethanol. This transformation may be initiated by the oxidation of metallic Cu in the intergrowth Cu/Cu2O...
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Synthesis of LiV3O8 nanosheets as a high-rate cathode material for rechargeable lithium batteries
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06326C, Paper Haiyan Wang, Yu Ren, Yuan Wang, Wenjie Wang, Suqin Liu
LiV3O8 nanosheets with a thickness of 15-50 nm were synthesized by a facile hydrothermal method, which exhibited superior rate performance.
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Crystal Structures of (3R,3aR,4S,7R,7aS)-3-(Allyloxy)hexahydro-4,7-epoxyisobenzofuran-1(3H)-one and (3S,3aR,4S,7R,7aS)-3-((E)-But-2-en-1-yloxy)hexahydro-4,7-epoxyisobenzofuran-1(3H)-one: Confirmation of NMR Predicted Stereocentre Geometry
Abstract Crystal structures of two isomeric norcantharidin derivatives (3R,3aR,4S,7R,7aS)-3-(allyloxy)hexahydro-4,7-epoxyisobenzofuran-1(3H)-one (7b), and (3S,3aR,4S,7R,7aS)-3-((E)-but-2-en-1-yloxy)hexahydro-4,7-epoxyisobenzofuran-1(3H)-one (8a) have been determined. In both instances the equivalent enantiomer was also obtained. The crystal structures of these compounds
clarify the stereochemistry inferred only by NMR analysis before.
Graphical Abstract Two norcantharidin analogues have been separated into their two possible diastereomers and the structural identity of each
compound has been confirmed from their corresponding crystal structures and NMR.
- Content Type Journal Article
- Category Communication
- Pages 1-6
- DOI 10.1007/s10870-012-0275-z
- Authors
- Mark Tarleton, Chemistry, School of Environmental and Life Sciences, University of Newcastle, Callaghan, NSW 2308, Australia
- Paul V. Bernhardt, School of Chemistry and Molecular Biosciences, University of Queensland, Brisbane, QLD 4072, Australia
- Adam McCluskey, Chemistry, School of Environmental and Life Sciences, University of Newcastle, Callaghan, NSW 2308, Australia
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Structures of Two (E)-3-Substituted Cinnamoylbenzotriazole 1-Oxides
Abstract The molecule of (E)-3-(3-MeOC6H4CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O2NC6H4CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) Å, respectively, and are in the region found for related compounds. There are no strong intermolecular
hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions
in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna21, with a = 25.061 (2) Å, b = 3.6997 (2) Å, c = 14.2623 (12) Å and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) Å, b = 10.8440 (6) Å, c = 11.4965 (6) Å, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2.
Graphical Abstract Different combinations of intermolecular interactions generate different three-dimensional arrangements in the two ( E)-3-substituted cinnamoylbenzotriazole 1-oxides
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- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0260-y
- Authors
- R. Alan Howie, Department of Chemistry, University of Aberdeen, Meston Walk, Old Aberdeen, AB24 3UE Scotland, UK
- Marcus V. N. de Souza, Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos—Farmanguinhos, R. Sizenando Nabuco, 100, Manguinhos, Rio de Janeiro, RJ 21041-250, Brazil
- Camilo H. da Silva Lima, Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos—Farmanguinhos, R. Sizenando Nabuco, 100, Manguinhos, Rio de Janeiro, RJ 21041-250, Brazil
- James L. Wardell, Centro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela, Campus de Manguinhos, Av. Brasil 4365, Rio de Janeiro, RJ 21040-900, Brazil
- Solange M. S. V. Wardell, CHEMSOL, 1 Harcourt Road, Aberdeen, AB15 5NY Scotland, UK
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An unusual 3D metal-organic framework, {[Ag4([small mu ]4-pzdc)2([small mu ]-en)2][middle dot]H2O}n: C-HAg, N-HAg and (O-H)Ag interactions and an unprecedented coordination mode for pyrazine-2,3-dicarboxylate
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06603C, Paper Okan Zafer Yesilel, Gunes Gunay, Cihan Darcan, Mustafa Serkan Soylu, Seda Keskin, Seik Weng Ng
A novel 3D metal-organic framework, {[Ag4([small mu ]4-pzdc)2([small mu ]-en)2][middle dot]H2O}n, was found to demonstrate a new pzdc ligand coordination mode and argentophilic interactions. The complex possessed good antimicrobial activity.
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Two organic-inorganic hybrid 1-D and 3-D polyoxotungstates constructed from hexa-CuII substituted sandwich-type arsenotungstate units
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06298D, Paper Junwei Zhao, Dongying Shi, Lijuan Chen, Xiaomeng Cai, Zhiqiao Wang, Pengtao Ma, Jingping Wang, Jingyang Niu
Two hexa-CuII sandwiched arsenotungstates [Cu(en)2(H2O)]2[Cu(en)2][Cu6(en)2(H2O)2(B-[small alpha]-AsW9O34)2][middle dot]en[middle dot]9H2O and [Cu(dap)2]3[Cu6(dap)2 (H2O)2(B-[small alpha]-AsW9O34)2][middle dot]4H2O have been prepared and characterized.
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Unusual [small pi]--[small pi]- stacking interactions between 5,5[prime or minute]-azotetrazolate(AT) anions in six AT based 3d metal photochromic complexes
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06606H, Paper Jiao-Min Lin, Yan-Xuan Qiu, Wen-Bin Chen, Meng Yang, Ai-Ju Zhou, Wen Dong, Chang-En Tian
Unusual face-to-face AT2¬-AT2¬ [small pi]¬-[small pi]¬ stacking interactions with the separated interplanar center to center distances ranging from 3.32 to 4.0 A were observed in six 3d metal complexes.
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Synthesis, structure, fluorescent and magnetic properties of a series of coordination polymers based on a long and flexible bis-triazole ligand
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06290A, Paper Nan Wang, Yue-Chao Feng, Wei Shi, Bin Zhao, Peng Cheng, Dai-Zheng Liao, Shi-Ping Yan
Reaction of the long and flexible ligand with transition metal ions gave six novel 2D and 3D coordination polymers.
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Solvent-induced syntheses of 2D/3D [AgSCN]n-based supramolecular isomers with unusual topologies: structural, theoretical and nonlinear optical studies
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06610F, Paper Jianghua Li, Suci Meng, Jinfang Zhang, Yinglin Song, Zhipeng Huang, Huajian Zhao, Hongyang Wei, Wenjiang Huang, Marie P. Cifuentes, Mark G. Humphrey, Chi Zhang
Three topologically distinct [AgSCN]n-based coordination polymers have been successfully constructed by solvent-induced assembly and exhibit increasing third-order NLO properties.
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Guest-dependent host structures and host-induced guest assemblies
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06040J, Paper Hye Jeong Park, Myunghyun Paik Suh
Self-assembly of the CuII bismacrocyclic complex and 1,4-benzenedicarboxylate in water affords 2D brick-wall, 1D ladder, and 1D zigzag chain structures, depending on the added organic guest template. Guest molecules also interact with each other and with the host to form a 1D column or 2D noncovalent organic layer, and are packed in the host network.
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One-step solvothermal synthesis of nickel selenide series: Composition and morphology control
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06474J, Paper Binxia Yuan, Weiling Luan, Shan-tung Tu
Series of nickel selenide were quickly synthesized via a solvothermal-reduction process. All three stable phases were obtained at room temperature. The influence of solvents on the composition, phase structure and morphology was discussed.
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Synthesis, Characterization and Crystal Structure of (Z)-3-(4-Chlorophenylamino)-1-Phenylbut-2-En-1-One
Abstract The title compound (Z)-3-(4-chlorophenylamino)-1-phenylbut-2-en-1-one, has been prepared in good yield from the condensation reaction of benzoylacetone
and 4-chloroaniline, catalyzed by two drops of formic acid. The compound was characterized by 1H NMR, 13C NMR, IR spectroscopy, mass spectrometry, elemental analysis, thermogravimetric analysis (TGA), differential scanning calorimetry
(DSC), and single crystal X-ray diffraction. The compound crystallized in the monoclinic crystal system with space group P21/n, Z = 4, V = 1370.3(7) Å3, and unit cell parameters a = 6.4063(19) Å, b = 7.085(2) Å, c = 30.194(9) Å, α = 90°, β = 90.824(5)° and γ = 90°. The crystal structure reveals that the compound exists in the enamino-ketone form and not the enol-imine form. Moreover,
TGA/DSC analyses of the title compound was studied, showing two distinct endothermic peaks at temperatures of 134.05 and 302.71 °C,
corresponding to melting and boiling points, respectively.
Graphical Abstract The crystal structure reveals that the compound exists in the enamino-ketone form and not the enol-imine form. Moreover, TGA/DSC
analyses of the title compound was studied, showing two distinct endothermic peaks at temperatures of 134.05 and 302.71 °C,
corresponding to melting and boiling points, respectively
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- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-012-0276-y
- Authors
- Siddappa A. Patil, Department of Chemistry and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI 48859, USA
- Diego Gonzalez-Flores, Centro de Electroquímica y Energía Química (CELEQ) y Escuela de Química, Universidad de Costa Rica, San José, CR, USA
- Phillip A. Medina, Department of Chemistry, Central Michigan University, Mount Pleasant, MI 48859, USA
- Seth Dever, Department of Chemistry, Central Michigan University, Mount Pleasant, MI 48859, USA
- Michael Stentzel, Department of Chemistry, Central Michigan University, Mount Pleasant, MI 48859, USA
- Joshua Popp, Department of Chemistry, Central Michigan University, Mount Pleasant, MI 48859, USA
- Leslie W. Pineda, Centro de Electroquímica y Energía Química (CELEQ) y Escuela de Química, Universidad de Costa Rica, San José, CR, USA
- Mavis L. Montero, Centro de Electroquímica y Energía Química (CELEQ) y Escuela de Química, Universidad de Costa Rica, San José, CR, USA
- Joseph W. Ziller, Department of Chemistry, University of California, Irvine, CA 92697, USA
- Bradley D. Fahlman, Department of Chemistry and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI 48859, USA
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Picturing the induced fit of calix[5]arenes upon n-alkylammonium cation binding
CrystEngComm, 2012, Accepted Manuscript
DOI: 10.1039/C2CE06719F, Communication Melchiorre F. Parisi, Giuseppe Gattuso, anna notti, Sebastiano Pappalardo, Tullio Pilati, Giancarlo Terraneo
The serendipitous crystallization of a 1:1 endo-cavity complex between calix[5]arene penta-ester 1a and n-butylammonium ions sheds light on the conformational rearrangement -from cone-in to cone-out- this calixarene family undergoes upon...
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Facile synthesis of SnO2 nanocrystalline tubes by electrospinning and their fast response and high sensitivity to NOx at room temperature
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06405G, Paper Chao Jiang, Guo Zhang, Yan Wu, Li Li, Keying Shi
Tin dioxide nanocrystalline tubes (TONTs) which predominantly consist of 5-10 nm SnO2 nanoparticles, are fabricated via the electrospinning process, followed by heat treatment. By using NOx as a probe molecule, the TONTs exhibit excellent sensing performances in terms of high response, fast response-recovery and good stability at room temperature.
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Coordination polymers, metal-organic frameworks and the need for terminology guidelines
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06488J, Highlight Stuart R. Batten, Neil R. Champness, Xiao-Ming Chen, Javier Garcia-Martinez, Susumu Kitagawa, Lars Ohrstrom, Michael O'Keeffe, Myunghyun Paik Suh, Jan Reedijk
Coordination polymers (CPs) and metal-organic frameworks (MOFs) are among the most prolific research areas of crystal engineering in the last 15 years, and the IUPAC Inorganic Chemistry Division has therefore initiated a task group that is currently trying to work out what they really are, or are not. This highlight is a progress report of IUPAC project 2009-012-2-200.
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Controlled Transformation of ZnO Nanobelts into CoO/Co3O4 Nanowires
CrystEngComm, 2012, Accepted Manuscript
DOI: 10.1039/C2CE06681E, Paper Chan Woong Na, Hyung-Sik Woo, Hyo-Joong Kim, Unyong Jeong, Jae-Ho Chung, Jong-Heun Lee
Highly crystalline CoO and Co3O4 nanowires were prepared by vapor-phase conversion of ZnO nanobelts. The ZnO nanobelts were successfully transformed into highly crystralline CoO nanowires by thermal thermal evaporation of...
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Structural and optical response of 2-Mercaptoethonal capped CdS nanocrystals to Fe3+ ions
AbstractCadmium sulfide (CdS) semiconductor nanocrystals (NCs) doped with Fe3+ have been synthesized via a solution-based method utilizing dopant concentrations of (0–5%) and employing 2-mercaptoehonal as a capping agent. X-ray diffraction (XRD) results showed that the undoped CdS NCs are in mixed phase of cubic and hexagonal, where as the doped CdS NCs are in hexagonal phase. The crystallite size was increased from ∼1.2 nm to ∼2 nm. Diffuse reflectance spectroscopy studies (DRS) reveals that the band gap energy was decreased with Fe doping and it lies in the range of 2.58 - 2.88 eV. Photoluminescence (PL) spectra of undoped CdS NCs show a strong green emission peak centered at 530 nm and a weak red emission shoulder positioned at 580 nm. After doping all the luminescence intensity was highly quenched and the green emission peak was shifted to orange region (580 nm), but the position of weak red emission shoulder was unaltered with doping. FTIR studies revealed that the NCs were sterically stabilized by 2-mercaptoethanol. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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The dissolution phenomenon of lysozyme crystals
AbstractDissolution studies on lysozyme crystals were carried out since the observed dissolution pattern look different from non-protein dissolved crystals. The Tetragonal, High Temperature and Low Temperature Orthorhombic morphologies, crystallized using sodium chloride, were chosen and the influence of different pH, salt and protein concentration on their dissolution was investigated. An increase in pH and/or salt concentration can modify the dissolution behaviour. The pattern of the crystals during the dissolution process will, therefore, develop differently. Frequently a skeleton like crystal pattern followed by a falling apart of the crystals is observed. The multi-component character of the lysozyme crystal (protein, water, buffer, salt) as well as “solvatomorphism” gives first insights in the phenomena happening in the dissolution process. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Microstructure and cathodoluminescence study of GaN nanowires without/with P-doping
AbstractIn this work, P-doped GaN nanowires were synthesized in a co-deposition CVD process and the effects of P-doping on the microstructure and cathodoluminescence (CL) of GaN nanowires were studied in details. SEM observation and CL measurments demonstrated that P-doping has led to a rough morphology evolution and a depression of the band-gap emission of GaN nanowires, whereas the visible emission of GaN nanowires was obviously enhanced. Finally, the corresponding morphology transition and optical properties of GaN nanowires with P-doping were discussed. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Parity violation and parity conservation in unstirred crystallization: Effect of first crystals
AbstractStatistics of nucleation of chiral forms was studied to establish the effect of the number of first crystals and their handedness on distributions of enantiomers. Various bimodal, trimodal and unimodal distributions are obtained in unstirred crystallization, depending on the number of initial crystals and growth conditions. The binomial distribution satisfactorily describes experimental distributions of enantiomeric excess and may be used to predict distributions and probabilities of nucleation of enantiomers. The first nucleated crystals determine the handedness of secondary crystals, and number of initial crystals governs statistics of chiral nucleation. According to the binomial distribution if single crystals nucleate as the first, the bimodal distributions result with D and L peaks. If LD, LL, and DD pairs are nucleated as first, trimodal distributions with D, R, and L peaks are created, and if groups of crystals of various handedness nucleate as the first the unimodal distributions of enantiomeric excess with racemate R peaks are formed. Chiral nucleation experiments on sodium bromate were the basis for the theoretical considerations and verifications of predictions resulting from binomial distributions on probabilities of the creation of L and D crystals, and racemates, and the presence of D, L, and R peaks in the distributions. Growth conditions affect the number of the first crystals and effectiveness of cloning, and as a result, the distributions of enantiomers. Formation of pure enantiomers and/or racemates proves that the conservation of chiral symmetry, and the breakage of chiral symmetry can occur in unstirred crystallization. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Growth of AlN single crystals on 6H-SiC (0001) substrates with AlN MOCVD buffer layer
Abstract6H-SiC (0001) deposited 300 nm thick AlN film by MOCVD was used as the substrate to grow AlN crystals by the physical vapour transport (PVT) method. It was confirmed that c-axis oriented AlN films were grown and this material had a 3D growth mode. The root mean square (RMS) value for the film was measured to be 2.17 nm. Nucleation and further growth of AlN on so prepared substrate was investigated. Colorless and transparent AlN crystal with 1 mm thick and 40 mm in diameter was obtained after 4 h growth on this substrate. The transparent AlN showed strong (0001) texture XRD patterns, only the (0002) reflection was observed in symmetric θ-2θ scans. The full width at half maximum for a (0002) X-ray rocking curve was less than 0.1° indicating good crystalline quality. Anisotropic etchings in molten KOH shows that the growth (0001) plane exposed to the AlN source predominately has an aluminum polarity, no N-polar inversion domains were observed. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Top-seeded growth, optical properties and theoretical studies of noncentrosymmetric Te2V2O9
AbstractA single crystal of Te2V2O9 with dimensions of 15×15×5 mm3 has been grown by the top-seeded growth method. Infrared and transmission spectra indicate the transmission cutoff wavelength of Te2V2O9 crystal is about 620 nm in visible region and 6.2 μm in infrared region. In addition, band structure and density of states calculations of Te2V2O9 were carried out using the total-energy code CASTEP based on density functional theory. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Optical properties and synthesis of CuInSe2 thin films by selenization of Cu/In layers
AbstractIn this paper, we report the effect of annealing temperature on the properties of copper indium diselenide (CuInSe2) thin films. The CuInSe2 thin films were fabricated at 500 °C for 2 h by annealing Cu-In layers (as precursors) selenized in a glass tube with pure selenium powder. The structural and morphological properties of the CuInSe2 thin films were characterized respectively by means of x-ray diffraction (XRD) and field-emission scanning electron microscope (FE-SEM). The type of CuInSe2 thin film has been identified as direct allowed and the band gap value was determined. The study of UV/Visible/NIR absorption shows that the band gap value of CuInSe2 thin film is about 1.07 eV, which is within an optimal range for harvesting solar radiation energy. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Low temperature photoluminescence studies on semiorganic tris thiourea copper (I) chloride single crystal
AbstractSemiorganic tris thiourea copper (I) chloride (TTCC) single crystals have been synthesized from copper (II) chloride via slow evaporation technique. The stoichiometry of the grown anhydrous complex crystal has been confirmed by elemental CHNS (C, H, N and S) and atomic absorption spectrophotometric (AAS) analysis. The crystal structure with space group has been confirmed by single crystal and powder X-ray diffraction (XRD) studies. The FTIR study assigned the presence of functional groups and confirmed the co-ordination of metal ions with thiourea. It also confirmed the transition from Cu2+ to Cu+ when thiourea combined with Copper (II) chloride. The optical transparency of the crystal has been studied by UV-Vis spectrum and deduced the energy gap. The room temperature Photoluminescence (PL) spectrum reported maximum emission line at 410.92 nm and Stokes shift has been determined as 75 nm or 16.5 eV. Low temperature luminescence study from 300 K to 77 K exhibited three blue emission peaks and one green emission peak. The green emission band has been assigned to recombination of an electron in a shallow trap and Cu2+. Blue emission has been attributed to S2- vacancies. The interesting hysteresis loop has been exhibited by the variation of energy gap with low temperature. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Cover Picture: Cryst. Res. Technol. 2/2012
AbstractThe cover picture shows the 3-D morphology of a Sapphire crystal grown under the condition of TH = 2500-3t K, u = U2. (see pages 175–182) (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Nucleation of GaN on sapphire substrates at intermediate temperatures by Hydride Vapor Phase Epitaxy
AbstractA novel approach to deposit GaN layers directly on a sapphire substrate by Hydride Vapor Phase Epitaxy is presented. The two-step deposition process includes the growth of GaN nucleation layers at intermediate temperatures in the range of 750 – 900 °C and subsequent high-temperature overgrowth at about 1040 °C. Closed and non-closed nucleation layers with a thickness of up to 2 μm were produced and characterized by scanning and transmission electron microscopy, micro-Raman spectroscopy and X-ray diffraction. A growth temperature of 780 °C is found to be optimal with respect to density and size distribution of nucleation islands. Raman measurements performed on the nucleation layers reveal nearly zero residual stress indicating effective stress relaxation on cooling down from growth temperature. The results of first overgrowth experiments demonstrate the possibility to grow 10 μm thick, crack-free GaN layers of high crystalline quality on the nucleation layers. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Growth and characterization of highly c-axis textured SrTiO3 thin films directly grown on Si(001) substrates by ion beam sputter deposition
AbstractHighly c-axis textured SrTiO3 (STO) thin films have been directly grown on Si(001) substrates using ion beam sputter deposition technique without any buffer layer. The substrate temperature was varied, while other parameters were fixed in order to study effect of substrate temperature on morphology and texture evolution of STO films. X-ray diffraction, pole figure analysis, atomic force microscope, and high-resolution electron microscopy were used to characterize and confirm quality and texture of the STO films. The experimental results show that optimum substrate temperature to achieve highly c-axis textured films is at 700 °C. The full width at half maximum (FWHM) of 002STO was found to be 2° and fraction of (011) orientation was as low as 1%. The surface morphology was Volmer-Weber growth mode with a small roughness ∼1 nm. The lowest leakage current density (5.8 μA/cm2 at 2 V) and the highest dielectric constant (εSTO ∼ 98) were found for highly c-axis textured films grown at 700 °C. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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The color of langatate crystals and its relationship with composition and optical properties
AbstractLangatate crystals grown by the Czochralski method in 〈0001〉 and 〈01 1〉 directions both without subsequent annealing (from colorless to orange crystals) and with vacuum (colorless and pale-green crystals) and air (orange crystal) annealing have been investigated by neutron diffraction, X-ray diffraction and optical spectroscopy. The main types of point defects were compared with absorption bands: oxygen vacancies - VO•• (0.35-0.36 µm), the vacancies in the lanthanum position - VLa‴ (0.29-0.30 µm); the absorption band at 0.48-0.49 µm is typical for the colored samples. The relationship between the X color coordinate (red component) and the oxygen contents has been obtained. The green color of the sample annealed in vacuum is due to the presence of Ta+3 ions in the La(Ta3+,Ga)O3 phase that has the structural and geometric agreement with langatate structure. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Substrate effect on microstructure and optical performance of sputter-deposited TiO2 thin films
AbstractThis study deals with the role of the different substrates on the microstructural, optical and electronical properties of TiO2 thin films produced by conventional direct current (DC) magnetron sputtering in a mixture of pure argon and oxygen using a Ti metal target with the aid of X–ray diffractometer (XRD), ultra violet spectrometer (UV–vis) and atomic force microscopy (AFM) measurements. Transparent TiO2 thin films are deposited on Soda lime glass, MgO(100), quartz and sitall substrates. Phase purity, surface morphology, optical and photocatalytic properties of the films are compared with each other. It is found that the amplitude of interference oscillation of the films is in a range of 77-89%. The transmittance of the film deposited on Soda lime glass is the smallest while the film produced on MgO(100) substrate obtains the maximum transmittance value. The refractive index and optical band gap of the TiO2 thin films are also inferred from the transmittance spectra. The results show that the film deposited on Soda lime glass has the better optical property while the film produced on MgO(100) substrate exhibits much better photoactivity than the other films because of the large optical energy band gap. As for the XRD results, the film prepared on MgO(100) substrate contains the anatase phase only; on the other hand, the other films contain both anatase and rutile phases. Furthermore, AFM images show that the regular structures are observed on the surface of all the films studied. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Process design for the shape control of crystals grown by Kyropoulos or SAPMAC method
AbstractA mathematical model has been proposed to design the process for growing a shaped crystals by Kyropoulos method or SAPMAC method. Crystal shape evolution behaviours under various processes were analysed. The results show that the crystal would go through a transitory shoulder-expanding stage after which the crystal diameter rapidly decreases under a constant pulling rate and a constant heater temperature. Reducing pulling rate and heater temperature could depress the decrease of crystal diameter after the shoulder-expanding stage so that enhance the length of crystal. However, the crystal diameter is more sensitive to pulling rate than to heater temperature, and an equal-diameter crystal can not be grown in non-undercooled melt by soley reducing the heater temperature. That means that adjusting the pulling rate is the most effective and convenient approach for controlling crystal diameter evolution and simultaneously decreasing both the pulling rate and the heater temperature is the optimal process for growing an equal-diameter crystal. Moreover, a numerical approach for quantifactional designing crystal shape and corresponding growth processes was proposed according to the model, an example of crystal shape design was given out. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Sol-gel synthesis of electrospun BaO/MnO nanocomposite fibers and their magnetic characterization
AbstractA new approach, combining in-situ sol-gel process with electrospinning, was used to prepare magnetic barium acetate/manganese acetate/poly (vinyl alcohol) (PVA) composite nanofibers. The composite gel was synthesized by sol-gel method in the presence of 10 wt.% PVA aqueous solution. PVA was used as stabilizer and polymeric matrix. The resultant barium acetate/manganese acetate/PVA composite nanofibers were calcined at 1023 K for 5 h. This formed BaO/MnO nanocomposite crystalline fibers with average diameter less than 100 nm and were characterized with Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), Energy Dispersive X-ray Analysis (EDAX), powder X-ray diffractometer (XRD), UV-Vis-Spectroscopy (UV) and Vibrating Sample Magnetometer (VSM) respectively. These composite fibers exhibited a uniform cylindrical morphology, with the BaO/MnO nanoparticles implanted in the fibers. M-H curves were obtained at 300 K and 20 K. From the M-H curves, room temperature ferromagnetism was observed at 300 K. At low temperatures, the ferromagnetic behavior was masked by the paramagnetic behavior. The saturation magnetization at 300 K was found to be 0.004 emu /g and the saturation magnetization at 20 K was found to be 0.658 emu /g. The magnetization at 20 K was found to be very large and it was several times larger than at 300 K. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Morphology control of rutile TiO2 hierarchical architectures and their excellent field emission properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06392A, Paper Debabrata Sarkar, Chandan. K. Ghosh, Kalyan K. Chattopadhyay
The morphology of the TiO2 hierarchical architecture morphologies including cauliflower, 3D microspheres, densely-packed array, nanorod with step-edge facets and multi-level branched architectures was achieved by varying the volume fraction of HCl during hydrothermal synthesis.
