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On this page considered biochemistry journals:
Crystal Research and Technology - published by
Wiley-Interscience -
... is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography.
CrystEngComm - published by
The Royal Society of Chemistry -
... has established itself as THE journal in which to publish cutting-edge crystal engineering research.
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.
Crystallography Reports - published by
Springer -
... publishes original papers, short communications, and reviews on different aspects of crystallography.
Current research articles of the mentioned
journals:
Surjith Kumar, Takahiro Ito, Yuki Yanagihara, Yuya Oaki, Tatsuya Nishimura, Takashi Kato
(Communication from CrystEngComm)
Surjith Kumar, CrystEngComm, 2010, DOI: 10.1039/b923049a
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The content of this RSS Feed (c) The Royal Society of Chemistry
Tuoping Hu, Haiyan He, Fangna Dai, Xiaoliang Zhao, Daofeng Sun
(Communication from CrystEngComm)
Tuoping Hu, CrystEngComm, 2010, DOI: 10.1039/b919342c
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The content of this RSS Feed (c) The Royal Society of Chemistry
Tejender S. Thakur, Michael T. Kirchner, Dieter Blaser, Roland Boese, Gautam R. Desiraju
(Paper from CrystEngComm)
Tejender S. Thakur, CrystEngComm, 2010, DOI: 10.1039/b925082d
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The content of this RSS Feed (c) The Royal Society of Chemistry
Dmitry Pogozhev, Stephane A. Baudron, Mir Wais Hosseini
(Paper from CrystEngComm)
Dmitry Pogozhev, CrystEngComm, 2010, DOI: 10.1039/b927348d
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The content of this RSS Feed (c) The Royal Society of Chemistry
Hong-Qing Hao, Zhuo-Jia Lin, Sheng Hu, Wen-Ting Liu, Yan-Zhen Zheng, Ming-Liang Tong
(Paper from CrystEngComm)
Hong-Qing Hao, CrystEngComm, 2010, DOI: 10.1039/b927200c
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The content of this RSS Feed (c) The Royal Society of Chemistry
Wenzhong Wang, Qing Zhou, Xiangmin Fei, Yingbo He, Pengcheng Zhang, Guling Zhang, Lei Peng, Wenjuan Xie
(Paper from CrystEngComm)
Wenzhong Wang, CrystEngComm, 2010, DOI: 10.1039/b919043k
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The content of this RSS Feed (c) The Royal Society of Chemistry
The synthesis and Crystal structure are given for the bis (N,N,N′,N′-tetramethylethylendiammonium) octaiodo pentachloroantimonate (III) salt. An X-ray investigation has shown that the title
compound crystallizes in a monoclinic system, space group P21/m with the following lattice parameters a = 9.786(2) Ǻ, b = 14.024(5) Ǻ, c = 14.336(3) Ǻ, β = 91.35(2)° and Z = 2. The structure was solved from 3085 independent reflections with R1 = 0.0402 and wR2 = 0.0952 and refined with 152 parameters. The structure shows a layer arrangement perpendicular to the
®
b
-axis: planes of [SbCl5]2−, I3− and I5− anions alternate with planes of [(CH2)2(NH(CH3)2)2]2+ cations. The [SbCl5]2− square pyramids present an active lone electron pair (LEP) on the Sb atoms and they are interconnected by means of N–H···Cl
hydrogen bond originating from [(CH2)2(NH(CH3)2)2]2+ entities. The polyiodides (I3− and I5−) anions form a planer zigzag polymeric chains via I···I linking interactions. These chains are linked to the [SbCl5]2− anions by a long range contact.
Index Abstract
Built for [(CH2)2(NH(CH3)2)2]2+ entities, [SbCl5]2−, I3− and I5− anions.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9725-7
Authors
H. Kharrat, Unité de Recherche de Chimie Industrielle et Matériaux, ENIS BP 1173 Sfax Tunisia
S. Kamoun, Unité de Recherche de Chimie Industrielle et Matériaux, ENIS BP 1173 Sfax Tunisia
H. F. Ayedi, Unité de Recherche de Chimie Industrielle et Matériaux, ENIS BP 1173 Sfax Tunisia
A. Driss, Université de Tunis-El Manar Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences 2092 Tunis Tunisia
Schiff base 4-[(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzene-sulfonamide has been synthesized from the reaction of 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide(sulfamethoxazole) with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized
by elemental analysis, MS, IR, 1H NMR, 13C NMR, HETCOR and UV–Visible techniques. The structure of it also has been examined crystallographically. For the compound
exist as dominant form of enol-imines in both the solid state and the solutions. It crystallizes in the monoclinic space group
P21/c with a = 8.2694(7), b = 8.3453(5), c = 26.260(2) Å, β = 97.142(7) °, V = 1798.1(2) Å3, Dx = 1.431 g cm−3, R1 = 0.0529 and wR2 = 0.1370 [I > 2σ(I)], respectively.
Index Abstract
The tautomerism in the Schiff base ligands plays an important role for distinguishing their photochromic and thermochromic
characteristics. Both phenomena is associated with a proton transfer (enol-imine, O–H···N, keto-amine, O···H–N).