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Chloromethylation as a functionalisation pathway for metal-organic frameworks
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06594K, Communication Maarten G. Goesten, Karthick B. Sai Sankar Gupta, Enrique V. Ramos-Fernandez, Hossein Khajavi, Jorge Gascon, Freek Kapteijn
A mild and safe chloromethylation of metal-organic frameworks is presented. After this post-synthetic functionalization, chlorine can be substituted by a wide range of moieties to obtain various multifunctional materials. The method can in principle be extended to coordination polymers with exposed aromatic rings.
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Structures and magnetic properties of Mn and Co inorganic-organic frameworks with mixed linear dicarboxylate ligands
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE05947A, Paper Paul J. Saines, Phillip T. Barton, Prashant Jain, Anthony K. Cheetham
The first transition metal frameworks containing two distinct linear dicarboxylate ligands are described and are antiferromagnets, which undergo different transitions with increasing applied field.
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Isolation, characterization and phase transformation of new ginsenoside compound k hydrate and methanol solvates
AbstractTwo new solvates of ginsenoside compound K (nonstoichiometric hydrate/CKH and methanol solvate/CKM) have been discovered and characterized in this paper. They were obtained through cooling crystallization in different solvents, and CKM could be prepared by transformation from CKH as well. The solvates were analysed by Power X-ray diffraction (PXRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and fourier transform infrared (FTIR) spectroscopy. From the thermal studies, it is shown that the two new products are both solvates with different onset melting points. The PXRD and FTIR data support different crystal structures of them. It also describes the solution-mediated phase transformation from CKH to CKM with a combination usage of process analytical technology tools. It is shown that the transformation process can be divided into three stages. The results reveal that seeding and low temperature help to accelerate the transformation, but initial solution concentration do little to the transformation kinetics. The kinetics and the rate-controlling step for the transformation depend on the nucleation of the CKM. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Solubility data of trisodium citrate hydrates in aqueous solution and crystal-solution interfacial energy of the pentahydrate
AbstractIn this paper, the solubility of trisodium citrate dihydrate and trisodium citrate pentahydrate in water was experimentally determined. From solubility data, it was found that the relationship between trisodium citrate dihydrate and trisodium citrate pentahydrate is enantiotropic with a transition temperature at 315.4±1.0 K. Different hydrates can be isolated safely by controlling the crystallization temperature. The induction periods of trisodium citrate pentahydrate in aqueous solution were measured at different temperatures. The crystal–solution interfacial energy was calculated by using classical nucleation (CL) theory, mononuclear (MN) and polynuclear (PL) mechanisms through the relationship between induction period and supersaturation. It was found that the interfacial energy values calculated by using the CL theory and the MN model are nearly the same while interfacial energy calculated by PN model are about 40% higher. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Preparation of Li2CO3 by gas-liquid reactive crystallization of LiOH and CO2
AbstractA spinning disk reactor (SDR) was used in this research to prepare Li2CO3 by gas-liquid reactive crystallization of LiOH and CO2. It was found that the end pH value of the above reaction should be controlled within the range of 9.0-9.5 to obtain a high yield of Li2CO3. The effects of operational parameters (including the temperature, the concentration of LiOH solution, the rotation rate of the spinning disk, the circulation rate of LiOH slurry, the flow rate of CO2 and the ultrasound field) on the particle size and the yielding rate were investigated by an orthogonal experiment. The results show the significant factors influencing the particle size are the ultrasound field, the temperature and the flow rate of CO2. As for the yielding rate, the temperature, the concentration of LiOH solution and the flow rate of CO2 exert obvious impacts, while the effects of ultrasound field and the rotation rate of the spinning disk are limited. The SEM images show the Li2CO3products are flower-like particles, which are composed of plate-like primary crystals. The size analysis shows the volume mean particle size of the Li2CO3products ranges 37-90 μm depending on the various experimental conditions. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Coordination Network Formed Between 5,5′-Bipyrimidine and Copper(I) Iodide
Abstract The X-ray crystal structure of the coordination network formed between 5,5′-bipyrimidine and copper(I) iodide is described.
The structure (C8H6N2Cu2I2) is monoclinic with a = 7.3300(8), b = 9.1834(11), c = 9.0881(10) Å, α = γ = 90, β = 92.143(2)o and space group P21/c. The asymmetric unit contains one half of the bipyrimidine and one copper iodide moiety. In the three dimensional network
each bipyrimidine is coordinated to four copper atoms and the copper iodide centers are dimeric units each of which is coordinated
to four bipyrimidine units.
Graphical Abstract [The X-ray structure of the coordination network formed between 5,5′-bipyrimidine and copper(I) iodide is reported.]
- Content Type Journal Article
- Category Original Paper
- Pages 1-3
- DOI 10.1007/s10870-011-0268-3
- Authors
- Eric Bosch, Department of Chemistry, Missouri State University, 901 South National Avenue, Springfield, MO, USA 65897
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Molecular Structure, Thermal Reactivity, Spectral Properties and Biological Activities of Hydrazinium Metal(II) and Metal(III) Ethylenediaminetetraacetate Hydrates
Abstract Hydrazinium metal(II) ethylenediaminetetraacetate dihydrates, [N2H5M(Hedta)](H2O)2 where M = Fe(II), Co(II) or Ni(II) and hydrazinium metal(III) ethylenediaminetetraacetate monohydrates, N2H5[M(edta)(H2O)] where M = Cr(III), Fe(III) or Co(III) have been prepared and characterized by chemical analyses, magnetic moment, electronic
and infrared spectra and X-ray powder diffraction studies. The X-ray single crystal structures of Ni(II) and Fe(III) complexes
were determined. The nickel complex is octahedral with pentadentate Hedta3− ion and the sixth site is occupied by hydrazinium cation. However, Fe(III) complex is found to be seven coordinated with
a hexadentate edta4− anion and a water molecule which occupying the seventh site of the coordination sphere. Both the sets of complexes show enhanced
antioxidant activity than their non-hydrazinium counterparts. However, the metal(III) complexes show better antioxidant activity
than the corresponding metal(II) complexes. The metal(II) and metal(III) complexes have been also subjected to antiviral screening.
These results show that these complexes are active against HSV-1 and HSV-2 viruses.
Graphical Abstract Hydrazinium complexes of metal(II) and metal(III) ethylenediaminetetraacetate hydrates have been synthesized and characterized
by analytical, spectral, thermal and X-ray studies. The crystal structures of Ni(II) and Fe(III) complexes have been described.
The antioxidant and antiviral studies have also been presented.
- Content Type Journal Article
- Category Original Paper
- Pages 1-10
- DOI 10.1007/s10870-012-0274-0
- Authors
- R. Ragul, Department of Chemistry, Government Arts College, Udhagamandalam, Tamil Nadu 643 002, India
- B. N. Sivasankar, Department of Chemistry, Government Arts College, Udhagamandalam, Tamil Nadu 643 002, India
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Co-crystals of caffeine and piracetam with 4-hydroxybenzoic acid: Unravelling the hidden hydrates of 1 : 1 co-crystals
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE25080B, Communication Srinivasulu Aitipamula, Pui Shan Chow, Reginald B. H. Tan
Attempts to prepare 1 : 1 co-crystals of caffeine and piracetam with 4-hydroxybenzoic acid have led to the serendipitous discovery of hydrates of a previously unknown 1 : 1 co-crystal of caffeine and 4-hydroxybenzoic acid, and a known 1 : 1 co-crystal of piracetam and 4-hydroxybenzoic acid.
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Formation, structure and physical properties of a series of [small alpha]-MoO3 nanocrystals: from 3D to 1D and 2D
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06567C, Paper Le Xin Song, Juan Xia, Zheng Dang, Jun Yang, Liang Bing Wang, Jie Chen
The structural transformation of [small alpha]-MoO3 crystals from a 3D nano-shuttle to a 1D nano-belt to a 2D nano-multilayer can be easily achieved just by increasing sintering temperatures.
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Two-dimensional (6,3) networks obtained with the {Cu3(Hmesox)3}3- secondary building unit (H4mesox = mesoxalic acid)
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06418A, Paper Beatriz Gil-Hernandez, Pedro Gili, Jorge Pasan, Joaquin Sanchiz, Catalina Ruiz-Perez
The combination of the [Cu3(Hmesox)3(H2O)x]3- trinuclear entities with La(III) ions yields the MOFs 1 and 2 which display the (6,3) two-dimensional topology and a magnetic behavior which corresponds to a triangular copper(II) trinuclear unit.
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Self-assembled porous hierarchical-like CoO@C microsheets transformed from inorganic-organic precursors and their lithium-ion battery application
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06497A, Paper Jun Liu, Yichun Zhou, Chunping Liu, Jinbin Wang, Yong Pan, Dongfeng Xue
Porous hierarchical-like CoO@C nanoarchitectures as anodes for lithium-ion batteries exhibit highly reversible capacity, excellent cycling performance and good rate capability.
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Synthesis of spherical NbB2-x particles by controlling the stoichiometry
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06436G, Communication Shenbao Jin, Ping Shen, Yanjun Li, Dongshuai Zhou, Qichuan Jiang
Spherical NbB2-x particles were synthesized for the first time by increasing the stoichiometry during self-propagating high-temperature synthesis.
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Simple chemical preparation of perovskite-based materials using alkali treatment
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06598C, Paper Po-Chin Chen, Min-Chiao Tsai, Yi-Jen Huang, Hsin-Tien Chiu, Chi-Young Lee
Cubic crystal growth via different stacking rates (R) between the (100), (110) and (111) planes.
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Anion-dependent assembly and solvent-mediated structural transformations of three Cd(II) coordination polymers based on 1H-imidazole-4-carboxylic acid
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06129E, Paper Song-Liang Cai, Mei Pan, Sheng-Run Zheng, Jing-Bo Tan, Jun Fan, Wei-Guang Zhang
The structures of three Cd(II) compounds largely dependent on the anions, and their structure transformation can be induced by an anion exchange process via a solvent-mediated mechanism.
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Dosable solvates of ivacaftor with high boiling point liquids
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06477D, Paper Yuegang Zhang, James Evans, William Rowe, Kirk Dinehart, Brian Quinn, Patrick Connelly
Ivacaftor, a small-molecule treatment for cystic fibrosis, forms butyric acid solvates that are stable and bioavailable in vivo.
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Luminescent lead(II) complexes: new three-dimensional mixed ligand MOFs
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06546K, Paper Francisco Javier Martinez Casado, Laura Canadillas-Delgado, Fabio Cucinotta, Andres Guerrero-Martinez, Miguel Ramos Riesco, Leonardo Marchese, Jose Antonio Rodriguez Cheda
The two Lead(II) complexes present interesting photophysical properties, and are characterized by XRD, DSC, TGA and UV-vis spectroscopy.
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Resonance-assisted amide protonation in dutasteride hydrochloride salt
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06421A, Paper Jagadeesh Babu Nanubolu, Balasubramanian Sridhar, Krishnan Ravikumar
Dutasteride hydrochloride salt is structurally interesting wherein only cyclic amide protonates while phenyl amide does not. The selective protonation is attributed to the enhanced amide resonance.
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Facile solvothermal synthesis and growth mechanism of flower-like PbTe dendrites assisted by cyclodextrin
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06417K, Paper Rencheng Jin, Gang Chen, Jian Pei, Chunshuang Yan, Xian Zou, Mingda Deng, Shuai Sun
The novel flower-like PbTe dendrites have been synthesized through a fast solvothermal method with the assistance of [small beta]-cyclodextrin.
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Citric acid-assisted hydrothermal synthesis of [small alpha]-NaYF4:Yb3+,Tm3+ nanocrystals and their enhanced ultraviolet upconversion emissions
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06311E, Paper Tao Jiang, Weiping Qin, Weihua Di, Renyuan Yang, Deming Liu, Xuesong Zhai, Guanshi Qin
Tm3+ and Yb3+ ions co-doped [small alpha]-NaYF4 nanocrystals (NCs) were prepared by a one step hydrothermal method with citric acid as the organic additive. Intense UV, blue and weak violet upconversion emissions were detected in the NCs.
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Static photoelasticity of gallium phosphide crystals
Abstract The piezo-optic effect (POE) in cubic GaP crystals (symmetry class 3 m) is studied in detail by interferometry. The relations for determining the absolute piezo-optic coefficients (POCs) π
im
or their combinations on a sample of X/45° cut at all allowable geometries of the experiment are recorded. The determination of a specific coefficient π
im
at different experimental geometries on samples of right cuts and a X/45° cut made it possible to find the π
im
values with a high accuracy and reliability.
- Content Type Journal Article
- Category Physical Properties of Crystals
- Pages 124-130
- DOI 10.1134/S1063774512010075
- Authors
- B. G. Mytsyk, Karpenko Physico-Mechanical Institute, National Academy of Sciences of Ukraine, Lviv, 79601 Ukraine
- A. S. Andrushchak, National University “Lvivska Politekhnica”, Lviv, 79013 Ukraine
- Ya. P. Kost’, Karpenko Physico-Mechanical Institute, National Academy of Sciences of Ukraine, Lviv, 79601 Ukraine
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Three-dimensional structure of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in the apo form and in complexes with coenzyme A and dephosphocoenzyme A
Abstract Crystals of phosphopantetheine adenylyltransferase (PPAT) from Mycobacterium tuberculosis in the apo form and in complexes with coenzyme A (PPAT/CoA) and dephosphocoenzyme A (PPAT/dPCoA) were grown in microgravity
by the capillary counter-diffusion method. The structures of PPAT Mt in the apo form and in complexes with ligands were solved based on the X-ray diffraction data collected from the grown crystals.
The crystal structures were refined at 1.76, 1.59, and 1.59 Å resolution to Rf factors of 0.175, 0.159, and 0.157 and Rfree
of 0.224, 0.208, and 0.206 for PPAT, PPAT/CoA, and PPAT/dPCoA, respectively. The atomic coordinates of the structures were
deposited in the Protein Data Bank (PDB ID: 3RFF, 3RHS, and 3RBA). In these structures, the ligand-binding sites were determined,
the environment of these sites was characterized, and the conformational changes accompanying the ligand binding were analyzed.
- Content Type Journal Article
- Category Structure of Macromolecular Compounds
- Pages 96-104
- DOI 10.1134/S1063774512010142
- Authors
- V. I. Timofeev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- E. A. Smirnova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- L. A. Chupova, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, ul. Miklukho-Maklaya 16/10, Moscow, 117871 Russia
- R. S. Esipov, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, ul. Miklukho-Maklaya 16/10, Moscow, 117871 Russia
- I. P. Kuranova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
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Structures and properties of layered barium borates Ba0.975[B6O9(OH)(O0.975Br0.025) · B2O(OH)3], Ba2[B5O8(OH)2](OH), Na2Ba2[B20O34(OH)4], and Ba5[B20O33(OH)4]H2O
Abstract A new hexaborate, Ba0.975[B6O9(OH)(O0.975Br0.025) · B2O(OH)3], was synthesized under hydrothermal conditions. This compound is structurally similar to tunnelite and the synthetic borates
Pb[B6O10(OH) · B2O(OH)3], Pr[B6O10(OH) · B2O(OH)4], and Nd[B6O10 · B3O3(OH)4] · H2O studied earlier. In the new hexaborate and the refined pentaborate Ba2[B5O8(OH)2]OH, in which the polyanions adopt an orientation in layers unusual for pentaborates, thermal vibrations of the terminal groups
were revealed. This fact reflects the real crystal structure. The nonlinear optical properties of the crystals of the polar
pentaborate Na4Ba4[B20O34(OH)4] were determined. The crystal structure of the related pentaborate Ba5[B20O33(OH)4]H2O was considered. The factors most likely responsible for the difference in the second-harmonic generation signal for this
pair were revealed.
- Content Type Journal Article
- Category Structure of Inorganic Compounds
- Pages 64-72
- DOI 10.1134/S1063774511060034
- Authors
- E. L. Belokoneva, Faculty of Geology, Moscow State University, Moscow, 119992 Russia
- O. V. Dimitrova, Faculty of Geology, Moscow State University, Moscow, 119992 Russia
- S. Yu. Stefanovich, Faculty of Geology, Moscow State University, Moscow, 119992 Russia
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Morphological diagram of Savart-Masson bands of macrolocalized deformation
Abstract The dynamics and morphology of Savart-Masson bands of macrolocalized deformation during a tension test of flat samples of
aluminum-magnesium alloy Al-6wt.%Mg with a constant stress rate have been investigated in situ using high-speed video recording. A phenomenological classification of the Savart-Masson bands
according to the morphological and kinetic peculiarities is presented. This classification includes six types of deformation
bands which replace each other with an increase in stress. A morphological diagram of Savart-Masson deformation bands is obtained
for the first time. These bands differ significantly from the A, B, and C deformation bands during a tension test with a constant strain rate under the conditions of the Portevin-Le Chatelier effect.
- Content Type Journal Article
- Category Real Structure of Crystals
- Pages 105-111
- DOI 10.1134/S1063774511030308
- Authors
- A. A. Shibkov, Tambov State University, Tambov, 392000 Russia
- A. E. Zolotov, Tambov State University, Tambov, 392000 Russia
- M. A. Zheltov, Tambov State University, Tambov, 392000 Russia
- A. A. Denisov, Tambov State University, Tambov, 392000 Russia
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New criterion for conformational polymorphism
Abstract An analysis of nonvalent interactions in 29 crystal structures of compounds that have the C
a
H
b
N
c
O
d
composition (salicylaldoxime, glycine, and 2,4,6,8,10,12-hexaazaisowurzitane) and form polymorphic modifications is performed
using molecular Voronoi-Dirichlet polyhedra. It is found that each conformational polymorph is characterized by a unique combination
of the types of intramolecular and intermolecular nonvalent interactions. It is shown that a criterion which takes into account
the total number of intramolecular nonvalent contacts and their distribution depending on the nature of neighboring atoms
and the rank of faces of molecular Voronoi-Dirichlet polyhedra can be used to reveal conformational polymorphs.
- Content Type Journal Article
- Category Crystal Chemistry
- Pages 33-42
- DOI 10.1134/S1063774511030291
- Authors
- V. N. Serezhkin, Samara State University, ul. Akademika Pavlova 1, Samara, 443011 Russia
- L. B. Serezhkina, Samara State University, ul. Akademika Pavlova 1, Samara, 443011 Russia
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Crystal structure of the NaCa(Fe2+, Al, Mn)5[Si8O19(OH)](OH)7 · 5H2O mineral: A new representative of the palygorskite group
Abstract A specimen of a new representative of the palygorskite-sepiolite family from Aris phonolite (Namibia) is studied by single-crystal
X-ray diffraction. The parameters of the triclinic (pseudomonoclinic) unit cell are as follows: a = 5.2527(2) Å, b = 17.901(1) Å, c = 13.727(1) Å, α = 90.018(3)°, β = 97.278(4)°, and γ = 89.952(3)°. The structure is solved by the direct methods in space
group P
and refined to R = 5.5% for 4168 | F| > 7σ( F) with consideration for twinning by the plane perpendicular to y (the ratio of the twin components is 0.52: 0.48). The crystal chemical formula ( Z = 1) is (Na 1.6K 0.2Ca 0.2)[Ca 2(Fe 3.62+Al 1.6Mn 0.8)(OH) 9(H 2O) 2][(Fe 3.92+Ti 0.1)(OH) 5(H 2O) 2][Si 16O 38(OH) 2] · 6H 2O, where the compositions of two ribbons of octahedra and a layer of Si tetrahedra are enclosed in brackets. A number of specific
chemical, symmetrical, and structural features distinguish this mineral from other minerals of this family, in particular,
from tuperssuatsiaite and kalifersite, which are iron-containing representatives with close unit cell parameters.
- Content Type Journal Article
- Category Structure of Inorganic Compounds
- Pages 43-48
- DOI 10.1134/S1063774511040225
- Authors
- R. K. Rastsvetaeva, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, 119333 Moscow, Russia
- S. M. Aksenov, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, 119333 Moscow, Russia
- I. A. Verin, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, 119333 Moscow, Russia
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Praphase concept for the phenomenological description of magnetoelectrics
Abstract Complex cascades of phase transitions with the alternation of antiferromagnetic, incommensurate, and magnetoelectric phases
are observed in most crystals having magnetoelectric properties. The entire variety of observed phase transitions in numerous
recent works is described by introducing several order parameters which are sequentially “condensed” with a decrease in temperature.
The possibility of introducing the praphase concept into consideration to reduce the number of order parameters and interpret
rich phase diagrams due to the smaller number of instabilities is demonstrated by the examples of MnWO4 and CuO magnetoelectrics. This approach is also used in the phenomenological description of the phase transitions in the
BiFeO3 ferroelectromagnetic with the cubic phase of the perovskite structure as a starting point.
- Content Type Journal Article
- Category Lattice Dynamics and Phase Transitions
- Pages 112-117
- DOI 10.1134/S1063774511060241
- Authors
- V. P. Sakhnenko, Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090 Russia
- N. V. Ter-Oganessian, Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090 Russia
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Basic analysis of reflectometry data software package for the analysis of multilayered structures according to reflectometry data
Abstract The main principles of developing the Basic Analysis of Reflectometry Data (BARD) software package, which is aimed at obtaining
a unified (standardized) tool for analyzing the structure of thin multilayer films and nanostructures of different nature
based on reflectometry data, are considered. This software package contains both traditionally used procedures for processing
reflectometry data and the authors’ original developments on the basis of new methods for carrying out and analyzing reflectometry
experiments. The structure of the package, its functional possibilities, examples of application, and prospects of development
are reviewed.
- Content Type Journal Article
- Category Surface and Thin Films
- Pages 134-143
- DOI 10.1134/S1063774511040031
- Authors
- S. B. Astaf’ev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- B. M. Shchedrin, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- L. G. Yanusova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
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Algorithmic crystal chemistry: A cellular automata approach
Abstract Atomic-molecular mechanisms of crystal growth can be modeled based on crystallochemical information using cellular automata
(a particular case of finite deterministic automata). In particular, the formation of heteropolyhedral layered complexes in
uranyl selenates can be modeled applying a one-dimensional three-colored cellular automaton. The use of the theory of calculations
(in particular, the theory of automata) in crystallography allows one to interpret crystal growth as a computational process
(the realization of an algorithm or program with a finite number of steps).
- Content Type Journal Article
- Category Theory of Crystal Structures
- Pages 10-17
- DOI 10.1134/S1063774511060149
- Authors
- S. V. Krivovichev, St. Petersburg State University, St. Petersburg, 199034 Russia
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Ab Initio calculation of elastic and electromechanical constants of langasite family crystals
Abstract Elastic and electromechanical (piezoelectric) constants for six langasite family crystals Ca3TaGa3Si2O14, Sr3TaGa3Si2O14, Ba3TaGa3Si2O14, La3Ta0.5Ga5.5O14, La3Nb0.5Ga5.5O14, La3Ga5SiO14 are calculated within the density-functional perturbation theory.
- Content Type Journal Article
- Category Physical Properties of Crystals
- Pages 131-133
- DOI 10.1134/S106377451106006X
- Authors
- A. P. Dudka, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
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Invar effect in PbFe1/2Nb1/2O3 ceramics
Abstract High-density lead ferroniobate PbFe1/2Nb1/2O3 (PFN) is prepared by conventional ceramic technology. Its structural properties are studied in a wide temperature range (293
≤ T ≤ 973 K). The following chain of phase transitions is established in the vicinity of the transition to the polar phase: Rh
(rhombohedral phase) (T < 363 K) → Psc (pseudo-cubic phase) (363 < T < 387 K) → C (cubic phase) (T > 387 K). The paraelectric range contains five ranges of constant unit-cell volume (invar effect): I (387 ≤ T ≤ 413 K), II (433 ≤ T ≤ 463 K), III (553 ≤ T ≤ 613 K), IV (743 ≤ T ≤ 773 K), and V (798 ≤ T ≤ 823 K). It is shown that the anomalous behavior of the PFN dielectric characteristics above the Curie temperature, which
was revealed previously, is associated with the specific features of its real (defect) structure, which is caused by the crystal-chemical
specificity of the main structure-forming agents: α-Fe2O3 and αht-Nb2O5.
- Content Type Journal Article
- Category Lattice Dynamics and Phase Transitions
- Pages 118-123
- DOI 10.1134/S1063774511040183
- Authors
- A. V. Pavlenko, Research Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090 Russia
- L. A. Shilkina, Research Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090 Russia
- L. A. Reznichenko, Research Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090 Russia
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Nanostructured crystals of Sr1−xRxF2+x fluorite phases and their ordering: 6. Microindentation analysis of crystals
Abstract Hardness, crack resistance, brittleness, and effective fracture energy have been studied for crystals of 24 fluorite phases
Sr1 − x
R
x
F2 + x
(R are 14 rare earth elements (REEs); 0 < x ≤ 0.5) and SrF2 grown by the Bridgman method from a melt. These characteristics change nonlinearly with an increase in the
REE content for Sr1 − x
R
x
F2 + x
(0 < x ≤ 0.5) with R = La, Nd, Sm, Gd, and Lu; it is maximum in the range x < 0.1 for all REEs. The changes in a number of REEs have been traced for an isoconcentration series of Sr0.90
R
0.10F2.10 crystals (R = La, Nd, Sm, Gd, Ho, Er-Lu, or Y) and crystals (similar in composition) with R = Tb and Dy. The hardness of Sr1 − x
R
x
F2 + x
crystals is higher by a factor of ∼2–3 than that of SrF2. The effect of decrease in microstresses in SrF2 crystals is confirmed by the isomorphic introduction of R
3+ ions into this crystalline matrix.
- Content Type Journal Article
- Category Nanomaterials
- Pages 144-150
- DOI 10.1134/S1063774511060113
- Authors
- M. Yu. Gryaznov, Physicotechnical Research Institute, Nizhni Novgorod State University, Nizhni Novgorod, Russia
- S. V. Shotin, Physicotechnical Research Institute, Nizhni Novgorod State University, Nizhni Novgorod, Russia
- V. N. Chuvil’deev, Physicotechnical Research Institute, Nizhni Novgorod State University, Nizhni Novgorod, Russia
- M. O. Marychev, Physicotechnical Research Institute, Nizhni Novgorod State University, Nizhni Novgorod, Russia
- E. A. Sul’yanova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- S. N. Sul’yanov, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- B. P. Sobolev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
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Nanoclusters based on pentagondodecahedra with shells in the form of D32, D42, and D50 deltahedra in crystal structures of intermetallic compounds
Abstract The TOPOS software package has been used to form a database of intermetallic compounds containing pentagondodecahedral d clusters (528 crystal structures of intermetallic compounds, 111 topological types, and 47 space symmetry groups). On the
whole, 606 atomic d configurations have been selected which are described by 14 point symmetry groups. Examples of nanoclusters are presented
which are precursors of the crystal structures of intermetallic compounds with the outer shell in the form of deltahedra D, which are formed above dodecahedra. These nanoclusters are identified in the automatic mode of structural data processing:
D32 (K8In6Ge40, Cs30Na3Sn162), D
42 (Ru3Be17, Y3Cd18, Ca3(Cd17Al)), and D
50 (Yb3Zn18, Ce3(Au14Sn3), Pr3Cd18, Eu4Cd25), where 32, 42, and 50 are the numbers of atoms in the shell. Similar deltahedra were found previously in icosahedral nanoclusters
(precursors of intermetallic compounds). Structures with the dodecahedral nanocluster precursors containing D42 and D50 deltahedra are approximants of MCd5.7 (M = Yb or Ca) quasicrystals and belong to the family of MCd6 (M = Ce, Pr, Nd, Sm, Eu, Gd, Dy, Yb, Y, or Ca).
- Content Type Journal Article
- Category Theory of Crystal Structures
- Pages 1-9
- DOI 10.1134/S1063774511040171
- Authors
- A. A. Pankova, Samara State University, Samara, 443011 Russia
- G. D. Ilyushin, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- V. A. Blatov, Samara State University, Samara, 443011 Russia
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Effect of the ultrasonic frequency on the multiple X-ray scattering from a LiNbO3 crystal modulated by a surface acoustic wave
Abstract The effect of multiple scattering on the formation of the θ-2θ scan curves for a crystal modulated by a surface acoustic wave
(SAW), depending on the ultrasonic frequency, has been investigated in the frame-work of the dynamical theory of X-ray diffraction.
A model of a Rayleigh surface wave has been analyzed as applied to X-ray diffraction with allowance for the transverse and
longitudinal elastic lattice strains. Using the example of the 127° Y′ cut of the LiNbO3 crystal, it is established that the effects of multiple scattering can be neglected for ultrasonic frequencies above 650
MHz; this finding significantly simplifies the numerical calculations of X-ray diffraction from a crystal modulated by a short-wavelength
SAW. A comparative quantitative analysis of the experimental data on synchrotron scattering from the 127° Y′ cut of a LiNbO3 crystal modulated by a 952-MHz SAW have been performed, both taking into account and neglecting the effects of multiple scattering.
It is shown that the computation time can be reduced by 2 to 3 orders of magnitude.
- Content Type Journal Article
- Category Diffraction and Scattering of Ionizing Radiations
- Pages 24-32
- DOI 10.1134/S1063774511040213
- Authors
- V. I. Punegov, Komi Research Center, Ural Branch, Russian Academy of Sciences, Syktyvkar, 167982 Russia
- D. V. Roshchupkin, Institute of Microelectronics Technology and High Purity Materials, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia
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Effect of strain in crystal on the forbidden reflections in the resonant diffraction of synchrotron radiation
Abstract The effect of strain (either static or caused by long-wavelength acoustic oscillations) on the energy spectrum and the azimuthal
dependence of the intensity of “forbidden” reflections in crystals at the energy of incident radiation close to the absorption
edge is considered. It is shown that a strain causing a weak change in the unit-cell symmetry may additionally contribute
to the tensor atomic factor. Examples of changes in the azimuthal dependence of forbidden-reflection intensity in zinc oxide
ZnO and potassium dihydrogen phosphate KH2PO4 are considered.
- Content Type Journal Article
- Category Diffraction and Scattering of Ionizing Radiations
- Pages 18-23
- DOI 10.1134/S1063774511040146
- Authors
- G. T. Mulyavko, Moscow State University, Moscow, 119991 Russia
- E. N. Ovchinnikova, Moscow State University, Moscow, 119991 Russia
- A. P. Oreshko, Moscow State University, Moscow, 119991 Russia
- V. E. Dmitrienko, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- E. Kh. Mukhamedzhanov, National Research Centre Kurchatov Institute, pl. Akademika Kurchatova 1, Moscow, 123182 Russia
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Crystal-structure refinement of Sr3Ga2Ge4O14
Abstract The accurate X-ray diffraction study of a Sr3Ga2Ge4O14 crystal was performed based on two X-ray diffraction data sets collected on a diffractometer equipped with a CCD area detector
(a = 8.2776(2), c = 5.0415(1) Å, sp. gr. P321, Z = 1, R/wR = 0.78/0.69%, 3645 independent reflections). The structure of Sr3Ga2Ge4O14 is characterized by the presence of two mixed cation sites, which is accompanied by the anharmonic motion not only of cations,
but also of two oxygen atoms in general positions. The structures and electromechanical characteristics of Sr3Ga2Ge4O14 and Sr3TaGa3Si2O14 were compared. The Sr3Ga2Ge4O14 structure is characterized by a larger elongation of the Sr polyhedron along the a axis and, simultaneously, by the smaller unit-cell parameter a compared with Sr3TaGa3Si2O14, which correlates with the ratio of the piezoelectric coefficients d
11. The absence of thermally stable directions in the crystals of Sr3Ga2Ge4O14 and Sr3TaGa3Si2O14 is consistent with the absence of the anomalous temperature dependence of the dielectric constant ɛ33.
- Content Type Journal Article
- Category Structure of Inorganic Compounds
- Pages 49-56
- DOI 10.1134/S1063774511030084
- Authors
- A. P. Dudka, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- B. V. Mill, Moscow State University, Moscow, 119992 Russia
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Refinement of the crystal structures of synthetic nickel- and cobalt-bearing tourmalines
Abstract The crystal structures of synthetic tourmalines with a unique composition containing 3d elements (Ni, Fe, and Co) have been refined: (Ca0.12▭0.88)(Al1.69Ni0.812+Fe0.502+)(Al5.40Fe0.603+)(Si5.82Al0.18O18)(BO3)3(OH)3.25O0.75 I, a = 15.897(5), c = 7.145(2) Å, V = 1564(1) Å; Na0.91(Ni1.202+Cr0.963+Al0.63Fe0.182+Mg0.03)(Al4.26Ni1.202+Cr0.483+Ti0.06)(Si5.82Al0.18)O18(BO3)3(OH)3.73O0.27 II, a = 15.945(5), c = 7.208(2) Å, V = 1587(1) Å3 and Na0.35(Al1.80Co1.202+)(Al5.28Co0.662+Ti0.06)(Si5.64B0.36)O18(BO3)3(OH)3.81O0.19 III, a = 15.753(8), c = 7.053(3) Å, V = 1516(2) Å3. The reliability factors are R
1 = 0.038−0.057 and wR
2 = 0.041–0.060. It is found that 3d elements occupy both Y- and Z positions in all structures. The excess positive charge is compensated for due to the incorporation of divalent oxygen anions
into the O3(V)+O1(W) positions.
- Content Type Journal Article
- Category Structure of Inorganic Compounds
- Pages 57-63
- DOI 10.1134/S106377451106023X
- Authors
- I. V. Rozhdestvenskaya, St. Petersburg State University, St. Petersburg, 199034 Russia
- T. V. Setkova, Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia
- O. S. Vereshchagin, St. Petersburg State University, St. Petersburg, 199034 Russia
- A. G. Shtukenberg, St. Petersburg State University, St. Petersburg, 199034 Russia
- Yu. B. Shapovalov, Institute of Experimental Mineralogy, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia
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Molecular structures and crystal packings of 2-styrylquinoxaline derivatives
Abstract The crystal and molecular structures of 2-styrylquinoxaline derivatives with different substituents in the styryl fragment
are determined. The degree of planarity of the molecules studied varies in a very wide range, from 1.7° to 33.5°. In the ethylene
fragment, the double bond is essentially localized. The bicycle-pedal disordering of the ethylene fragment is found in the
crystals of the methoxy and oxyacetyl derivatives of 2-styrylquinoxaline. None of the packings contains packing motifs favorable
for the photocycloaddition (PCA) reaction with single crystal retention. The crystal packings of these compounds and that
of 2-(4-methylstyryl)quinoxaline are characterized by a stacking motif of the head-to-head type, which eliminates the possibility
of PCA taking place with single crystal retention but is suitable for this reaction in polycrystalline films. The crystal
packing of 2-(3,4-dimethoxystyryl)quinoxaline does not contain elements with stacking interactions.
- Content Type Journal Article
- Category Structure of Organic Compounds
- Pages 85-95
- DOI 10.1134/S1063774511050166
- Authors
- L. G. Kuz’mina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991 Russia
- A. G. Sitin, Mendeleev University of Chemical Technology of Russia, Miusskaya pl. 9, Moscow, 125047 Russia
- E. N. Gulakova, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, ul. Vavilova 28, Moscow, 119991 Russia
- O. A. Fedorova, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, ul. Vavilova 28, Moscow, 119991 Russia
- E. Kh. Lermontova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991 Russia
- A. V. Churakov, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, Moscow, 119991 Russia
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Nanostructured crystals of fluorite phases Sr1 − xRxF2 + x and their ordering: 7. A procedure for cluster modeling of Sr1 − xRxF2 + x Based on the Structure of an Ordered Phase (R = Lu)
Abstract Single crystals of the Sr 1 − x
Lu
x
F 2 + x
nonstoichiometric phase ( x = 0.095 and 0.189), which crystallizes in the CaF 2 structure type (space group Fm
m), are studied by X-ray diffraction. A procedure for the cluster modeling of Sr 1 − x
Lu
x
F 2 + x
based on the fine structural features of the Sr 4Lu 3F 17 stoichiometric compound with a fluorite derivative structure (one of the ordered phases in the SrF 2-LuF 3 system) is proposed. The description of the structure of the Sr 1−x
Lu
x
F 2+x
solid solutions is based on the octacubic configuration of the { M
14 − n
R
n
F 64 + n
} defect cluster. Structural data on the displacements of cations and anions in the ordered Sr 4Lu 3F 17 phase (in relation to the undistorted fluorite phase) allow one to identify the distortions of the crystal lattice of the
disordered (nonstoichiometric) Sr 1− x
Lu
x
F 2 + x
phase.
- Content Type Journal Article
- Category Structure of Inorganic Compounds
- Pages 73-84
- DOI 10.1134/S1063774512010130
- Authors
- E. A. Sul’yanova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- I. A. Verin, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
- B. P. Sobolev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 119333 Russia
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Two pillared-layer metal-organic frameworks constructed with Co(II), 1,2,4,5-benzenetetracarboxylate, and 4,4[prime or minute]-bipyridine: syntheses, crystal structures, and gas adsorption properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE05586D, Paper Ping Song, Bin Liu, Yaoqi Li, Junzhi Yang, Zheming Wang, Xingguo Li
Two pillared-layer metal-organic frameworks are synthesized with the same starting materials, and one of them demonstrates permanent porosity.
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ZnO/SnO2 hierarchical and flower-like nanostructures: facile synthesis, formation mechanism, and optical and magnetic properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06296H, Paper Zhao-Qing Liu, Liang-Xin Ding, Zi-Long Wang, Yan-Chao Mao, Shi-Lei Xie, Yuan-Ming Zhang, Gao-Ren Li, Ye-Xiang Tong
Hierarchical and flower-like nanostructures with ZnO backbones and SnO2 branches were successfully prepared by electrodeposition and hydrothermal growth. The formation mechanism, optical and magnetic properties have been investigated.
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A pcu-type metal-organic framework based on covalently quadruple cross-linked supramolecular building blocks (SBBs): structure and adsorption properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06384K, Communication Chuanqiang Li, Wenge Qiu, Wei Shi, Haibin Song, Guangmei Bai, Hong He, Jian Li, Michael J. Zaworotko
A new metal-organic framework with pcu topology based on supramolecular building blocks (SBBs), small rhombihexahedron, by using flexible tetracarboxylate ligand has been synthesized and characterized.
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0D, 2D and 3D metal phosphonates assembled from a new 2[prime or minute]-carboxybiphenyl-4-ylmethylphosphonic acid: Syntheses, topological structures and photoluminescent properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06479K, Paper Wei-Qiu Kan, Jian-Fang Ma, Ying-Ying Liu, Jin Yang, Bo Liu
A series of metal phosphonates based on 2[prime or minute]-carboxybiphenyl-4-ylmethylphosphonic acid have been synthesized under hydrothermal conditions, where their thermal and photoluminescent properties have been investigated.
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Isostructurality in pharmaceutical salts: How often and how similar?
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06588F, Paper Peter A. Wood, Mark A. Oliveira, Andrina Zink, Magali B. Hickey
Structural similarity and the meaning of isostructurality are investigated with respect to pharmaceutical solid forms and their physicochemical properties.
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Hierarchical rutile TiO2 mesocrystals assembled by nanocrystals-oriented attachment mechanism
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06314J, Paper Hai Wang, Yong Liu, Zhong Liu, Hongmei Xu, Youjun Deng, Hui Shen
A detail crystallographic relationship between "tree trunk" and "tree branch" was revealed by HRTEM and SAED along the [010] zone axis. The branches of each product grow in different directions extending radially from the "tree trunk".
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Controllable synthesis: Bi2S3 nanostructure powders and highly textured polycrystals
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06462F, Paper Zhen-Hua Ge, Bo-Ping Zhang, Zhao-Xin Yu, Bin-Bin Jiang
The highly textured Bi2S3 polycrystals were prepared by applying SPS technique using oriented and uniform Bi2S3 nanostructures.
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Synthesis, Characterization and X-Ray Structure of Bis(O-propyldithiocarbonato-κ2S,S′)bis(4-cyanopyridine-κN)nickel(II)
Abstract The [Ni(S2COCH2CH2CH3)2(C6H4N2)2] adduct of 4-cyanopyridine with [Ni(S2COCH2CH2CH3)2] was synthesized and characterized by elemental analysis, magnetic susceptibility measurement, IR, electronic spectral data,
Thermogravimetric analysis/DTA techniques and X-ray diffraction analysis. The Ni atom in the title complex is octahedrally
coordinated within a trans-N2S4 donor set, with the Ni atom located on a centre of inversion. The title complex crystallizes in the monoclinic space group
P2
1
/c with unit cell parameters a = 11.75(4), b = 11.62(3), c = 9.20(2) Å, β = 104.99(3)°. Crystal structure was solved by direct methods and refined by full matrix least squares procedures
to a final R-value of 0.0294 for 1895 observed reflections. The packing of layers of molecules is stabilized by weak C–H···N and C–H···π
interactions.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0269-2
- Authors
- Sanjay Kapoor, Department of Chemistry, University of Jammu, Jammu Tawi, 180006 India
- Renu Sachar, Department of Chemistry, University of Jammu, Jammu Tawi, 180006 India
- Kuldeep Singh, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180006 India
- Vivek K. Gupta, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180006 India
- Rajnikant, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180006 India
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Screening for cocrystals of succinic acid and 4-aminobenzoic acid
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06325E, Paper Nizar Issa, Sarah A. Barnett, Sharmarke Mohamed, Doris E. Braun, Royston C. B. Copley, Derek A. Tocher, Sarah L. Price
Screening for cocrystals of ten molecules complemented by crystal energy landscapes.
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Synthesis and properties of five unexpected copper complexes with ring-cleavage of 3,6-di-2-pyridyl-1,2,4,5-tetrazine by one pot in situ hydrothermal reaction
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE05785A, Paper Jiehu Cui, Liangfang Huang, Zhenzhong Lu, Yizhi Li, Zijian Guo, Hegen Zheng
Five Cu(II)/(I) coordination polymers based on three in situ generated ligands were obtained in the presence of different acetonitrile/water ratios and temperatures.
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Template-free synthesis of mesoporous NaTbF4 and NaTbF4:Eu nano-rice and their luminescence properties
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE05909F, Paper Zhiming Chen, Zhirong Geng, Dalin Shao, Zhiping Zhou, Zhilin Wang
Mesoporous NaTbF4 nano-rice were synthesized via a hydrothermal approach, and were used as an excellent host lattice for Eu3+ ions.
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The content of this RSS Feed (c) The Royal Society of Chemistry 
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Hydrothermal synthesis of rutile TiO2 nanoflowers using Bronsted Acidic Ionic Liquid [BAIL]: Synthesis, characterization and growth mechanism
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06476F, Communication Sawanta S. Mali, Chirayath A. Betty, Popatrao N. Bhosale, Rupesh S. Devan, Yuan-Ron Ma, Sanjay S. Kolekar, Pramod S. Patil
The addition of [BAIL] to the synthesis of rutile TiO2 nanoflowers.
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The content of this RSS Feed (c) The Royal Society of Chemistry 
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Ethylene glycol-assisted nanocrystallization of LiFePO4 for a rechargeable lithium-ion battery cathode
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06423E, Paper Wenpei Kang, Chenhao Zhao, Rui Liu, Fenfen Xu, Qiang Shen
The galvanostatic charge-discharge measurements and SEM images of (black) solvothermal and (blue) hydrothermal LiFePO4 show that the presence of ethylene glycol can not only modify the crystallization habit but also improve the electrochemical performance.
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The content of this RSS Feed (c) The Royal Society of Chemistry 
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Role of intermolecular interactions involving organic fluorine in trifluoromethylated benzanilides
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06254B, Paper Piyush Panini, Deepak Chopra
The analysis of the crystal and molecular structures of isomeric trifluoromethlylated benzanilides brings out the cooperative features associated with weak interactions in presence of strong H-bonds.
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The content of this RSS Feed (c) The Royal Society of Chemistry 
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Controllable synthesis, morphology evolution and luminescence properties of NaLa(WO4)2 microcrystals
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06450B, Paper Shaohua Huang, Dong Wang, Chunxia Li, Liuzhen Wang, Xiao Zhang, Yan Wan, Piaoping Yang
NaLa(WO4)2 microcrystals with diverse morphologies and sizes have been synthesized via a mild and controllable hydrothermal process using polyvinylpyrrolidone (PVP) as surfactant.
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The content of this RSS Feed (c) The Royal Society of Chemistry 
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Large-scale selective preparation of porous SnO2 3D architectures and their gas-sensing property
CrystEngComm, 2012, Accepted Manuscript
DOI: 10.1039/C2CE06738B, Paper Jiarui Huang, Xiaojuan Xu, Cuiping Gu, Siyuan Yao, Yufeng Sun, Jin-Huai Liu
Porous SnO2 cubes and rods were obtained by a facile chemical solution route combined with subsequent calcination and acid-washing process. Techniques of X-ray diffraction, scanning electron microscopy, thermogravimetric-differential thermalgravimetric analysis,...
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Effect of solvent volume on the physical properties of sprayed fluorine-doped zinc oxide thin films
AbstractFluorine-doped zinc oxide (FZO) films were deposited from aged starting solutions having different solvent volumes (10, 20, 30, 40 and 50 ml) using a simplified spray pyrolysis technique. The electrical studies showed that the resistivity is minimum (4.68 × 10–2 Ω cm) for lowest solvent volume (10 ml) and the value progressively increased with the increase in the solvent volume indicating that the fluorine incorporation increases with solvent volume. The systematic study clearly showed that the spray flux rate plays a crucial role in determining the electrical, optical, surface and structural properties of the FZO films. The optical transparency is found to be gradually increased (from 85 to 95%) as the volume of the solvent increases. The scanning electron microscope images depicted that the decrease in the spray flux rate caused an enhancement in the grain size. The X-ray diffraction profile clearly showed that all the films have preferential orientation along the (002) plane with hexagonal wurtzite structure. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Synthesis of CaCO3 nanoparticles via citrate method and sequential preparation of CaO and Ca(OH)2 nanoparticles
AbstractCalcium carbonate nanoparticles were synthesized via so-called sol–gel citrate method using calcium nitrate as precursor in presence of different concentration of citric acid, selected to be 0.0, 0.5, 1.25 and 2.5 times of the concentration of the precursor, on calcining at 600 °C for 5 h. Stable phase of the calcite is formed in presence of citric acid. The roles of organic additive concentration, calcination temperature and sonication on the particle size of the products were investigated. Calcium oxide nanoparticles were prepared by facial calcination of the resulted product at 900 °C for 5 h. Calcium hydroxide nanoparticles, however, were synthesized on sonication of the product for 20 min in water at room temperature. Samples were characterized by XRD and FT-IR studies. Crystallite size of samples was calculated by XRD data and was measured by TEM analysis. The specific surface are (SSA) of samples was calculated by the XRD data and compared by the measured BET. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Crystallographic, optical and magnetic properties of Co-doped ZnO thin films synthesized by sol gel route
AbstractZnO thin films with various Co doping levels (0%, 1%, 3%, 5%, 8%, respectively) have been synthesized by sol gel spin coating method on glass substrates. XRD and XPS studies of the films reveal that cobalt ions are successfully doped into ZnO crystal lattice without changing the hexagonal wurtzite structure. The morphologies are studied by SEM and AFM and show wrinkle network structures with uniform size distribution. With Co doping concentration increasing, the wrinkle network width decreases gradually. The transmittance spectra indicate that Co doping can effectively reduce the optical bandgap of ZnO thin films. Photoluminescence show that all samples have ultraviolet, violet and green emission. When Co doping concentration increases up to 5%, the intensity of violet emission is greatly increased and a strong deep blue emission centered at 439 nm appears. The ferromagnetism of all samples was observed at room temperature. The emission mechanisms and ferromagnetism origination are discussed in detail. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Growth, thermophysical and electrical properties of the nonlinear optical crystal BPO4
AbstractBulk BPO4 crystals have been successfully grown from high temperature solution of BPO4, Li2O, and MoO3 in the molar ratio of 2.3:1:1.3 by the top-seeded solution growth (TSSG) method using [101]c orientation seeds. There are no visible scattering centers and impurity of Mo in the as-grown BPO4 crystals, whose optical homogeneity reaches up to 1.6×10–5/cm. BPO4 possesses a specific heat of 0.50–1.00 J·g–1·K–1 in the temperature range from 298 to 698 K and exhibits strong anisotropic thermal expansion behavior with αa = 14.2 × 10–6 K–1 and αc = -4.0 × 10–7 K–1. Moreover, the thermal conductivity coefficients are calculated to be κa = 62.4 W·m–1·K–1 and κc = 51.5 W·m–1·K–1, which are remarkably larger than those of some commonly used borates. The measured dielectric constants, εa and εc, are 4.8 and 6.1, respectively, and the ionic conductivity coefficients, σa = 4.3 × 10–8 S/cm and σc = 9.5 × 10–8 S/cm, are several orders of magnitude lower than that of LiB3O5 (LBO). (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Syntheses and Crystal Structures of the Compounds NaLnTiO4 (Ln = La, Pr, Nd)
Abstract Single crystals of the NaLnTiO4 (Ln = La, Pr, Nd) phases were grown out of reactive sodium hydroxide melts. These layered materials crystallize in space group
P4/nmm of the tetragonal system, with unit cell dimensions of a = 3.7998(5) Å and c = 13.273(3) Å (La), a = 3.7686(5) Å and c = 12.940(3) Å (Pr), and a = 3.7551(5) Å and c = 12.848(3) Å (Nd). These compounds possess a layered structure that is a variant of K2NiF4 with ordering of the Na and Ln ions.
Graphical Abstract The compounds Na LnTiO 4 ( Ln = La, Pr, Nd) were grown as single crystals from a reactive sodium hydroxide flux, and the structures were solved by single-crystal
X-ray diffraction. The crystal structure of Na LnTiO 4, as viewed along [010] is shown. with TiO 6 octahedra in blue, Ln
3+ cations as green spheres, Na + cations as orange spheres, and O 2− anions as red spheres.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-012-0273-1
- Authors
- Chavis A. Stackhouse, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Daniel E. Bugaris, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Hargobind S. Khalsa, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Qingbiao Zhao, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Muktha Bharathy, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Hans-Conrad zur Loye, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
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Synthesis, Crystal Structure and Thermal Properties of N-Acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline and N-Acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline
Abstract Two novel ferrocenyl substituted N-acetyl-2-pyrazolines, N-acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline (3) and N-acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline (4), have been synthesized and characterized by FTIR, 1H-NMR, 13C-NMR techniques, elemental analysis and X-ray structure analysis. Thermal properties of these compounds have been determined
by TGA, DTA and DSC analysis. Compound 3 (C19H18N2O2Fe) crystallizes in the monoclinic space group P21/c and Z = 4, with a = 8.6970(4) Å, b = 18.4725(9) Å, c = 11.0041(5) Å, β = 110.942(3)°. Compound 4 (C19H18N2OSFe) crystallizes in the orthorhombic space group Fdd2 and Z = 16, with a = 84.242(2) Å, b = 13.5416(5) Å, c = 5.9405(2) Å, β = 90°. In terms of crystal packing, each compound shows different molecular arrangement, which are stabilized
by C–H···O intermolecular weak hydrogen bonds, and/or C–H···π interactions.
Index Abstract Two novel ferrocenyl-containing 2-pyrazolines have been synthesized and fully characterized by FT-IR, 1H-NMR, 13C-NMR techniques, elemental analysis and X-ray crystal structure analysis. Thermal properties of these compounds have been
determined by TGA, DTA and DSC analysis.
- Content Type Journal Article
- Category Original Paper
- Pages 1-9
- DOI 10.1007/s10870-011-0256-7
- Authors
- Günseli Turgut Cin, Department of Chemistry, Faculty of Science, Akdeniz University, Antalya, Turkey
- Seda Demirel Topel, Department of Chemistry, Faculty of Science, Akdeniz University, Antalya, Turkey
- Abban Cakıcı, Department of Chemistry, Faculty of Science, Akdeniz University, Antalya, Turkey
- Arzu Özek Yıldırım, Department of Physics, Faculty of Art and Sciences, Giresun University, Giresun, Turkey
- Ahmet Karadağ, Department of Chemistry, Faculty of Art and Sciences, Gaziosmanpaşa University, Tokat, Turkey
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Synthesis, Spectral Properties and Structure of New Novel 3,3′-Dibenzoyl-1,1′-(propan-1,3-diyl)-bisthiourea
Abstract A new 3,3′-dibenzoyl-1,1′-propan-1,3-diyl)bisthiourea was synthesized by using benzoylisothiocyanate with 1,3-diaminopropane
in aprotic solvent. The structure was determinated by means of FT-IR, 1H-NMR, 13C-NMR and mass spectroscopic techniques. The crystal structure of 3,3′-dibenzoyl-1,1′-(propan-1,3-diyl)bisthiourea has also
been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P2
1
/c with the unit cell parameters: a = 5.968(1) Å, b = 19.471(2) Å, c = 16.585(2) Å, β = 98.32(1)°, V = 1907.0(4) Å3, Dx = 1.395 g cm−3, and Z = 4 respectively.
Index Abstract A new 3,3′-dibenzoyl-1,1′-propan-1,3-diyl)bisthiourea was synthesized by using benzoylisothiocyanate with 1,3-diaminopropane
in aprotic solvent. The structure was determinated by means of FT-IR, 1H-NMR, 13C-NMR and mass spectroscopic techniques. The crystal structure of 3,3′-dibenzoyl-1,1′-(propan-1,3-diyl)bisthiourea has also
been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P2
1
/c with the unit cell parameters: a = 5.968(1) Å, b = 19.471(2) Å, c = 16.585(2) Å, β = 98.32(1)°, V = 1907.0(4) Å 3, Dx = 1.395 g cm −3, and Z = 4 respectively.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0258-5
- Authors
- Fatma Aydın, Department of Chemistry, Canakkale Onsekiz Mart University, 17100 Canakkale, Turkey
- Doğan Aykaç, Department of Chemistry, Canakkale Onsekiz Mart University, 17100 Canakkale, Turkey
- Hüseyin Ünver, Department of Physics, Ankara University, Tandoğan, 06100 Ankara, Turkey
- Nazan Ocak İskeleli, Department of Physics, Faculty of Science and Arts, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey
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Two New Salts Based on Bis(1,2,5-thiadiazole-3,4-dithiolate)nickelate Anion with Substituted Benzyl 4-ethylpyridinium: Syntheses, Crystal Structures and Properties
Abstract Two new salts based on [Ni(tdas)2]2− (tdas2− = 1,2,5-thiadiazole-3,4-dithiolate) anion, [Bz4EtPy]2[Ni(tdas)2] (1) and [4ClBz4EtPy]2[Ni(tdas)2] (2), have been prepared by reaction of Na2tdas, NiCl2·6H2O, and [Bz4EtPy]Br ([Bz4EtPy]+ = 1-benzyl-4-ethylpyridinium) or [4ClBz4EtPy]Br ([4ClBz4EtPy]+ = 1-(4′-chlorobenzyl)-4-ethylpyridinium), and characterized by elemental analyses, UV, IR, MS spectrum, molar conductivity
and single crystal X-ray diffraction. Single-crystal X-ray diffraction analyses indicate that the two salts crystallize in
a triclinic system with space group P−1. The unit cell contains two [Bz4EtPy]+/[4ClBz4EtPy]+ and one [Ni(tdas)2]2− anion in which the anion exhibits a quasi-planar structure. The crystals of 1 and 2 are stabilized through C–H···S and C–H···Ni hydrogen bonds, π···π stacking interactions and S···Cl short interactions.
Graphical Abstract In two new salts based on [Ni(tdas) 2] 2− (tdas 2− = 1,2,5-thiadiazole-3,4-dithiolate) anion, [Bz4EtPy] 2[Ni(tdas) 2] ( 1) and [4ClBz4EtPy] 2[Ni(tdas) 2] ( 2), the unit cell contains two cations and one [Ni(tdas) 2] 2− anion, and C–H···S and C–H···Ni hydrogen bonds, π···π stacking interactions and S···Cl short interactions are founded.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0267-4
- Authors
- Jin-Fang Liu, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Jun Tian, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Wei-Qiang Chen, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Li-Bo Liang, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Lin-Liang Yu, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Le-Min Yang, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Jia-Rong Zhou, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
- Chun-Lin Ni, Department of Applied Chemistry, Institute of Biomaterial, College of Science, South China Agricultural University, Guangzhou, 510642 People’s Republic of China
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DNA Binding and Cleavage Studies of Dichlorido[Bis(2-Ethyl-5-Methyl-1H-Imidazol-4-yl-κN3)Methane]Cobalt(II) Monohydrate
Abstract The synthesized complex [Co(L)2Cl2·H2O] (L = 5,5′-bis(2-ethyl-4-methylimidazol)methane) crystallizes in the monoclinic system, space group P2(1)/m, with a = 8.3927(7), b = 12.1388(14), c = 8.5860(9) Å, α = 90.00, β = 97.0450(10), γ = 90.00°, Z = 2, R
1 = 0.0420, wR
2 = 0.1018. The Co(II) lies on a mirror plane and displays a tetrahedral coordination with two N atoms of the imidazole ligand
and two Cl atoms. The asymmetric unit also contains a solvate water molecule. The terminal C-atom of the ethyl group was disordered
over two sites C6 and C6′ with equal site occupancy factors. The interaction of the complex with calf thymus DNA has been
studied using emission spectroscopy, circular dichroism and gel electrophoresis measurements. The results indicate that the
title complex binds to double-stranded DNA through partial intercalation and can cleave DNA.
Graphical Abstract This article is about the interactions of a Cobalt(II) complex and DNA.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0262-9
- Authors
- Zhou Qian, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
- Gao Qihe, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
- Luo Yanghui, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
- Qian Xiaomin, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
- Xu Jian, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
- Sun Baiwang, College of Chemistry and Chemical Engineering, Southeast University, Nanjing, 210096 People’s Republic of China
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Two Crystal Forms of 4-(2E)-2-[1-(4-Methoxyphenyl)ethylidene] hydrazinyl-8-(trifluoromethyl)quinoline
Abstract The Schiff base, 4-{(2E)-2-[1-(4-methoxyphenyl)ethylidene] hydrazinyl}-8-(trifluoromethyl)quinoline, crystallizes in two polymorphic forms depending
on the solvent. One of these forms is monoclinic (1M), space group P21/c with a = 10.2906(10) Å, b = 8.9211(7) Å, c = 18.4838(15), β = 97.271(8)°, and the other is orthorhombic (1O), space group Pbca, unit-cell parameters: a = 13.6485(12) Å, b = 9.0588(9) Å, c = 27.400(2) Å. The molecules in either crystalline form have similar bond lengths and angles, but one is nearly planar while
the other has a significant twist. In monoclinic form the dihedral angle between terminal ring planes is 17.26(8)° while in
the orthorhombic one it is 26.11(5)°, and in this latter case the central chain is almost coplanar with the quinoline ring
system while in the former these two planes are significantly twisted. The crystal structures of both forms are determined
by the interplay of van der Waals forces and weak directional interactions C–H···F, π···π stacking, and—in the case of 1M—short intermolecular C–F···N contact. The crystals of 1M decomposes slowly into the powder while the other form is stable. The powder diffraction pattern of the product of decomposition
of 1M is similar to that calculated for 1O. This suggests that the decomposition is a consequence of the phase transition of the less stable monoclinic into more stable
orthorhombic form.
Graphical Abstract The less stable monoclinic polymorph of the title compound decomposes into the powder which has the crystal structure of the
more-stable orthorhombic polymorph.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0264-7
- Authors
- Maciej Kubicki, Department of Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
- Grzegorz Dutkiewicz, Department of Chemistry, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
- A. S. Praveen, Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, 570 006 India
- Anil N. Mayekar, Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, 570 006 India
- B. Narayana, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, 574 199 India
- H. S. Yathirajan, Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, 570 006 India
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AErP2O7 (A = Rb, Cs) and HEuP2O7·3H2O: Crystal Structures, Vibrational Studies and Thermal Behaviours
Abstract New diphosphates AErP2O7, A = Rb (1), Cs (2), and HEuP2O7·3H2O (3) have been prepared via soft chemistry route from evaporation of aqueous solution. Their crystal structures have been solved
by single crystal diffraction data. The compounds (1) and (2) crystallize in the monoclinic space group P21/c with the following unit cell dimensions: (1) a = 7.7248(4) Å, b = 10.9342(6) Å, c = 8.6716(3) Å, β = 105.434(4)° and Z = 4; (2) a = 7.9192(4) Å, b = 10.8606(4) Å, c = 8.7684(5) Å, β = 104.317(5)° and Z = 4. Compound (3) crystallises in the triclinic space group P − 1, with the unit cell parameters: a = 6.4036(5) Å, b = 6.8753(6) Å, c = 9.7964(8) Å, α = 81.706(7)°, β = 80.218(7)°, γ = 88.381(7)°. Crystal structure of (1) and (2) consists of 3D open framework built from [ErO6] octahedra sharing corners with [P2O7] units, leading to the formation of channels running along c direction in which A+ [A = Rb(1), Cs(2)] ions are located. The compound (3), on the other hand, exhibits a lamellar structure, in which edge-sharing polyhedra of eightfold coordinated europium form
chains along [010]. These chains are joined in turn to each others using diphosphates bridges. A network of O–H···O hydrogen
bonds reinforces the cohesion of the structure of (3). The diphosphate groups in (1), (2) and (3) adopts an eclipsed configuration. IR and Raman spectra of the three new phosphates show usual signals related to the P2O7 diphosphate group and the water molecule. TG and DTA studies were carried out on crystals of (3). The data are correlated to the crystal structures ones.
Graphical Abstract Edge-sharing [LnO 8] polyhedra (here Ln is Eu) lead to ladder channels in the crystal structure of HEuP 2O 7·3H 2O. These channels are linked through O–P–O bridges from the diphsophates groups and an intricate H-bonds network to build
a lamellar structure. Crystal structure of AErP 2O 7, A is Rb or Cs consists of a three dimensional open framework, built from octa-coordinated Er which share corners with diphosphates
groups. These channels run through the monoclinic cell along c, in which the nonovalent cations are located.
- Content Type Journal Article
- Category Original Paper
- Pages 1-11
- DOI 10.1007/s10870-011-0272-7
- Authors
- R. Essehli, Laboratory of Mineral Solid and Analytical Chemistry, ‘LMSAC’, Department of Chemistry, Faculty of Sciences, University Mohamed I, P.O. Box 717, 60000 Oujda, Morocco
- A. Lamhamdi, Laboratory of Mineral Solid and Analytical Chemistry, ‘LMSAC’, Department of Chemistry, Faculty of Sciences, University Mohamed I, P.O. Box 717, 60000 Oujda, Morocco
- A. Tahiri Alaoui, Laboratoire d’Ingénierie des Matériaux Organométalliques et Moléculaires, Département de Chimie, Faculté des Sciences, Université Sidi Mohamed Ben Abdellah, B.P. 1796, Atlas, 30000 Fez, Morocco
- B. El Bali, Laboratory of Mineral Solid and Analytical Chemistry, ‘LMSAC’, Department of Chemistry, Faculty of Sciences, University Mohamed I, P.O. Box 717, 60000 Oujda, Morocco
- E. Mejdoubi, Laboratory of Mineral Solid and Analytical Chemistry, ‘LMSAC’, Department of Chemistry, Faculty of Sciences, University Mohamed I, P.O. Box 717, 60000 Oujda, Morocco
- M. Lachkar, Laboratoire d’Ingénierie des Matériaux Organométalliques et Moléculaires, Département de Chimie, Faculté des Sciences, Université Sidi Mohamed Ben Abdellah, B.P. 1796, Atlas, 30000 Fez, Morocco
- M. Dusek, Institute of Physics, Na Slovance 2, 182 21 Praha 8, Czech Republic
- K. Fejfarova, Institute of Physics, Na Slovance 2, 182 21 Praha 8, Czech Republic
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Synthesis and Crystal Structure of a Cyanido-Bridged Bimetallic Copper(II)–Silver(I) Complex of Imidazole and [Ag(CN)2]−: [Cu(Imidazole)4Ag(CN)22]
Abstract A cyanido-bridged Cu(II)–Ag(I) bimetallic complex, [Cu(Imidazole)4{Ag(CN)2}2] has been prepared and structurally characterized. The compound crystallizes in the orthorhombic space group Pmna. The crystal
structure of the complex consists of trinuclear molecules made up of one [Cu(Imidazole)4]+2 and two [Ag(CN)2]− units. The trinuclear molecules are interlinked to each other through N–H–N and C–H–N hydrogen bonds. The Cu(II) ions are
located on mirrors and assume distorted octahedral geometry with the basal plane consisting of four imidazole N-atoms.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0261-x
- Authors
- Saeed Ahmad, Department of Chemistry, University of Engineering and Technology, Lahore, 54890 Pakistan
- Muhammad Nawaz Tahir, Department of Physics, University of Sargodha, Sargodha, Pakistan
- Hafza Mariyam Javaid, Department of Chemistry, University of Engineering and Technology, Lahore, 54890 Pakistan
- Muhammad Monim-ul-Mehboob, Department of Chemistry, University of Engineering and Technology, Lahore, 54890 Pakistan
- Muhammad Ashraf Shaheen, Department of Chemistry, University of Sargodha, Sargodha, Pakistan
- Rashid Mahmood, Division of Science and Technology, University of Education, Township, Lahore, Pakistan
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An Unpredictable Reaction of tBu2PHO·BCl3 in the Presence of Water
Abstract When a benzene solution of tBu2PHO·BCl3 was exposed to air at room temperature, the phosphonium chloride [tBu2PH2]Cl was formed together with di-tert-butylphosphinic acid, tBu2PO(OH). X-ray quality crystals of the hydrochloride [tBu2PH2]Cl·HCl were obtained from the reaction solution at room temperature. The hydrochloride [tBu2PH2]Cl·HCl crystallizes in the monoclinic space group P21
/m, a = 6.3012(7) Å, b = 6.8970(10) Å, c = 14.5011(15) Å, β = 99.376(9)°, V = 621.79(13) Å3, Z = 2, d
calcd = g cm−3 1.165; R1 = 0.0510, wR2 = 0.1503 for 1,129 reflections with I > 2σ(I). The crystal was a non-merohedral twin with a contribution of 0.353(7) of the minor component. The structure is composed
of discrete di-t-butylphosphonium cations and Cl anions. Both are located on a crystallographic mirror plane and are connected by P–H···Cl
hydrogen bonds.
Graphical Abstract When a benzene solution of tBu 2PHO·BCl 3 was exposed to air at room temperature, the phosphonium chloride [ tBu 2PH 2]Cl was formed together with di- tert-butylphosphinic acid, tBu 2PO(OH). The crystal turned out to be a non-merohedral twin (twin law: 0.777 0−0.226/0 − 1 0/−1.765 0 − 0.775) with a fractional
contribution of the minor twin component of 0.353(7).
- Content Type Journal Article
- Category Original Paper
- Pages 1-3
- DOI 10.1007/s10870-011-0271-8
- Authors
- Inge Sänger, Institut für Anorganische Chemie, Goethe Universität Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt, Germany
- Frauke Schödel, Institut für Anorganische Chemie, Goethe Universität Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt, Germany
- Michael Bolte, Institut für Anorganische Chemie, Goethe Universität Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt, Germany
- Hans-Wolfram Lerner, Institut für Anorganische Chemie, Goethe Universität Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt, Germany
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Isolation and characterization of a new polymorph of D-sorbitol
AbstractA new polymorph of D-sorbitol (named as F form) was discovered in this paper. A reliable isolation method for this new polymorph was developed. Three other known polymorphs of D-sorbitol were also prepared for comparative purpose. The new F form was analyzed and characterized by using PXRD, DSC, Raman and FTIR spectroscopy. By comparing with current polymorphs' data, it was proved that F form is a new form that was not reported in any literatures. From PXRD data, it was confirmed that the crystallinity of the new form is very high. From DSC data, it was found that the new form is less stable than any known anhydrous forms. It was also found by transformation experiments that the new F form can transform into alpha form in methanol solution through a solution mediated transformation mechanism. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Synthesis of superconducting sphere-like Mo2C nanoparticles in an autoclave
AbstractSphere-like Mo2C nanoparticles have been synthesized through the reaction of sodium molybdate, anhydrous ethanol and sodium azide at 450 °C for 10 h in a sealed stainless steel autoclave. X-ray powder diffraction results indicated that the final product was Mo2C. Transmission electron microscopy (TEM) and scanning elctron microscopy (SEM) were employed to characterize the as-prepared sample. The sample was mostly composed of sphere-like particles, which has a superconducting transition temperature of 9.5 K, and its calculated surface area is 30.859 m2/g. The experimental parameters such as reaction temperature and reactants were studied to investigate the reaction mechanism. It was found that sodium azide and reaction temperature played key roles in the formation of sphere-like Mo2C nanoparticles. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Structure of Diaqua 1,10-Phenanthroline Cobalt (II) 2,5-Pyridinedicarboxylate Monohydrate
Abstract The coordination complex namely diaqua 1,10-phenanthroline cobalt (II) 2,5-pyridine dicarboxylate monohydrate that is formulated
as [Co(H2O)2(PHEN)(PDC)] H2O, (PHEN is the abbreviation of 1,10-phenanthroline and PDC is the abbreviation of 2,5-pyridinedicarboxylate), has been hydrothermally
synthesized and characterized via single crystal X-ray diffraction techniques. This compound is monoclinic, space group P21/c, with Z = 4 in a unit cell with dimensions a = 11.7840(5) Å, b = 7.5298(3) Å, c = 21.5238(9) Å, β = 93.124(3)°. The structure contains one crystallographic unique Co atom, two coordinate water molecules, one PHEN species,
one PDC fragment and one lattice water molecule. Extensive water O–H···O hydrogen bonding interaction among the adjacent discrete
molecules leads to a two dimensional framework. This structure represents the first of cobalt compound in the system of PDC
and PHEN that has been reported.
Graphical Abstract The coordination complex diaqua 1,10-phenanthroline cobalt (II) 2,5-pyridinedicarboxylate monohydrate formulated as [Co(H 2O) 2(C 12H 8N 2)(C 7H 3NO 4)] H 2O, has been hydrothermally synthesized and characterized via single crystal X-ray diffraction techniques that shows a two
dimensional supramolecular network.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0265-6
- Authors
- Fa-Nian Shi, Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro, Portugal
- Yin-Feng Han, Department of Chemistry, CICECO, University of Aveiro, 3810-193 Aveiro, Portugal
- Chun-Bo Liu, School of Chemistry & Chemical Engineering, Jiangsu University, Zhenjiang, 212013 People’s Republic of China
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Two-dimensional frameworks built from Single-Molecule Magnets
CrystEngComm, 2012, 14,1216-1218
DOI: 10.1039/C2CE06536C, Communication Athanassios D. Katsenis, Ross Inglis, Alessandro Prescimone, Euan K. Brechin, Giannis S. Papaefstathiou
The Mn/salicylaldoxime/trimesic acid reaction system leads to two 2D frameworks built from [Mn6] Single-Molecule Magnets.
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Synthesis and Crystal Structures of Methyl 3-(Benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate and N-[5-(3,4-Dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide
Abstract The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C15H13NO5, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C21H19NO5, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl
moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) Å] and weak C–H···O hydrogen
bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) Å], weak C–H···O interactions
between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions.
Graphical Abstract 2 H-Pyran-2-ones represent an important class of compounds useful for various ring transformations, the titled compounds crystallize
as a centrosymmetric hydrogen-bonded dimers.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0266-5
- Authors
- Krištof Kranjc, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva cesta 5, 1000 Ljubljana, Slovenia
- Amadej Juranovič, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva cesta 5, 1000 Ljubljana, Slovenia
- Marijan Kočevar, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva cesta 5, 1000 Ljubljana, Slovenia
- Franc Perdih, Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva cesta 5, 1000 Ljubljana, Slovenia
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Syntheses, Structures and Luminescent Properties of Zinc(II) and Cadmium(II) Complexes With the Ditopic Ligand 1,3-Bis(imidazol-1-ylmethyl)benzene
Abstract Three new complexes, namely [Zn(mbix)(SO4)]·CH3OH (1), Cd(mbix)2(NO3)2 (2) and [Cd(mbix)2(H2O)2]·(NO3)2 (3), have been obtained by reactions of flexible bidentate ligand 1,3-bis(imidazol-1-ylmethyl)benzene (mbix) with corresponding
zinc(II) and cadmium(II) salts. The structures of these complexes have been determined by the X-ray single crystal diffraction
analysis. Complex 1 features a 2D wavy network with (4,4) topology. Complex 2 has a 2D grid network with left- and right-handed helical chains, while complex 3 exhibits twofold parallel interpenetration structure. The differences of three complexes demonstrate that the coordination
geometry of metal ions and the ratio of reactants have a great impact on the structure of the supramolecular architectures.
The luminescent properties of three complexes are also investigated.
Graphical Abstract Three complexes have been constructed by different zinc(II) and cadmium(II) salts with the flexible mbix ligand. The results
demonstrate that the metal ion and the ratio of reagents have an important effect on the structure of these complexes.
- Content Type Journal Article
- Category Communication
- Pages 1-7
- DOI 10.1007/s10870-011-0257-6
- Authors
- Rong-Yi Huang, Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, 246003 People’s Republic of China
- Guang-Xiang Liu, Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, 246003 People’s Republic of China
- Huan-Min Xu, Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, 246003 People’s Republic of China
- Sadafumi Nishihara, Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka, 599-8531 Japan
- Xiao-Ming Ren, Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, 246003 People’s Republic of China
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Synthesis, Crystal Structure and Hydrogen-Bonding Patterns in (RS)-1-Carbamoyl Pyrrolidine-2-Carboxylic Acid
Abstract The title compound, N-carbamoyl-dl-proline, C6H10N2O3, crystallizes in the triclinic P-1 space group with unit cell parameters a = 7.610 (4) Å, b = 9.259 (5) Å, c = 11.749 (7) Å, α = 110.294 (11)°, β = 101.304 (13)°, γ = 91.391 (16)°, with two crystallographically independent molecules in the asymmetric unit. The ureido and carboxyl groups
are equatorial and axial to the pyrrolidine rings, respectively. The pyrrolidine rings adopt envelope and twisted conformations
in the residue A and B, respectively. The molecules are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures
with graph set R
22(8), forming infinite chains parallel to the cb plane with graph set C
22(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network.
Graphical Abstract The molecules of N-carbamoyl- dl-proline are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures with graph set R
22(8), forming infinite ribbons parallel to the cb plane with graph-set C
22(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0259-4
- Authors
- Gerzon E. Delgado, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Luis E. Seijas, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Asiloé J. Mora, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Teresa González, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Alexander Briceño, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
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Two New 2-Benzoylbenzoate Metal Complexes with Bapen: Synthesis, Spectroscopic and Crystal Structures
Abstract Coordination compounds of compositions [Ni(bba)2(bapen)] (1) and [Cu(bba)2(bapen)]0.5H2O (2), where bba = 2-benzoylbenzoate, bapen = N,N′-bis(3-aminopropyl)ethylenediamine, have been prepared. The crystal and molecular structure of (1) and (2) were determined by X-ray analysis. Nickel and copper atoms are six-coordinated by four N atoms of amine and O donor atoms
of 2-benzoylbenzoate anions, whereas 0.5 water molecule is situated outside the coordination sphere in (2). The calculated ∆(OCO) values are consistent with presence of monodentate carboxylate. Thermal analysis show that the mass
losses of 1 in the temperature ranges 240–343 °C correspond to the decomposition of bba ligands, while the mass losses of 2 in the temperature ranges 105–125 °C correspond to the decomposition of crystal lattice water molecule.
Graphical Abstract [[Ni(bba) 2(bapen)] ( 1) and [Cu(bba) 2(bapen)]0.5H 2O ( 2), where bba = 2-benzoylbenzoate, bapen = N,N′-bis(3-aminopropyl)ethylenediamine, have been prepared and characterized by elemental analyses, spectroscopic, and X-ray
crystallography techniques.]
- Content Type Journal Article
- Category Original Paper
- Pages 1-8
- DOI 10.1007/s10870-011-0270-9
- Authors
- Sema Caglar, Department of Chemistry, Faculty of Arts and Sciences, Erzincan University, 24100 Erzincan, Turkey
- Bulent Caglar, Department of Chemistry, Faculty of Arts and Sciences, Erzincan University, 24100 Erzincan, Turkey
- Orhan Buyukgungor, Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55200 Atakum, Samsun, Turkey
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Synthesis, Crystal Structure and Thermodynamic Calculations of 1,3-Diethyl-5-(diethylaminium)methylene-2-thiobarbituric Acid Adduct
Abstract 5-[(Diethylammonio)methyl]-1,3-diethyl-6-oxo-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate (3) was obtained in good yield from the reaction of 1,3-diethyl-6-oxo-5-(1-pyridiniumylmethyl)-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinolate
(2) and diethylamine. The crystal structure of 3 and thermodynamic calculations pertaining to that structure are discussed. The obtained product was characterized using different
techniques including single crystal X-ray diffraction, NMR spectroscopy and uni (bi)-molecular systems in gaseous phase. Compound
3 crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 13.3701(11) Å, b = 10.9983(7) Å, c = 20.8855(15) Å, β = 105.448(6)°, V = 2960.2(15) Å, Z = 8.
Graphical Abstract The X-ray structure of 3 reveals the presence of strong intermolecular hydrogen bonding.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0263-8
- Authors
- Kamal Sweidan, Department of Chemistry, Faculty of Science, University of Jordan, Amman, Jordan
- Murad A. AlDamen, Department of Chemistry, Faculty of Science, University of Jordan, Amman, Jordan
- C. Maichle-Mößmer, Institut für Anorganische Chemie der Universität Tübingen, Tübingen, Germany
- Mohammad S. Mubarak, Department of Chemistry, Faculty of Science, University of Jordan, Amman, Jordan
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Enhanced photoluminescence of single crystalline ZnO nanotubes in ZnAl2O4 shell
CrystEngComm, 2012, 14,1205-1209
DOI: 10.1039/C2CE06118J, Communication Hyun Gil Cha, Dong In Kang, Tae Ha Kwon, Young Soo Kang
We report a detailed investigation on the formation and photoluminescence of single crystalline ZnO/ZnAl2O4 (core/shell) nanotubes by interfacial reaction.
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Microwave Synthesis and Crystal Structure of 2-(p-Tolylimino-methyl)-phenol-copper (II)
Abstract 2-(p-Tolylimino-methyl)-phenol-copper (II) has been synthesized and its structure determined by X-ray diffraction. It crystallizes
in the monoclinic system, space group P2(1)/c, with the cell parameters a = 12.0266 (15) Å, b = 27.714 (2) Å, c = 11.0043 (11) Å, α = γ = 90.00°, β = 107.7510 (10)°, V = 3493.1 (6) Å3 and Z = 6. The Cu atom is surrounded by two O atoms and two N atoms from two 2-(p-Tolylimino-methyl)-phenol molecules to form a tetrahedron coordination environment. The complex is linked into a column by
weak intermolecular interactions.
Graphical Abstract 2-( p-Tolylimino-methyl)-phenol-copper(II) has been synthesized under microwave condition and its structure determined by X-ray
diffraction.
- Content Type Journal Article
- Category Original Paper
- Pages 1-3
- DOI 10.1007/s10870-011-0247-8
- Authors
- Suo-Ping Xu, Jiangsu Key Laboratory of Green Synthetic Chemistry for Functional Materials, Xuzhou Normal University, Xuzhou, 221116 People’s Republic of China
- Yuan Pei, Jiangsu Key Laboratory of Green Synthetic Chemistry for Functional Materials, Xuzhou Normal University, Xuzhou, 221116 People’s Republic of China
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Float zone (FZ) silicon: A potential material for advanced commercial solar cells?
AbstractCylindrical rods of multi-crystalline electronic grade FZ silicon with a diameter of 142 mm were grown. Wafers of 100 mm × 100 mm sizes were prepared at different axial positions and characterized by µ-PCD minority carrier life time mapping, residual stress polariscopy and structural etching. Some of these wafers were processed for solar cells. It could be shown that the grown multi-crystalline FZ silicon, surprisingly, shows worse minority carrier lifetimes (between 12 and 19 microseconds) and less efficiency (13.6%) of the solar cells compared with 15.6% for conventional directionally solidified silicon, 17.0% for single-crystalline FZ and 17.3% for single-crystalline CZ silicon. This decrease can be correlated to the stress induced dislocation generation caused by the strongly inhomogeneous temperature gradient during the FZ crystallization. Alternatively, dislocation-free single crystals with a quadratic cross section have been grown in the thermal field of a specially designed RF - inductor without rotation. This facilitates an increased yield of the expensive material. As a consequence, multi-crystalline FZ material does not seem to be suited as basic material for the solar cell production. However, electronic grade single-crystalline FZ material with its high efficiency grown nearly square-shaped with a standard size could become an attractive alternative to commercial PV growth methods. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Green synthesis by diethylene glycol based solution process and characterization of SnS nanoparticles
AbstractUniform near-spherical SnS nanoparticles were prepared by a hydrazine hydrate-assisted diethylene glycol solution synthesis based on the reaction of tin dichloride (SnCl2·2H2O) with thioacetamide (H3CCSNH2). The as-prepared SnS nanoparticles were characterized by XRD, FETEM, EDS, XPS and UV-vis-NIR spectrophotometer. The results showed that the SnS nanoparticles had orthorhombic crystal structure, good stoichiometry and indirect bandgap of ∼1.1 eV. The nanoparticle size could be controlled by changing injection temperature. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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High temperature x-ray diffraction studies of zirconia thin films prepared by reactive pulsed laser deposition
AbstractZirconium oxide thin films have been deposited on Si (100) substrates at room temperature at an optimized oxygen partial pressure of 3x10-2 mbar by reactive pulsed laser deposition. High temperature x-ray diffraction (HTXRD) studies of the film in the temperature range room temperature-1473 K revealed that the film contained only monoclinic phase at temperatures ≤ 673 K and both monoclinic and tetragonal phases were present at temperatures ≥ 773 K. The tetragonal phase content was significantly dominating over monoclinic phase with the increase of temperature. The phase evolution was accompanied with the increase in the crystallite size from 20 to 40 nm for the tetragonal phase. The mean thermal expansion coefficients for the tetragonal phase have been found to be 10.58x10-6 K-1 and 20.92x10-6K-1 along a and c-axes, respectively. The mean volume thermal expansion coefficient is 42.34x10-6 K-1 in the temperature range 773-1473 K. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Precise control on the growth of SiC nanowires
CrystEngComm, 2012, 14,1210-1212
DOI: 10.1039/C2CE06569J, Communication Wei Feng, Jingtao Ma, Weiyou Yang
We report the precisely controlled growth of SiC nanowires based upon the VLS process by tailoring the cooling rates, which could open a novel and general strategy for well-controlled growth of 1D semiconductor nanostructures.
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Crystal Structure of 2-Exo-Phenyl-2,3,4,5-Tetrahydro-1,4-Epoxinafto[1,2-b]azepine
Abstract The title compound, C20H17NO, crystallizes in the orthorhombic P212121 space group with unit cell parameters a = 7.6903(7) Å, b = 18.979(2) Å, c = 19.753(2) Å, with two crystallographically independent molecules in the asymmetric unit, which differ from one another
in the slight rotation of the phenyl ring; this allows the formation of three internal hydrogen bonds, two of the type C–H···N
and one of the type C–H···O, in one of the molecules, in contrast with only two of the type C–H···N in the other. The compound
is rich in aromatic π rings and therefore the crystal packing is entirely dominated by cohesive weak C–H···π interactions
among neighboring molecules producing an efficient packing with 71.2% of occupied space.
Graphical Abstract The molecules of the title compound, C 20H 17NO, are joined by C–H···N and C–H···O hydrogen bonds. The compound is rich in aromatic π rings and therefore the crystal packing
is entirely dominated by cohesive weak C–H···π interactions among neighboring molecules producing an efficient packing with
71.2% of occupied space.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0253-x
- Authors
- Vicmar E. Gonzalez, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Luis A. Vizcaya, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Asiloé J. Mora, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Gerzon E. Delgado, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Ali Bahsas, Laboratorio de RMN, Grupo de Productos Naturales, Departamento de Quiímica, Facultad de Ciencias, Universidad de los Andes, Mérida, 5101 Venezuela
- Andrés F. Yépes, Laboratorio de Síntesis Orgánica, Escuela de Química, Universidad Industrial de Santander, Bucaramanga, Colombia
- Alirio Palma, Laboratorio de Síntesis Orgánica, Escuela de Química, Universidad Industrial de Santander, Bucaramanga, Colombia
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Iron(II) spin transition coordination polymers with a zigzag structure
CrystEngComm, 2012, 14,1223-1231
DOI: 10.1039/C2CE06253D, Paper Wolfgang Bauer, Marinela M. Dirtu, Yann Garcia, Birgit Weber
The spin crossover properties of iron(II) 1D chain compounds with pronounced zigzag structure are discussed.
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Two Novel Purely Inorganic Coordination Polymers Constructed From Bivalent Transition Metal Ions and Paratungstate Clusters
Abstract The new polymeric compounds (NH 4) 8[Cu(H 2O) 2H 2W 12O 42]·10H 2O ( 1) and (NH 4) 4[Co(H 2O) 2][Co(H 2O) 4] 2[H 2W 12O 42]·8H 2O ( 2) have been synthesized in aqueous solution and characterized by elemental analysis, TG analysis. Single crystal X-ray diffraction
revealed that the [H 2W 12O 42] 10− (named paratungstate-B) units act as tetradentate and octadentate ligands, respectively. In compound 1, two neighboring paratungstate-B clusters are linked by [Cu(H 2O) 2] 2+ units leading to the formation of 1D chain. In crystal of 2, each cobalt ion links two paratungstate-B clusters, while each [H 2W 12O 42] 10− block is surrounded by two [Co(H 2O) 2] 2+ and four [Co(H 2O) 4] 2+ bridging cations resulting a 2D sheet formed parallel to the plane.
Graphical Abstract Each [H 2W 12O 42] 10− cluster is linked via two uniform [Co(H 2O) 4] 2+ (Co 2) bridging groups to form a 1D double-chain along the b axis. The chains are then connected via [Co(H 2O) 2] 2+ (Co1) to form 2D layered networks parallel to the plane.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0248-7
- Authors
- Zheyu Zhang, Department of Chemistry, Baicheng Normal College, Baicheng, 137000 People’s Republic of China
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2D s-d Mixed-Metal Coordination Polymer Containing Potassium, Chromium(III) and Dipicolinate Ions: Preparation and Crystal Structure
Abstract The reaction of pyridine-2,6-dicarboxylic acid (dipicolinic acid, dipicH2) with potassium tetraperoxochromate(V) in the mixture of water and ethanol led to the formation of a 2D s-d mixed-metal coordination polymer of {K[Cr(dipic)2]}n (1). The compound was characterized by spectroscopic methods (IR, Raman, UV/Vis). Single crystal X-ray diffraction analysis
revealed that dipicolinate ligand is coordinated to the chromium(III) ion in an O,N,O′-tridentate fashion, while its uncoordinated and coordinated carboxylate O atoms (with respect to Cr(III) ion) are in turn
bound to potassium ions. Therefore, each dipicolinate ligand bridges two potassium ions and a chromium(III) ion between them,
giving rise to a 2D coordination network. The coordination of chromium(III) ions is octahedral, while the coordination number
of potassium ions is 8. The coordination networks are in turn assembled only by π–π stacking interactions into a 3D structure.
Graphical Abstract 2D mixed-metal coordination polymer, containing potassium, chromium(III) and dipicolinate ions, was prepared and characterized
by spectroscopic methods (IR, Raman, UV/Vis) and its crystal structure was determined by single crystal X-ray structural analysis.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0242-0
- Authors
- Mohammad Hakimi, Department of Chemistry, Payame Noor University, 19395-4697 Tehran, Iran
- Boris-Marko Kukovec, Department of Chemistry, Faculty of Science, Laboratory of General and Inorganic Chemistry, University of Zagreb, Horvatovac 102a, 10000 Zagreb, Croatia
- Mao Minoura, Department of Chemistry, School of Science, Kitasato University, 1-15-1 Kitasato, Minami-ku, Sagamihara, Kanagawa, 252-0373 Japan
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X-Ray Crystal Structure of Betulin–DMSO Solvate
Abstract Betulin is a lupane triterpenoid [lup-20(29)-ene-3β,28-diol, C30H50O2] showing high biological activity. This activity is supposed to be strongly affected by the molecular structure of its polymorphic
forms. Different solvate polymorphic forms of betulin have aroused increasing interest as the possible anticancer agents of
natural origin. X-ray diffraction was used to investigate crystal structure of (1:1) betulin–DMSO solvate. Title compound
crystallizes in the orthorhombic P212121 space group. Unit cell parameters are as follows: a = 7.0006(2) Å, b = 12.1623(3) Å, c = 33.6991(8) Å, Z = 4. Crystal packing and selected geometric parameters are described. It has been found that the hydrogen bonding and the
dipole–dipole interaction between DMSO molecules play the major role in the formation of the crystal structure.
Graphical Abstract Hydrogen bonding and the dipole–dipole interaction play the major role in the formation of the betulin–DMSO solvate crystal
structure.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0251-z
- Authors
- Stanisław Boryczka, Department of Organic Chemistry, Silesian Medical University, 4 Jagiellońska Str., 41-200 Sosnowiec, Poland
- Ewa Michalik, Department of Organic Chemistry, Silesian Medical University, 4 Jagiellońska Str., 41-200 Sosnowiec, Poland
- Maria Jastrzebska, Department of Solid State Physics, Institute of Physics, University of Silesia, 4 Uniwersytecka Str., 40-007 Katowice, Poland
- Joachim Kusz, Department of Physics of Crystals, Institute of Physics, University of Silesia, 4 Uniwersytecka Str., 40-007 Katowice, Poland
- Maciej Zubko, Department of Physics of Crystals, Institute of Physics, University of Silesia, 4 Uniwersytecka Str., 40-007 Katowice, Poland
- Ewa Bębenek, Department of Organic Chemistry, Silesian Medical University, 4 Jagiellońska Str., 41-200 Sosnowiec, Poland
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Synthesis, Crystal Structures and Magnetic Properties of Two Three-Dimensional Cerium(III) and Erbium(III) Coordination Polymers
Abstract Two lanthanide(III) coordination polymers, namely [Ce(pzdc)1.5(H2O)]
n
(1), [Er(pzdc)(μ2-OH)(H2O)]
n
·nH2O (2) (H2pzdc = pyrazine-2,5-dicarboxylic acid), have been hydrothermally synthesized and characterized by single crystal X-ray diffraction
and magnetic measurements. Polymer 1 crystallizes in triclinic space group P-1, with a = 6.2875(6), b = 6.7396(6), c = 13.3858(14) Å, α = 82.858(4), β = 83.118(4), γ = 63.452(4)°, V = 502.16(8) Å3, and Z = 2. Polymer 2 crystallizes in monoclinic space group P2(1)/c, with a = 11.706(4), b = 6.151(2), c = 14.063(5) Å, β = 92.255(3), V = 502.16(8) Å3, and Z = 4. Single-crystal X-ray diffraction studies show that compound 1 possess a 3D framework structure consisted of double chains. Compound 2 features a 3D open framework structure with a dinuclear Er(III) secondary building unit. Magnetic studies for complex 1 show stronger antiferromagnetic coupling between the Ce(III) ions.
Graphical Abstract Two lanthanide(III) coordination polymers, namely [Ce(pzdc) 1.5(H 2O)] n ( 1), [Er(pzdc)(μ 2-OH)(H 2O)] n· nH2O ( 2), have been hydrothermally synthesized and characterized. Compound 1 possess a 3D framework structure consisted of double chains. Compound 2 features a 3D open framework structure with a dinuclear Er(III) secondary building unit. Magnetic studies for complex 1 show stronger antiferromagnetic coupling between the Ce(III) ions.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0241-1
- Authors
- Jin-Zhong Gu, Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, Lanzhou University, Lanzhou, 730000 China
- Zhu-Qing Gao, School of Chemistry and Biology Engineering, Taiyuan University of Science and Technology, Taiyuan, 030021 China
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The Synthesis of Zinc(II) and Cadmium(II) 2,4-Dichlorophenoxyacetates in Water–Methanol Environment. Structure and Properties of Polymeric [Zn(2,4-D)2(MeOH)2]n and [Cd(2,4-D)2(H2O)2]n
Abstract The zinc(II) and cadmium(II) 2,4-dichlorophenoxyacetate salts were synthesized in mixed water–methanol environment and characterized
by elemental analysis, IR spectrometry and thermal analysis coupled with mass spectrometry. The crystal structures were determined
by X-ray crystallography (compound 1, [C18H18Cl4O8Zn]
n
: monoclinic, P21/c, a = 19.094, b = 7.378, c = 8.008, α = 90.00, β = 101.134, γ = 90.00, V = 1106.95; compound 2, [C16H14Cl4O8Cd]
n
: monoclinic, P21/c, a = 17.730, b = 7.293, c = 8.060, α = 90.00, β = 95.18, γ = 90.00, V = 1037.9). The structural and some thermal data about the presented cadmium salt were previously reported (Song et al. Acta
Crystallogr E 62:m2397, 2006; Kobylecka et al. Thermochim Acta 482:49, 2009).
- Content Type Journal Article
- Category Communication
- Pages 1-11
- DOI 10.1007/s10870-011-0250-0
- Authors
- Joanna Kobylecka, Institute of General and Ecological Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland
- Rafal Kruszynski, Institute of General and Ecological Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland
- Slawomir Beniak, Institute of General and Ecological Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland
- Ewelina Czubacka, Institute of General and Ecological Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924 Lodz, Poland
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Insight Into the Conformational Arrangement of a Bis-THF Diol Compound Through 2D-NMR Studies and X-Ray Structural Analysis
Abstract The conformational arrangement of an all-threo bis-THF diol compound, synthesized through the RuO4-catalysed oxidative bis-cyclization of farnesyl acetate, was determined via crystallographic analysis and detailed 2D-NMR
solution studies. The bis-THF compound crystallizes in the orthorhombic Pbca space group, with unit cell parameters a = 10.496(1), b = 17.974(1), c = 19.777(2) Å, Z = 8. The final refinement converged to R
1 = 0.0484 for 4714 independent observed reflections having I > 2σ(I). There is a good agreement between the solution molecular conformation determined by 2D-NMR and the X-ray molecular conformation.
The molecule adopts a folded, horse shoe-type conformation both in solution and in the crystal, that suggests aptitude to
coordinate cations. Additionally, in the crystals, the molecular conformation is stabilized by intramolecular and intermolecular
H-bonding.
Graphical Abstract 2D-NMR and X-ray studies indicate that the bis-THF shown adopts a folded, horse shoe-type, conformation both in solution and
in the crystal, that suggests aptitude to coordinate cations.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0254-9
- Authors
- Vincenzo Piccialli, Dipartimento di Chimica Organica e Biochimica, Università degli Studi di Napoli “Federico II”, Via Cynthia 4, 80126 Naples, Italy
- Sabrina Zaccaria, Dipartimento di Chimica Organica e Biochimica, Università degli Studi di Napoli “Federico II”, Via Cynthia 4, 80126 Naples, Italy
- Roberto Centore, Dipartimento di Chimica ‘‘Paolo Corradini’’, Università degli Studi di Napoli “Federico II”, Via Cynthia 4, 80126 Naples, Italy
- Angela Tuzi, Dipartimento di Chimica ‘‘Paolo Corradini’’, Università degli Studi di Napoli “Federico II”, Via Cynthia 4, 80126 Naples, Italy
- Nicola Borbone, Dipartimento di Chimica delle Sostanze Naturali, Università degli Studi di Napoli “Federico II”, Via D. Montesano 49, 80131 Napoli, Italy
- Giorgia Oliviero, Dipartimento di Chimica delle Sostanze Naturali, Università degli Studi di Napoli “Federico II”, Via D. Montesano 49, 80131 Napoli, Italy
- Stefano D’Errico, Dipartimento di Chimica delle Sostanze Naturali, Università degli Studi di Napoli “Federico II”, Via D. Montesano 49, 80131 Napoli, Italy
- Valentina D’Atri, Dipartimento di Chimica delle Sostanze Naturali, Università degli Studi di Napoli “Federico II”, Via D. Montesano 49, 80131 Napoli, Italy
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The 1,8-Bis(2′-pyridyl)-3,6-dithiaoctane Complex of Rhodium(III)
Abstract The tetradentate ligand 1,8-bis(2′-pyridyl)-3,6-dithiaoctane (Pdto) forms a pseudooctahedral structure with rhodium(III).
The yellow racemic [Rh(Pdto)Cl2](CF3SO3) compound belongs to the Pbca space group with a = 13.566(15), b = 15.6588(16), c = 21.473(2) Å, and Z = 8. The Rh–S bonds are shorter than is usual, while the pyridine rings are mutually trans and form an interplanar angle of 24°.
Graphical Abstract The yellow racemic Rh(III) complex [Rh(Pdto)Cl 2] + possesses a pseudooctahedral structure with relatively short Rh–S bonds, in which the pyridine rings are mutually trans and form an interplanar angle of 24°.
- Content Type Journal Article
- Category Note
- Pages 1-4
- DOI 10.1007/s10870-011-0239-8
- Authors
- Jonathan M. Popovitch, Chemistry Department, Drexel University, Philadelphia, PA 19104-2816, USA
- Anthony W. Addison, Chemistry Department, Drexel University, Philadelphia, PA 19104-2816, USA
- Raymond J. Butcher, Department of Chemistry, Howard University, Washington, DC 20059, USA
- Michael J. Prushan, Department of Chemistry and Biochemistry, LaSalle University, Philadelphia, PA 19141, USA
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Two-Dimensional Layers Using Different Combinations of Hydrogen Bonded Rings in Three Ammonium Carboxylate Salts
Abstract The crystal structure of the ammonium carboxylate salts (cyclohexylammonium)2·(terephthalate) (1), (cyclohexylammonium)2·(trans-1,4-cyclohexanedicarboxylate) (2) and (cyclododecylammonium)2·(trans-1,4-cyclohexanedicarboxylate) (3) were determined by low temperature single crystal X-ray diffraction. The molecular salts were prepared by solution crystallization
of the carboxylic acids with the respective amines in a 1:2 stoichiometric ratio. The crystal structure of 1 belongs to the monoclinic space group Cc with a = 11.5643(7) Å, b = 22.8180(13) Å, c = 8.4163(5) Å and β = 117.020(2)°. The crystal structure of 2 belongs to the monoclinic space group P21/n with a = 16.9546(10) Å, b = 6.4352(4) Å, c = 19.3948(12) Å and β = 94.677(4)°. The crystal structure of 3 belongs to the monoclinic space group P21/c with a = 8.1714(5) Å, b = 34.3887(17) Å, c = 11.0230(6) Å and β = 95.790(4)°. The changes in cation and anion species produces three distinct types of layers, with corresponding changes
in the hydrogen bonded ring patterns linking the ionic species together using charge-assisted N+–H···O− hydrogen bonds.
Index Abstract The crystal structures of three ammonium carboxylate salts are determined and all form 2-D layers by virtue of having two
carboxylate functional groups on their anion molecules.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0249-6
- Authors
- Andreas Lemmerer, Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Private Bag 3, P.O. Wits, Johannesburg, 2050 South Africa
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One-Dimensional Polymers Constructed with Paddle-Wheel Dinuclear Copper(II) Bridged by 4,4′-Bipyridine
Abstract The coordination compound {[Cu(NAP)2](4,4′-bpy)1/2}·DMF (1) was prepared by the reaction of α-naphthoic acid, 4,4′-bipyridine and Copper(II) acetate hydrate in basic solution, and
was fully characterized by X-ray diffraction, element analysis, FTIR and TG analysis. Crystals of compound 1 belongs to the monoclinic crystal system, space group C2/c; a = 17.460(4) Å, b = 13.928(3) Å, c = 21.240(4) Å, β = 93.83(3), V = 5153.7 Å3, Z = 8. The structure analyses of 1 show a one-dimensional chain structure where the binuclear structural units [Cu2(NAP)4] are bridged by 4,4′-bipyridine molecules. Furthermore, the 1D chains are assembled to form 2D supramolecular sheet by intermolecular
π···π stacking interactions between naphthalene rings.
Graphical Abstract A new metal coordination polymer {[Cu(NAP) 2](4,4′-bpy) 1/2}·DMF was synthesized. The title complex features binuclear structural units [Cu 2(NAP) 4] which bridged by 4,4′-bipyridine ligands to extend one-dimensional chain structure, and was further linked into two-dimensional
supramolecular sheet by intermolecular π···π stacking interactions between naphthalene rings.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0244-y
- Authors
- Wei Xu, Center of Applied Solid State Chemistry Research, Ningbo University, Ningbo, 315211 People’s Republic of China
- Yue-Qing Zheng, Center of Applied Solid State Chemistry Research, Ningbo University, Ningbo, 315211 People’s Republic of China
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Hydrogen bond-organized two-fold interpenetrating homochiral pcu net
CrystEngComm, 2012, 14,1189-1192
DOI: 10.1039/C2CE06055H, Communication Jing-Yun Wu, Sheng-Ming Huang, Yun-Chieh Huang, Kuang-Lieh Lu
Integrating enantiopure D-H2Cam ligands into a meso (4,4)-layer of Cu-4-ptz showing alternating orderly arranged right- and left-handed single-stranded 21 helices of achiral components leads to a hydrogen bond-organized three-dimensional two-fold interpenetrating homochiral pcu net.
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Structure and Antibacterial Activity of 3-(3,4-Dimethoxyphenyl)furan-2(5H)-ones
Abstract Crystalline hydrate of the title compound (5), C19H26N2O5·2(H2O), was structurally characterized by single crystal X-ray diffraction. It crystallizes in monoclinic system space group P 21/c with a = 7.3987(7) Å, b = 17.8691(16) Å, c = 17.0022(13) Å, β = 112.944(3)°, V = 2070.0(3) Å3, Z = 4, R
1 = 0.0592, wR
2 = 0.1016, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with 3,4-dimethoxybenzene
ring, making a dihedral angle of 0.860(69)°. Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R
78(36) and R
46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings
parallel to the (011) plane. These sheets are further linked into a three dimensional network by C–H···π interactions. Nine
3-(3,4-dimethoxyphenyl)furan-2(5H)-ones were synthesized and fully characterized by elemental analysis, MS and 1H NMR. All of them were evaluated for antimicrobial activities against three Gram-positive organisms and a Gram-negative organism,
and compound 5 was the most active against Staphylococcus aureus ATCC 25923.
Graphical Abstract Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R
78(36) and R
46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings
parallel to the (011) plane.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0246-9
- Authors
- Zhu-Ping Xiao, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
- Li-Cheng Yi, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
- Tian-Fang Yi, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
- Kai-Shuang Xiang, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
- Ze-Jun Huang, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
- Hai-Liang Zhu, School of Chemistry & Chemical Engineering, Key Laboratory of Ecotourism’s Application Technology, Hunan Province and Key Laboratory of Hunan Forest Products and Chemical Industry Engineering, Jishou University, Jishou, 416000 People’s Republic of China
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Thermally oxidized zirconium nanostructured films grown on Si substrates
AbstractZirconium thin films grown on Si substrates by a planar magnetron sputtering system were thermally oxidized at oxygen ambient within 523-823 K resulting in zirconium oxide films with various stoichiometries. XRD analysis of the ex situ oxidized films revealed the phases at different oxidation temperatures. To achieve a reasonable fit between the experimental and SIMNRA simulated RBS spectra of the prepared samples; it was required to introduce a SiO2buffer layer in the simulated target between Si substrate and ZrO2 film. The presence of this intermediate SiO2 layer was confirmed by observation of SiO2 phase in the XRD patterns of all the thermally oxidized samples. Using RBS analysis data, the effect of oxidation temperature on the stoichiometry of zirconium oxide films and thickness of ZrOxand SiO2 films were investigated. XRD patterns of thermally oxidized Zr films also revealed that crystallization of zirconium oxide films was initiated at about 673 K and was almost completed at 823 K. Diffusion of oxygen atoms through surface layer was investigated and the effective activation energy for oxygen mass transport was estimated to be 1.75 eV using RBS data and Arrhenius relation. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Hydrothermal synthesis and formation of 4ZnO·B2O3·H2O whiskers via a new route
Abstract4ZnO·B2O3·H2O whiskers were prepared from 2ZnO·3B2O3·3.5H2O under hydrothermal process at 160 °C for 10 h. The synthesized product was characterized by XRD, SEM, TG-DSC and FT-IR. SEM results showed that the synthesized 4ZnO·B2O3·H2O whiskers' length was about 3–10 μm and the diameter was 0.2–0.3 μm. Further study on the whiskers' growth process and mechanism showed that the formation of the whiskers went through three stages and the morphology of 4ZnO·B2O3·H2O changed from irregular particles to rod-like structures and finally to whiskers. The variation of the morphology of the 4ZnO·B2O3·H2O whisker with the concentration of the starting material was investigated. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Structural, thermal, mechanical and z-scan studies on 4-nitrophenol single crystals
Abstract4-nitrophenol (4-NP) single crystals have been grown by using slow evaporation and slow cooling techniques. A single crystal with size in the range of 7x3.4x1.8cm3 has been obtained by slow cooling method. The grown crystals have been subjected to various characterization studies. The powder XRD spectrum of 4-NP reveals the good crystalline nature of the grown crystal. Single crystal XRD studies show that the crystal belongs to monoclinic system with cell parameters of a=6.09 Å, b=8.79 Å, c=11.61 Å, α=γ=90°, β=103.15°. The resultant FTIR spectrum confirms the various functional groups present in 4-NP. Thermal analysis has been performed on the material to study the thermal stability of 4-NP. The grown crystals belong to the category of soft materials as confirmed by Vickers Hardness tests. The optical transmiitance of 4-NP single crystals has been measured from Vis-IR spectroscopy study. The nonlinear optical properties have been analyzed by z-scan technique and 4-NP is found to be self defocusing because of its negative nonlinear refractive index. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Homoepitaxial growth and photoluminescence of self-assembled In-doped ZnS nanowire bundles
AbstractSelf-assembled In (Indium)-doped ZnS nanowire bundles were synthesized via a thermal evaporation method without using any template. Vapor - solid homoepitaxial growth was found to be the key reason for the formation of close-packed nanowire bundles grown on the surface of microscale sphere-shaped ZnS crystal. X-ray diffraction (XRD), selected area electron diffraction (SAED), and transmission electron microscopy (TEM) analysis demonstrate that the In-doped ZnS nanowires have the cubic structure, and there are numerous stacking faults along the <111> direction. Photoluminescence (PL) spectrum shows that the spectrum mainly includes two parts: a weak violet emission band centering at about 380 nm and a strong green emission band centering at about 510 nm. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Fundamentals and practice of metal contacts to wide band gap semiconductor devices
AbstractPresented are the theoretical and experimental fundamentals of the fabrication of ohmic contacts to n- and p-type wide band gap semiconductors such as SiC and GaN. In particular, the Ni-Si/n-SiC, Al-Ti/p-SiC, Ti-Al/n-GaN and Ni-Au/p-GaN systems are discussed with the focus on the thermally activated chemical reactions taking place at the metal-semiconductor interface, that lead to the appearance of ohmic behaviour in the contact. Examples of reactions at very intimate interfaces are shown, which are irresolvable using even such sophisticated characterisation methods as high-resolution transmission electron microscopy and can only be explained using modelling. The issue of thermal stability of the contacts is discussed and the introduction of specifically designed diffusion barriers (eg. Ta-Si-N) into the contact metallisation stack is presented as a solution improving drastically the thermal stability of the contacts without degrading their electrical properties. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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Magnetocaloric effect in GdCu intermetallic compound
AbstractA single crystal of GdCu of FeB-type was grown by the Czochralski method from a levitating melt and characterized using X-ray diffraction, dc -magnetization M(T) and ac -magnetic susceptibility (ac-χ). From ac and dc magnetic susceptibility a transition to the antiferromagnetic state has been found below TN = 37 K. The paramagnetic Curie temperature θp and the effective magnetic moment μeffwere estimated assuming the Curie-Weiss law in the 100 to 300 K range and were found to be θp = –37 K and μeff = 8.5 μB. The last value is enhanced relatively to the free ion value of 7.94 μB for Gd3+. The calculated entropy changes ΔSm for the examined compound amount to −1.22 J/K·kg, –0.6 J/K·kg and –0.09 J/K·kg at 7, 5 and 2 T respectively. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) |
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A polythreading coordination array formed from a 3D microporous cation network and 1D anion ladders
CrystEngComm, 2012, 14,1201-1204
DOI: 10.1039/C2CE06397B, Communication Yan-Feng Cui, Xin Qian, Qian Chen, Bao-Long Li, Hai-Yan Li
The reaction of btre with CdCl2 or a mixture of CdCl2 and Na[N(CN)2] affords two coordination polymers, in which 1 forms a 3D microporous cation network, however, 2 exhibits a polythreading coordination array formed from a 3D microporous cation network and 1D anion ladders.
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A 2D Network in Co-Crystal (1:1) Based on trans-[PtBr2(Acetoxime)2] and 18-Crown-6
Abstract A 1:1 co-crystal of trans-[PtBr 2(acetoxime) 2] and 18-crown-6 has been obtained by a slow-evaporation of the equimolar mixture of trans-[PtBr 2(acetoxime) 2] and the crown ether. The compound crystallizes in the triclinic space group , with unit cell parameters a = 7.4765(2) Å, b = 9.5044(2) Å, c = 10.1591(3) Å, α = 83.687(1)°, β = 70.847(1)°, γ = 79.773(1)°, Z = 1. trans-[PtBr 2(acetoxime) 2] is assembled with 18-crown-6 into a 2D network structure by interactions between the oxygen atoms of 18-crown-6 and the
hydroxylic and methyl hydrogen atoms of the oxime ligands.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0252-y
- Authors
- Evgeny Yu. Bulatov, Department of Chemistry, St. Petersburg State University, Stary Petergof, Russian Federation 198504
- Tatiana G. Chulkova, Department of Chemistry, St. Petersburg State University, Stary Petergof, Russian Federation 198504
- Matti Haukka, Department of Chemistry, University of Eastern Finland, P.O. Box 111, FI-80101 Joensuu, Finland
- Vadim Yu. Kukushkin, Department of Chemistry, St. Petersburg State University, Stary Petergof, Russian Federation 198504
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An unprecedented (3,4,14)-connected 3D metal-organic framework based on planar octanuclear lead(II) clusters as a secondary building unit
CrystEngComm, 2012, 14,1193-1196
DOI: 10.1039/C2CE06378F, Communication Song-Liang Cai, Sheng-Run Zheng, Mei Pan, Jing-Bo Tan, Jun Fan, Wei-Guang Zhang
An unprecedented trinodal (3,4,14)-connected 3D metal-organic framework formed by planar octanuclear lead(II) SBUs and 2-(Pyridin-3-yl)-1H-imidazole-4,5-dicarboxylate provides a novel topological structure.
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Synthesis, Characterization and Biological Activity Studies on 6-p-Dimethylaminophenyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline: Crystal Structure of the Title Compound and Comparative Study with Related Derivatives
Abstract Reaction of o-aminophenylbenzimidazole with p-dimethylaminobenzaldehyde yielded 6-p-dimethylaminophenyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline, which was characterized by elemental analysis, IR, UV–Vis, 1H NMR, 13C NMR, mass spectral studies and X-ray crystal structure analysis. Studies on the antimicrobial activity of the compound revealed
that it is active against fungus Yeast but not Bacillus subtilis. The compound crystallized in the space group P21/n with the unit cell parameters a = 10.652(2) Å, b = 11.002(2) Å, c = 15.753(2) Å, β = 109.29(2)° and the structure was refined to an R-factor of 0.0479. The hydropyrimidine ring in the quinazoline moiety is in skew-boat conformation. The dimethylamino group
attached to phenyl ring is in conjugation with it. The structure was stabilized by intermolecular C–H–N interactions. A few
of the related quinazolines (6-p-hydroxyphenyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline; 6-phenyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline; 6-pyridyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline; 6-furyl-5,6-dihydrobenzoimidazo[1,2-c]quinazoline) were also examined for their biological activity, in addition to their characterization by IR, UV–Vis, 1H and 13C NMR spectral studies along with structural comparison.
Graphical Abstract The details regarding the synthesis, spectroscopic analysis, crystal structure and biological activity of the title compound
are reported in this paper.
- Content Type Journal Article
- Category Original Paper
- Pages 1-8
- DOI 10.1007/s10870-011-0243-z
- Authors
- S. G. Bubbly, Department of Physics, Christ University, Hosur Road, Bangalore, 560029 Karnataka, India
- S. B. Gudennavar, Department of Physics, Christ University, Hosur Road, Bangalore, 560029 Karnataka, India
- N. M. Nanje Gowda, Dean of Science, Christ University, Bangalore, 560 029 Karnataka, India
- Rita Bhattacharjee, Department of Chemistry, Bangalore University, Central College Campus, Bangalore, 560001 Karnataka, India
- V. Gayathri, Department of Chemistry, Bangalore University, Central College Campus, Bangalore, 560001 Karnataka, India
- S. Natarajan, School of Physics, Madurai Kamaraj University, Madurai, 625021 Tamilnadu, India
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Synthesis, Characterization and Crystal Structure of N,N′-di[(E)-1-(2-hydoxyphenyl)methylidene]-2,6-naphthalenedicarbohydrazide
Abstract A new bishydrazone compound, N,N′-di[(E)-1-(2-hydoxyphenyl)methylidene]-2,6-naphthalenedicarbohydrazide (1), has been prepared by condensation reaction of 2,6-naphthalenedicarbohydrazide with salicylaldehyde in ethanol, and characterized
by elemental analysis, FT-IR, 1H- and 13C-NMR, ESI–MS and single-crystal X-ray diffraction analysis. The crystal of 1·2DMF belongs to monoclinic, space group P2(1)/n with a = 10.454(1), b = 7.711(1), c = 18.801(2) Å, β = 93.364(1)°, V = 1512.9(3) Å3, Z = 2, D
c
= 1.314 g cm−3, μ = 0.093 mm−1, F(000) = 632, Mr = 598.65, the final R
1 = 0.0861 and wR
2 = 0.2279 for 7243 observed reflections with I > 2σ(I). The structural analysis reveals that compound 1·2DMF contains one N,N′-di[(E)-1-(2-hydoxyphenyl)methylidene]-2,6-naphthalenedicarbohydrazide molecule and two N,N-dimethylformamide solvent molecules. A 2D supramolecular structure of 1·2DMF was constructed by multiple intermolecular N–H···O and C–H···O hydrogen bonds.
Graphical Abstract A new bishydrazone compound, N,N′-di[( E)-1-(2-hydoxyphenyl)methylidene]-2,6-naphthalenedicarbohydrazide, has been prepared by condensation reaction of 2,6-naphthalenedicarbohydrazide
with salicylaldehyde in ethanol, and characterized by elemental analysis, FT-IR, 1H- and 13C-NMR, ESI–MS and single-crystal X-ray diffraction analysis.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0238-9
- Authors
- Qingfu Zhang, Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059 China
- Jiandong Pang, Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059 China
- Suyuan Zeng, Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059 China
- Caihua Liu, Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059 China
- Dezhi Sun, Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng, 252059 China
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Hydrogen Bonded 3D Supramolecular Architectures of Two Organic Salts Assembled from 2-Aminoheterocyclic Compounds and Phosphoric Acid
Abstract Two phosphate salts (2-aminopyrimidine): (phosphoric acid): H2O [HL1+ (H2PO4)
−
]·H2O (1), and (4-phenylthiazol-2-amine): (phosphoric acid) [HL2+·(H2PO4)−] (2) based on 2-aminoheterocyclic compounds, 2-aminopyrimidine (L1), and 4-phenylthiazol-2-amine (L2) were prepared and structurally
characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P-1, with a = 6.2201(7) Å, b = 8.6139(9) Å, c = 9.4800(10) Å, α = 109.685(2)°, β = 106.3340(10)°, γ = 95.4450(10)°, V = 448.72(8) Å3, Z = 2. For 1, the cations were linked to each other via intermolecular C–H···N hydrogen bonds to form a 1-D chain structure running along
the a-axis direction. The anions and the water molecules were connected alternatively along the a-axis direction through O–H···O
hydrogen bonds to form a 1-D chain also. The cationic chains and the anionic chains were alternatively connected along the
c-axis direction through N–H···O and C–H···O hydrogen bonds to form a 2D corrugated sheet. Adjacent sheets were combined together
through π–π interaction to form double sheet. These double sheets were further joined together by O–H···O and N–H···O hydrogen
bonds to produce a 3D network structure. Compound 2 crystallizes in the Orthorhombic, space group Pbca, with a = 10.1929(10) Å, b = 8.4406(9) Å, c = 27.589(2) Å, α = 90°, β = 90°, γ = 90°, V = 2373.6(4) Å3, Z = 8. In 2, the phosphates formed 1D chain along the b-axis through two P–O–H···O = P hydrogen bonds. The cations formed 1D zigzag chain
along the b-axis direction under the CH–π interaction. The anionic chains were intercalated between two adjacent cationic
chains through N–H···O, O–H···O, C–H···O, and O–S contacts. Such stacking repeated along the c-axis direction to form a 3D
network structure.
Graphical Abstracts Due to the weak interactions, the complex displays 3D network structure.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0240-2
- Authors
- Shouwen Jin, Tianmu College of ZheJiang A & F University, Lin’An, 311300 People’s Republic of China
- Daqi Wang, Department of Chemistry, Liaocheng University, Liaocheng, 252059 Shandong, People’s Republic of China
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Synthesis, Crystal and Calculated Structure, and Biological Activity of 2-((6-Bromo-2-methoxyquinolin-3-yl) (phenyl)methyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one
Abstract The title compound, C25H21BrN2O3, was synthesized and structurally characterized by elemental analysis, IR, MS, 1H NMR and single crystal X-ray diffraction. The crystal is of orthorhombic system, space group Pbca with a = 11.706(2) Å, b = 18.038(4) Å, c = 20.369(4) Å, α = 90.00°, β = 90.00°, γ = 90.00°, V = 4301.0(15) Å3, Z = 8, Dc = 1.474 g/cm3, F (000) = 1952.0, μ(MoKα) = 1.941 mm−1, the final R
1 = 0.0670 and wR
2 = 0.2319 for reflections with I > 2σ(I). The crystal structure is stabilized by un-classical hydrogen-bonding C–H···O forming a three-dimensional network. The optimized
geometric bond lengths and bond angles obtained by using density functional theory have been compared with X-ray diffraction
values. In addition, the preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity.
Graphical Abstract The title compound, C 25H 21BrN 2O 3, was synthesized and structurally characterized by spectrum and X-ray diffraction, optimized by DFT and tested for inhibition
against Mycobacterium phlei 1180 strain.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0245-x
- Authors
- Yue-Fei Bai, Key Laboratory of Original New Drug Design & Discovery Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, 110016 People’s Republic of China
- Lei Yuan, Key Laboratory of Original New Drug Design & Discovery Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, 110016 People’s Republic of China
- Yu Chen, School of Vocational and Technical, Shenyang Pharmaceutical University, Shenyang, 110026 People’s Republic of China
- Li-Juan Wang, State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, 130012 People’s Republic of China
- Chao Wang, Key Laboratory of Original New Drug Design & Discovery Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, 110016 People’s Republic of China
- Tie-Min Sun, Key Laboratory of Original New Drug Design & Discovery Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, 110016 People’s Republic of China
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A study of dimethylsulfoxide solvates using the Cambridge Structural Database (CSD)
CrystEngComm, 2012, 14,1479-1484
DOI: 10.1039/C1CE05464C, Paper Monika Brychczynska, Roger J. Davey, Elna Pidcock
A dataset of 165 molecular structures of dimethylsulfoxide (DMSO) solvates has been generated from an exploration of the Cambridge Structural Database (CSD). The results correspond with the findings of environmental investigations.
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Synthesis of Mn3O4 nanowires and their transformation to LiMn2O4 polyhedrons, application of LiMn2O4 as a cathode in a lithium-ion battery
CrystEngComm, 2012, 14,1485-1489
DOI: 10.1039/C1CE06289A, Paper Xing Zhang, Zheng Xing, Yang Yu, Qianwen Li, Kaibin Tang, Tao Huang, Yongchun Zhu, Yitai Qian, Dong Chen
The synthesis of Mn3O4 nanowires, with a diameter of 15 nm and a length of up to several micrometres, by a hydrothermal route at 200 [degree]C for 15 h without any surfactants.
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Polymorphic supramolecular organic fluorophore composed of 2-naphthalenecarboxylic acid and benzylamine
CrystEngComm, 2012, 14,1468-1472
DOI: 10.1039/C1CE06262J, Paper Yuhei Kobayashi, Takafumi Kinuta, Tomohiro Sato, Takunori Harada, Reiko Kuroda, Yoshio Matsubara, Yoshitane Imai
By using achiral fluorescent 2-naphthalenecarboxylic acid with achiral benzylamine, three types of polymorphic supramolecular organic fluorophores with different optical properties are created.
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Invariant water inclusion property of 1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid
CrystEngComm, 2012, 14,1455-1462
DOI: 10.1039/C1CE05800B, Paper Yan Li, Weiping Yang, Rong Guo, Yuanyin Chen, Shuling Gong
1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid has an invariant water inclusion property controlled by the steric hindrances posed by the t-butyl groups.
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Growth mechanism of C60/mesitylene nanowires
CrystEngComm, 2012, 14,1449-1454
DOI: 10.1039/C1CE05721A, Paper Yuning Zhou, Wuzong Zhou
C60/1,3,5-trimethylbenzene nanowires and C60 fractal nanoplate particles are produced via a thin solution film evaporation method and their structures are investigated by HRTEM.
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Fabrication of the best conductor from single-crystal copper and the contribution of grain boundaries to the Debye temperature
CrystEngComm, 2012, 14,1463-1467
DOI: 10.1039/C1CE06026K, Paper Muhammad Ajmal, Seunghun Lee, Yong Chan Cho, Su Jae Kim, Sang Eon Park, Chae Ryong Cho, Se-Young Jeong
Fabrication of the best conductor using crystallization, high-pressure annealing and elimination of GBs contributed to a reduction of the Debye temperature.
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Solvothermal in situ synthesis of cyanide-containing ternary silver(I) coordination polymers and their phosphorescent properties
CrystEngComm, 2012, 14,1425-1431
DOI: 10.1039/C1CE06246H, Paper Yun Ling, Fu-Peng Zhai, Ming-Li Deng, Dong Wu, Zhen-Xia Chen, Xiao-Feng Liu, Ya-Ming Zhou, Lin-Hong Weng
Four novel silver-triazole-cyanide coordination polymers have been synthesized, in which the cyanide groups are all generated in situ. The phosphorescent properties are also investigated.
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Mesocrystal nanosheet of rutile TiO2 and its reaction selectivity as a photocatalyst
CrystEngComm, 2012, 14,1405-1411
DOI: 10.1039/C1CE05774J, Paper Yuka Aoyama, Yuya Oaki, Ryuta Ise, Hiroaki Imai
Mesocrystal nanosheet of rutile TiO2 is synthesized in an aqueous solution in the absence of any organic molecules at room temperature. The nanosheets consisting of the unit crystals surrounded by the specific crystal faces have potential as a photocatalyst with reaction selectivity.
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Two novel 2D cadmium(II) MOFs based on flexible bis(imidazolyl) and zwitterionic dicarboxylate ligands
CrystEngComm, 2012, 14,1412-1418
DOI: 10.1039/C1CE06216F, Paper Xiaoju Li, Xiaofang Guo, XiuLan Weng, Shen Lin
Two 2D Cd(II) MOFs [Cd1.5(Bime)(Bpmb)0.5([small mu ]-Br)Br2[middle dot]DMF]n (1) and [Cd2(Bimb)2([small mu ]-Br)2Br2]n (2), [Bpmb-HBr = 1,4-bis((pyridinium-4-carboxylic acid)methyl)benzene dibromide, Bime = 1,2-bis(imidazol-1[prime or minute]-yl)ethane, Bimb = 1,4-bis(imidazol-1[prime or minute]-yl)butane] were synthesized and characterized.
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Room-temperature ferromagnetism in hierarchically branched MoO3 nanostructures
CrystEngComm, 2012, 14,1419-1424
DOI: 10.1039/C1CE05700F, Paper Yanchao Mao, Wei Li, Xiaofeng Sun, Yijun Ma, Jian Xia, Yufeng Zhao, Xihong Lu, Jiayong Gan, Zhaoqing Liu, Jian Chen, Peng Liu, Yexiang Tong
Hierarchically branched MoO3 nanostructures on Ti substrates were successfully prepared, which exhibit ferromagnetic behaviour at room temperature.
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Facile synthesis of mesoporous CdS nanospheres and their application in photocatalytic degradation and adsorption of organic dyes
CrystEngComm, 2012, 14,1185-1188
DOI: 10.1039/C2CE06172D, Communication Yuming Guo, Jinfeng Wang, Zhikai Tao, Fangfang Dong, Kui Wang, Xiaoming Ma, Penghao Yang, Panpan Hu, Yiting Xu, Lin Yang
Cadmium sulfide mesoporous nanospheres with good photocatalytic degradation and adsorption activity for organic dyes were fabricated through a facile process.
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Constructing nanosized polyanions with diverse structures by the self-assembly of W/Nb mixed-addendum polyoxometalate and lanthanide ion
CrystEngComm, 2012, 14,1397-1404
DOI: 10.1039/C1CE06225E, Paper Shu-Jun Li, Shu-Xia Liu, Na-Na Ma, Yong-Qing Qiu, Jun Miao, Cong-Cong Li, Qun Tang, Lin Xu
The reaction activity of W/Nb mixed-addendum POMs was demonstrated by the formation of Nb-O-Eu bridges based compounds.
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Synthesis and Crystal Structure Analysis of Substituted Diethyl Malonate
Abstract As intermediates of light stabilizer malonate, diethyl 3,5-di-t-butyl-4-hydroxybenzyl phenyl malonates (F.W. 454.58) was synthesized,
characterized by 1H NMR, element analysis and confirmed by X-ray crystal structure analysis. This compound crystallizes in monoclinic class
under the space group P21/c with cell parameters, a = 9.8218(4) Å, b = 13.5571(5) Å, c = 19.7233(8) Å; β = 102.3530(10)°,
and Z = 4. The structure exhibits inter-molecular hydrogen bonds of the type O–H–O, leading to the formation of one dimensional
chains.
Graphical abstract Substituted diethyl malonate was synthesized by radical and nucleophilic substitution reaction of malonic esters using 3,5-di-t-butyl-4-hydroxy
toluene and diethyl 2-phenylmalonates as raw material, the product’s crystal structure was determined
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0226-0
- Authors
- Shou-xin Liu, College of Chemical & Pharmaceutical Engineering, Hebei University of Science & Technology, Shijiazhuang, 050018 People’s Republic of China
- Ya-hui Gao, College of Chemical & Pharmaceutical Engineering, Hebei University of Science & Technology, Shijiazhuang, 050018 People’s Republic of China
- Jian-rong Han, College of Sciences, Hebei University of Science & Technology, Shijiazhuang, 050018 People’s Republic of China
- Juan Feng, College of Chemical & Pharmaceutical Engineering, Hebei University of Science & Technology, Shijiazhuang, 050018 People’s Republic of China
- Xiao-Li Zhen, College of Sciences, Hebei University of Science & Technology, Shijiazhuang, 050018 People’s Republic of China
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Inclusion Compounds of Plant Growth Regulators in Cyclodextrins. Part VI. Study of the Inclusion Compound of MCPA in β-Cyclodextrin by X-Ray Crystallography
Abstract The structure of the 4-chloro-2-methylphenoxyacetic acid (MCPA) inclusion compound in β-Cyclodextrin (β-CD) has been investigated by X-ray crystallography. The inclusion complex crystallizes in the P21 space group with unit cell dimensions a = 15.860(2) Å, b = 24.275 (5) Å, c = 19.334(6) Å and β = 108.80(3)°. Its asymmetric unit contains two β-CD molecules which host two disordered MCPA guest molecules (2:2 host:guest stoichiometry) occupying overall five sites.
It also contains 16.13 water molecules distributed over 36 sites. One water molecule is entrapped inside the dimeric cavity,
forming a hydrogen bond with the chlorine atom of a guest. The two complexes of the asymmetric unit are located alongside
and they form head-to-head dimers with the symmetry related complexes by the 2-fold screw axis (b-axis). The dimers form channels developed along the a-axis.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0231-3
- Authors
- Vasso Triantafyllopoulou, Physics Laboratory, Agricultural University of Athens, Iera Odos 75, 118 55 Athens, Greece
- Dimitris Mentzafos, Physics Laboratory, Agricultural University of Athens, Iera Odos 75, 118 55 Athens, Greece
- Frantzeska Tsorteki, Physics Laboratory, Agricultural University of Athens, Iera Odos 75, 118 55 Athens, Greece
- Kostas Bethanis, Physics Laboratory, Agricultural University of Athens, Iera Odos 75, 118 55 Athens, Greece
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Structure of Three Related Diphosphorus Ligands: Highlighting the Significance of the Backbone
Abstract The three compounds contained in this report—4,6-bis(diphenylphosphino)-10,10-dimethylphenoxasilin (sixantphos), 1; 4,5-bis(diphenylphosphino)-9-isopropylidenexanthene, (isopropxantphos) 2 and bis-(2-diphenylphosphino)-p-tolyl) ether (PTEphos) 3, all contain a common ether-linked diphenylphosphino backbone. These structures are of interest with respect to the intra-molecular
P···P distance which is 3.884(2), 4.104(2) and 5.151(2) Å for 1, 2 and 3 respectively. The differences in the P···P distances are as a result of the variations in the backbones. Structure 1 shows a significant roof-like bending of the backbone along the axis of planarity involving the oxygen and Si donor atoms.
Compound 2 is also folded with a larger dihedral angle of 35.85(2)° as compared to 24.14(2)° found in 1. The backbone in structure 3 is significantly bent and twisted with a dihedral angle of 67.34(2)°. These data show the effect on the intra-molecular P···P
distance of varying the backbone of three xantphos-type ligands, with respect to the nature of the heterocycle donor 1, the substituent on the donor 2 and total loss of xanthene character 3.
Graphical Abstract Differences in the P···P distances of three xantphos-based compounds are related to the variations in the backbones. These
intra-molecular P···P distances vary between 3.884(2) Å, 4.104(2) Å and 5.151(2) Å for the reported compounds.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0233-1
- Authors
- Thashree Marimuthu, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban, 4000 South Africa
- Muhammad D. Bala, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban, 4000 South Africa
- Holger B. Friedrich, School of Chemistry, University of KwaZulu-Natal, Westville Campus, Private Bag X54001, Durban, 4000 South Africa
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Structural diversity of transition-metal complexes derived from N-propionic acid functionalized 1,4,7-triazacyclononane: From enchanting cluster motifs to unprecedented homometallic polymeric networks
CrystEngComm, 2012, 14,1354-1363
DOI: 10.1039/C1CE05816A, Paper Zhong Zhang, Jian-Qi Lu, Di-Feng Wu, Zi-Lu Chen, Fu-Pei Liang, Zhi-Lin Wang
Four transition-metal complexes with different structural motifs have been synthesized by using N-propionic acid functionalized 1,4,7-triazacyclononane derivatives as organic linkers.
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Conformation variation of tris(2-carboxyethyl)isocyanuric acid induced by cocrystallized N-heterocyclic organic molecules
CrystEngComm, 2012, 14,1376-1381
DOI: 10.1039/C1CE06209C, Paper Fangna Dai, Di Sun, Wenming Sun, Yun-Qi Liu, Daofeng Sun
Three supramolecular complexes based on flexible H3tci without or with N-heterocyclic organic molecules were synthesized and characterized. The flexible H3tci adopts cisanti-cisanti-transanti in 1 and cisanti-cisanti-cisgauche in 2 and 3. The different conformations of H3tci are induced by the cocrystallized N-heterocyclic organic molecules.
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3D-hierarchical SnS2 micro/nano-structures: controlled synthesis, formation mechanism and lithium ion storage performances
CrystEngComm, 2012, 14,1364-1375
DOI: 10.1039/C1CE05950E, Paper Jiantao Zai, Xuefeng Qian, Kaixue Wang, Chao Yu, Liqi Tao, Yinglin Xiao, Jiesheng Chen
Three kinds of 3D-hierarchical SnS2 micro/nano-structures were synthesized by controlling the use of L-cys and their Li storage properties were studied.
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Synthesis and Characterization of the Adducts of Bis(O-butyldithiocarbonato)nickel(II) with Substituted Heterocyclic Amines and X-ray Structure of Bis(O-butyldithiocarbonato)bis(4-cyanopyridine)nickel(II)
Abstract We report the synthesis and study of a new series of the adducts of Bis(O-butyldithiocarbonato)nickel(II) with substituted heterocyclic amines such as amino and cyanopyridines. Analytical results
show that the adducts have 1:2 stoichiometry with general formula M(Xan)2
L
2 (M = Ni(II), Xan = O-butyldithiocarbonate, L = 2-, 3- and 4-aminopyridines, 3- and 4-cyanopyridines). The complexes have been characterized by analytical, magnetic susceptibility
measurements, molar conductivity measurements, IR, electronic spectral data and X-ray diffraction analysis. One of the adducts,
bis(O-butyldithiocarbonato)bis(4-cyanopyridine)nickel(II), crystallizes in the monoclinic space group P21/c with unit cell parameters : a = 12.546(4), b = 11.495(3), c = 9.351(3) Å, β = 102.73(3)º, Z = 2. Crystal structure was solved by direct methods and refined by full matrix least squares procedures to a final R-value of 0.0299 for 2,788 observed reflections. The packing of layers of molecules is stabilized by weak C–H···N and C–H···π
hydrogen bonds.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0228-y
- Authors
- Sanjay Kapoor, Department of Chemistry, University of Jammu, Jammu Tawi, 180 006 India
- Renu Sachar, Department of Chemistry, University of Jammu, Jammu Tawi, 180 006 India
- Kuldeep Singh, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180 006 India
- Vivek K. Gupta, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180 006 India
- Verma Rajnikant, X-ray Crystallography Laboratory, Post Graduate Department of Physics, University of Jammu, Jammu Tawi, 180 006 India
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Bis[(2,3,4-Trimethoxy-Benzylidenepropylideneamino)Phenyl]Ether: Synthesis, Characterization and Crystal Structure
Abstract New Schiff base compound bis[(2,3,4-trimethoxy-benzylidenepropylideneamino)phenyl]-ether (1) was synthesized and characterized by elemental analyses (CHN), FT-IR and 1H-NMR spectroscopy and single-crystal X-ray diffraction. The title compound 1 crystallizes in triclinic system, space group P-1, with a = 6.8255(4) Å, b = 10.4346(4) Å, c = 19.4166(8) Å, α = 86.588(3)°, β = 85.019(4)°, γ = 89.042(4)°, V = 1375.12(11) Å3 and Z = 2. It displays a trans configuration about the C=N double bonds.
Graphical Abstract New Schiff base compound bis[(2,3,4-trimethoxy-benzylidenepropylideneamino)phenyl]-ether ( 1) was synthesized and characterized by elemental analyses (CHN), FT-IR and 1H-NMR spectroscopy and single-crystal X-ray diffraction. The title compound 1 displays a trans configuration about the C=N double bonds.
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0235-z
- Authors
- Aliakbar Dehno Khalaji, Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
- Karla Fejfarova, Institute of Physics of the ASCR, v.v.i., Na Slovance 2, 182 21 Prague 8, Czech Republic
- Michal Dusek, Institute of Physics of the ASCR, v.v.i., Na Slovance 2, 182 21 Prague 8, Czech Republic
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Synthesis and Structure of (Bis(1-propylbenzimidazol-2-yl)-trans-1,2-cyclohexane)copper(II) Dichloride and the Structure of a Novel, Unexpected By-Product
Abstract Two structures containing the novel ligand bis(1-propylbenzimidazol-2-yl)-trans-1,2-cyclohexane, L, are reported. The first structure, (bis(1-propylbenzimidazol-2-yl)-trans-1,2-cyclohexane)copper(II) dichloride, Cu(II)(L)Cl2
1, crystallized in the monoclinic space group P 21/n with a = 10.992(4) Å, b = 13.576(5) Å, c = 18.047(7) Å, β = 106.909(8) and V = 2576.7(16) Å3 and Z = 4. Complex 1 exhibits a D
2d-flattened tetrahedral Cu(II)N2Cl2 coordination geometry, for which the four-coordinate geometry index τ4 of 0.59 lies almost midway between the ideal geometry values of zero (square-planar) and 1 (tetrahedral). The second and
unexpected structure, (bis(1-hydro-3-propylbenzimidazol-1-ium)-trans-1,2-cyclohexane)(μ4-oxo-hexa-(μ2-chloro)-tetra(chloro-copper(II)) di(nitromethane) solvate, 2[H2L]2+[Cu4OCl10]4−·(CH3NO2)2, 2, consists of three dimensionally hydrogen bonded bis(benzimidazolium) dications and tetra-copper(II)-oxo-chloride tetra-anions,
interspersed with nitromethane solvate molecules. A balanced equation for the formation of the byproduct suggests that it
forms via an acid–base reaction in the presence of water in the reaction mixture. The complex crystallized in the triclinic
space group P −1 with a = 13.696(3) Å, b = 13.819(3) Å, c = 16.797(4) Å, α = 89.480(4), β = 87.308(4)°, γ = 89.434(4) and V = 3175.3(12) Å3 and Z = 2. Ligand L contains two stereogenic centers, each of the same handedness, and, since the space groups determined for structures 1
and 2 are centrosymmetric, both structures are racemates.
Graphical Abstract Both title complexes contain the ligand bis(1-propylbenzimidazol-2-yl)- trans-1,2-cyclohexane. The first structure corresponds to the target complex with D
2d-flattened tetrahedral Cu(II)N 2Cl 2 coordination. For this structure, the four-coordinate geometry index τ 4 of 0.59 lies almost midway between the ideal geometry values of zero (square-planar) and 1 (tetrahedral). The second and
unexpected structure is a minor by-product which contains two hydrogen bonded diprotonated ligand dictations and a copper-oxo
tetra-anion interspersed with nitromethane. A balanced equation for the formation of the byproduct suggests that it forms
via an acid–base reaction in the presence of water in the reaction mixture.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0224-2
- Authors
- Robert T. Stibrany, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854, USA
- Joseph A. Potenza, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854, USA
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Synthesis and Crystal Structures of the Coordination Polymers Pb(PYTAC)2 and Pb2(PYTAC)3(NO3) (PYTAC = 2-(pyridin-4-yl)thiazole-5-carboxylate)
Abstract Two lead coordination compounds, Pb(PYTAC)2 (1), and Pb(PYTAC)2(NO3) (2), were grown as single crystals via hydrothermal synthesis (PYTAC = 2-(4-pyridyl) thiazole-4-carboxylate). Both compounds
have been identified via single crystal X-ray diffraction. Coordination polymer 1 crystallizes in a triclinic space group P-1 (a = 5.5097(4) Å, b = 7.2822(5) Å, c = 11.3134(8) Å, α = 103.5580(10)°, β = 99.4330(10)°, γ = 97.1050(10)°), and forms
2-D layers parallel to the crystallographic (ac) plane. Coordination polymer 2 crystallizes in a triclinic space group P-1 (a = 9.8102(5) Å, b = 10.5972(6) Å, c = 14.8076(8) Å, α = 91.9350(10)°, β = 100.8050(10)°, γ = 103.1350(10)°), and forms
an infinite 1-D chains along the a axis.
Graphical Abstract 2-(4-pyridyl) thiazole-4-carboxylate (PYTAC) contains a number of potential coordination sites to which a lead cation can
coordinate, allowing study of the preferential binding character of this ion.
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0234-0
- Authors
- Rachel C. Severance, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Ankur M. Patel, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Mark D. Smith, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
- Hans-Conrad zur Loye, Department of Chemistry and Biochemistry, University of South Carolina, 631 Sumter Street, Columbia, SC 29208, USA
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Crystal and Vibrational Analysis of a Novel Alcohol Derivate from Chlorthalidone: Ethyl-Chlorthalidone
Abstract The crystal structure of the novel alcohol derivate from chlorthalidone, ethyl-chlorthalidone [2-chloro-5-(1-ethyl-3-oxo-1-isoindolinyl)benzenesulfonamide
hydrated], C16H15ClN2O4S.H2O, was determined by X-ray diffraction at 295 K. This molecule crystallized in an orthorhombic space group Pca21 with a = 7.928(2) Å, b = 10.920(2) Å, c = 19.459(4) Å, α = β = γ = 90°. This compound is stabilized by intra and intermolecular
NHO and OHO hydrogen bonds. These interactions which involve water molecules of the network give rise to a two-dimensional
(2-D) array parallel to the (110) direction. The three-dimensional design of the compound is observed through weak NH···O
hydrogen bonds (N2–H2A···O4). The NMR study was a complementary tool for crystal characterization. The spectra analysis clearly
shows that signs of ethyl group atoms appear in strong field whereas the others atoms were identified in weak magnetic field
(above of 140 ppm). The vibrational spectra present bands in the region of 2890–2940 cm−1 which can be assigned as symmetric and asymmetric modes of CH2 and CH3 groups. These results are in agreement with the crystal data which indicate the presence of ethyl group in this molecule.
Graphical Abstract The crystal structure of the novel alcohol derivate from chlorthalidone (ethyl-chlorthalidone) is stabilized by intra and
intermolecular NHO and OHO hydrogen bonds, that give rise to a two-dimensional (2-D) array parallel to the (110) direction.
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0230-4
- Authors
- Márcia C. de Souza, Departamento de Química, ICE/UFJF—Campus Universitário, Juiz de Fora, MG 36036-900, Brazil
- Chris H. J. Franco, Departamento de Química, ICE/UFJF—Campus Universitário, Juiz de Fora, MG 36036-900, Brazil
- Vanessa E. de Oliveira, Departamento de Química, ICE/UFJF—Campus Universitário, Juiz de Fora, MG 36036-900, Brazil
- Renata Diniz, Departamento de Química, ICE/UFJF—Campus Universitário, Juiz de Fora, MG 36036-900, Brazil
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Framework dimensionality of copper(I) coordination polymers of 4,4[prime or minute]-bipyrimidine controlled by anions and solvents
CrystEngComm, 2012, 14,1345-1353
DOI: 10.1039/C1CE06328F, Paper Masahiko Maekawa, Toshi Tominaga, Kunihisa Sugimoto, Takashi Okubo, Takayoshi Kuroda-Sowa, Megumu Munakata, Susumu Kitagawa
Novel 1-D chain, 1-D ladder, 2-D sheet Cu(I) C2H4 adducts and 3-D Cu(I) cage compound, in which a ClO4-, BF4- or SiF62- anion is accommodated in the inside cavity, were self-assembled by the combination of a Cu(I) ion and 4,4[prime or minute]-bipyrimidine.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Auxiliary ligand-directed synthesis of cadmium(II) and zinc(II) complexes from 1-D chains to 3-D architectures with 5-nitroisophthalate
CrystEngComm, 2012, 14,1337-1344
DOI: 10.1039/C1CE06268A, Paper Xinyi Lu, Junwei Ye, Wei Li, Weitao Gong, Lijian Yang, Yuan Lin, Guiling Ning
A series of Cd(II) and Zn(II) MOFs from 1-D chains to 3-D architectures were synthesized in the presence of aminopyridine auxiliary ligands.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Metamagnetic behavior and moisture-absorption induced reversible network assembly of a cobalt-1,2,4-benzenetricarboxylate supramolecular network
CrystEngComm, 2012, 14,1317-1323
DOI: 10.1039/C1CE06182H, Paper Huey-Ting Chung, Chen-I Yang, En-Che Yang, Chia-Chien Peng, Hui-Lien Tsai, Yen-Hsiang Liu
A cobalt based 2D network exhibiting metamagnetic behavior resulting from spin-canting magnetizatio, and reversible network assembly triggered by dehydration/moisture absorption is reported.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Mn-doped ZnO nanotubes: from facile solution synthesis to room temperature ferromagnetism
CrystEngComm, 2012, 14,1330-1336
DOI: 10.1039/C1CE06221B, Paper Jinxia Duan, Hao Wang, Hanbin Wang, Jun Zhang, Shan Wu, Yi Wang
Mn-doped ZnO nanotubes synthesized via a simple, soft solution route and their room temperature ferromagnetism are investigated.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Thiophosphorylated bis-thioureas for competitive bulk liquid membrane transport of some metal ions
CrystEngComm, 2012, 14,1324-1329
DOI: 10.1039/C1CE06244A, Paper Maria G. Babashkina, Damir A. Safin, Koen Robeyns, Anna Brzuszkiewicz, Henryk Kozlowski, Yann Garcia
Eight N-thiophosphorylated bis-thioureas of the common formula Z[NHC(S)NHP(S)(OiPr)2]2 [Z = ∅ (1), 1,2-C6H4 (2), 1,3-C6H4 (3), 1,4-C6H4 (4), CH2(1,4-C6H4)2 (5), O(1,4-C6H4)2 (6), S(1,4-C6H4)2 (7), CH2(1,4-C6H10)2 (8)] have been synthesized and characterized. Molecular structures of 3, 4, 5[middle dot]0.5C6H14, 6[middle dot]CH2Cl2 and 8 were elucidated by X-ray diffraction. Competitive transport properties of 1-8 towards metal ions were studied.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Effect of ionic radius on the assemblies of first row transition metal-5-tert-butylisophthalates-(2,2[prime or minute]-bipyridine or phenanthroline) coordination compounds
CrystEngComm, 2012, 14,1301-1316
DOI: 10.1039/C1CE05959A, Paper Rui-Fang Jin, Shi-Yao Yang, Hui-Min Li, La-Sheng Long, Rong-Bin Huang, Lan-Sun Zheng
Ionic radius of metal ions determines the form of the metal centre, and the structure and properties of coordination compounds.
The content of this RSS Feed (c) The Royal Society of Chemistry 
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Low Temperature Crystal Structure of 5-Hydroxy-1,7-Bis-(4-Hydroxy-3-Methoxy-Phenyl)-Hepta-1,6-Dien-3-one
Abstract The title compound 5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-dien-3-one crystallizes in orthorhombic space
group Pca21 with two molecules in the asymmetric unit. The unit cell parameters are: a = 35.5368(8), b = 7.7799(2), c = 12.6796(3) Å, D
calc = 1.396 Mgm−3, V = 3505.6(2) Å3 and Z = 8. The two aromatic rings in both the molecules are found almost coplanar, their dihedral angles are 18.8° and 13.8°, respectively.
The molecular packing is stabilized by strong O–H···O and C–H···O types of hydrogen bonding interactions. The keto and enol
groups form an strong O–H···O intra-molecular interaction in both molecules of asymmetric unit. The molecular alignment in
the crystal forming a staircase type of stacking through cross link intermolecular interactions.
Graphical Abstract [Graphical abstract: Crystal structure analysis of 5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-dien-3-one crystallizes
in orthorhombic space group Pca2 1, with two molecules in the asymmetric unit and it is a new polymorph of curcumin. The unit cell parameters are : a = 35.5368(8), b = 7.7799(2), c = 12.6796(3) Å, D
calc = 1.396 Mgm −3, V = 3505.6(2) Å 3 and Z = 8. The molecular packing is stabilized by O–H···O and C–H···O types of hydrogen bonding interactions.]
- Content Type Journal Article
- Category Original Paper
- Pages 1-5
- DOI 10.1007/s10870-011-0229-x
- Authors
- Azhagesan Renuga Parameswari, Department of Physics, Periyar University, Salem, 636 011 India
- Balu Devipriya, Department of Physics, Periyar University, Salem, 636 011 India
- Samson Jegan Jenniefer, Department of Chemistry, Bharathidasan University, Tiruchirappalli, 620 024 India
- Packianathan Thomas Muthiah, Department of Chemistry, Bharathidasan University, Tiruchirappalli, 620 024 India
- Poomani Kumaradhas, Department of Physics, Periyar University, Salem, 636 011 India
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The Crystal Structure of 1-[2-(furan-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-4-yl]Pyrrolidin-2-one
Abstract The title compound, C18H20N2O2, a potential pharmaceutical agent, crystallizes in the monoclinic P21/n space group with unit cell parameters a = 11.157 (7) Å, b = 8.776 (6) Å, c = 16.460 (11) Å, β = 103.08 (3)°. The tetrahydroquinoline ring system formed by the fusion of the benzene ring and the piperidine
ring via two carbon atoms is coplanar, with the later adopting a sofa conformation. The pyrrolidine group in position 4 adopts
an envelope conformation. Dimers related by inversion centers and linked by hydrogen bonds of the type N–H···O form cycles
described by the graph set R22(16). Additionally, the dimers connect through weak hydrogen bonds of the type C–H···O with graph set C(10) to form chains
extending along [001].
- Content Type Journal Article
- Category Original Paper
- Pages 1-4
- DOI 10.1007/s10870-011-0237-x
- Authors
- Luis A. Vizcaya, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Asiloé J. Mora, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Gerzon E. Delgado, Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Ali Bahsas, Laboratorio de Resonancia Magnética Nuclear, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101 Venezuela
- Uriel Mora, Escuela de Química, Universidad Industrial de Santander, Bucaramanga, Colombia
- Vladimir V. Kouznetsov, Escuela de Química, Universidad Industrial de Santander, Bucaramanga, Colombia
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Synthesis, Crystal Structures, Thermal and Luminescent Properties of Rare Earth Metal Complexes with 1,2,4,5-Benzenetetracarboxylic Acid
Abstract [Pr(Hbtca)(H2O)] (1), [Eu(Hbtca)(H2O)] (2), [Gd(Hbtca)(H2O)] (3) (H4btca: 1, 2, 4, 5-benzenetetracarboxlyic acid) have been synthesized and characterized by single crystal X-ray diffraction
studies, elemental analysis and FT-IR. Structural determination reveals that these three complexes are isostructural. In compounds,
center atoms coordinate to one ligand (Hbtca)3− and one water molecule with nine-coordinated distorted monocapped anti-square prism geometry. Four carboxyl groups of (Hbtca)3− adopt μ
2–η
1:η
2 and μ
1–η
1:η
1 two different coordination modes. The whole ligand (Hbtca)3− acts as a μ
6-bridge to connect six different rare earth M(III) ions to generate a 3D network. Thermal stability of three complexes and
luminescent property of 2 are investigated.
Graphical Abstract Three isostructural complexes [Pr(Hbtca)(H 2O)] ( 1), [Eu(Hbtca)(H 2O)] ( 2), [Gd(Hbtca)(H 2O)] ( 3) (H 4btca: 1, 2, 4, 5-benzenetetracarboxlyic acid) have been synthesized and characterized by single crystal X-ray diffraction
studies, elemental analysis and FT-IR. Thermal stability of three complexes and luminescent property of 2 are investigated.
- Content Type Journal Article
- Category Original Paper
- Pages 1-7
- DOI 10.1007/s10870-011-0223-3
- Authors
- Li Guo, College of Material and Chemical Engineering, Chu Zhou University, Chu Zhou, 239012 People’s Republic of China
- Gang Wu, College of Material and Chemical Engineering, Chu Zhou University, Chu Zhou, 239012 People’s Republic of China
- Hui-Hui Li, College of Material and Chemical Engineering, Chu Zhou University, Chu Zhou, 239012 People’s Republic of China
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Ordering of the Water Molecule in the Crystal Structure of 2-[3-Methyl-4-(2,2,2-Trifluoroethoxy)-2-Pyridinyl]Methylthio-1H-Benzimidazole Hydrate (Lansoprazole Sulphide Hydrate)
Abstract Lansoprazole sulphide (2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole) hydrate crystallizes in the triclinic space group P-1 with two molecules in the asymmetric part of the unit
cell. The molecules are almost identical, the normal probability plots show that the differences between them are of statistical
nature. The crystal structure is determined mainly by the O–H···N and N–H···O hydrogen bonds; and both symmetry independent
molecules create the hydrogen-bonded structures on their own. The common motif is the C22(6) chain of molecules along x (A) or y (B), but the interactions between the chains are different: chains of molecules A are joined by O–H···N(pyridine) hydrogen
bonds while those of molecules B– by relatively strong O–H···S hydrogen bonds. Additionally, in both cases there are also
C–H···S, C–H···π and π–π interactions between the neighbouring molecules. The different intermolecular interactions might
be connected with the observed disorder of water molecules in the B-chains. At room temperature the s.o.f.’s of two alternative
positions refined at 0.760(17) and 0.240(17). The less-occupied water molecule does not take part in the O–H···S hydrogen
bonding. When temperature decreases the importance of this interaction grows, the occupancy of less occupied position becomes
smaller and finally, around 150 K the structure becomes fully ordered.
Graphical Abstract [One of the water molecule is disordered at room temperature, but when temperature decreases the structure becomes fully ordered
around 150 K.]
- Content Type Journal Article
- Category Original Paper
- Pages 1-6
- DOI 10.1007/s10870-011-0232-2
- Authors
- Maciej Kubicki, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
- Grzegorz Dutkiewicz, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
- Jerry P. Jasinski, Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA
- Ray J. Butcher, Department of Chemistry, Howard University, 525 College Street NW, Washington, DC 20059, USA
- M. S. Siddegowda, Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India
- H. S. Yathirajan, Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India
- B. Narayana, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, 574 199 India
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