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9723-9
Authors
Mustafa Yıldız, Çanakkale Onsekiz Mart University Department of Chemistry, Faculty of Science and Arts 17100 Çanakkale Turkey
Hüseyin Ünver, Ankara University Department of Physics, Faculty of Science 06100 Tandoğan, Ankara Turkey
Diğdem Erdener, Çanakkale Onsekiz Mart University Department of Chemistry, Faculty of Science and Arts 17100 Çanakkale Turkey
Nazan Ocak İskeleli, Ondokuz Mayıs University Department of Physics, Faculty of Science and Arts 55139 Kurupelit, Samsun Turkey
Synthesis of 2- (2, 4-dimethyl pyrrolyl) benzothiazole by chemical means and molecular structure by X-ray crystallographic
techniques is reported. The compound crystallizes in the orthorhombic crystal system with space group Pbca and unit cell parameters:
a = 12.161(9), b = 0.787(1), c = 16.792(2) Ǻ, V = 2202.8(4) Ǻ3 and Z = 8. The final reliability index is 0.073 for 7,959 observed reflections. The benzothiazole and pyrrole rings exist in planar
conformations. The dihedral angle between the least-squares planes of both these moieties is 13.31°. There exists an isolated
C4–H4···N1 intermolecular interaction, besides two C–H···S and C–H···N intermolecular interactions. The presence of C–H···S
and C–H···N intramolecular interactions make the present molecule look like a virtual two-six-membered and three-five-membered
ring structure.
Graphical Abstract
Synthesis of 2- (2, 4-dimethyl pyrrolyl) benzothiazole by chemical means and molecular structure by X-ray crystallographic
techniques is reported. The compound crystallizes in the orthorhombic crystal system with space group Pbca and unit cell parameters:
a = 12.161(9), b = 0.787(1), c = 16.792(2) Ǻ, V = 2202.8(4) Ǻ3 and Z = 8. The final reliability index is 0.073 for 7,959 observed reflections. The benzothiazole and pyrrole rings exist in planar
conformations. The dihedral angle between the least-squares planes of both these moieties is 13.31°. There exists an isolated
C4–H4···N1 intermolecular interaction, besides two C–H···S and C–H···N intermolecular interactions. The presence of C–H···S
and C–H···N intramolecular interactions make the present molecule look like a virtual two-six-membered and three-five-membered
ring structure.
Chemical structure of 2-(2, 4-dimethyl pyrrolyl) benzothiazole
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9734-6
Authors
Rajnikant, University of Jammu X-ray Crystallography Laboratory, Department of Physics Jammu Tawi 180006 India
Sabeta Kohli, University of Jammu X-ray Crystallography Laboratory, Department of Physics Jammu Tawi 180006 India
M. B. Deshmukh, Shivaji University Department of Chemistry Kolhapur 416004 India
Kamni, Shri Mata Vaishno Devi University College of Sciences Udhampur Jammu and Kashmir 182301 India
The titled new functionalized ligand of type 2-[(phenyl)-(3,5-dimethyl-pyrazol-1-yl)-methyl]-malonic acid diethyl ester (4) is prepared in good yield through condensation of 3,5-dimethyl-pyrazole, with 2-arylidene-malonic acid diethyl esters 3. The structure of 4 was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. The title compound (4) crystallizes in the monoclinic space group P21/a, with a = 7.9253 (2), b = 17.1299 (5), c = 13.4522 (4) Å, β = 90.220 (2)°, V = 1,826.25 (9) Å3, Z = 4 and with Rint = 0.021. The molecular conformation shows two possible pockets ready to coordinate two metal atoms. The crystal structure
of (4) is stabilized by inter-molecular C–H⋯O and C–H⋯N hydrogen bonding.
Graphical Abstract
[Structure of 2-[(phenyl)-(3,5-dimethyl-pyrazol-1-yl)-methyl]-malonic acid diethyl ester. I. Meskini, L. Toupet,* M. Daoudi,
A. Kerbal, M. Akkurt,* Z. H. Chohan and T. Ben Hadda* The molecular conformation shows two possible pockets ready to coordinate
two metal atoms. The crystal structure of (4) is stabilized by inter-molecular C–H⋯O and C–H⋯N hydrogen bonding interactions] -->
.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9743-5
Authors
I. Meskini, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
L. Toupet, Université de Rennes 1 Institut de Physique—IPR—UMR CNRS 6251 Rennes France
M. Daoudi, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
A. Kerbal, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
M. Akkurt, Erciyes University Department of Physics, F.A.S 38039 Kayseri Turkey
Z. H. Chohan, Bahauddin Zakariya University Department of Chemistry Multan Pakistan
T. Ben Hadda, Université Mohammed Premir Laboratoire de Chimie des Matériaux 60000 Oujda Morocco
The structure of the previously reported (py)3ZnFe(CO)4 (py = pyridine) has been determined, confirming the monomeric nature of this species. The complex has average Zn–N and Zn–Fe
bond lengths of 2.0970(7) and 2.4017(3) Å, and features a coordination geometry about Fe which is intermediate between trigonal
bipyramidal and face monocapped tetrahedral. The space group is P21/c, with a = 8.22080(10) Å, b = 16.1668(3) Å, c = 15.4669(3) Å, β = 102.5869(11)°, V = 2006.21(6) Å3, Dcalc. = 1.558 g/cm3 at 150(1) K. A monomeric cadmium analogue, (pyridine)(neocuproin)CdFe(CO)4, has also been synthesized, and found to possess a similar geometry, with average Cd–N and Cd–Fe bond lengths of 2.352(2)
and 2.5380(5) Å. The space group is
P
1
with a = 10.8900(2) Å, b = 11.3042(3) Å, c = 15.5488(4) Å, α = 85.1251(10)°, β = 84.3468(14)°, γ = 72.0377(15)°, V = 1808.93(7) Å3, Dcalc. = 1.478 g/cm3 at 150(1) K.
Graphical Abstract
The structures of the monomeric (py)3ZnFe(CO)4 and (py)(neocuproin)CdFe(CO)4 complexes have been determined, and suggest the use of significantly greater s character in the main group elements’ bonds
with iron as opposed to nitrogen.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9736-4
Authors
Brian E. Zaugg, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
Torsten Kolb, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
Atta M. Arif, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
Richard D. Ernst, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
The reactions of imines of the formula (C6H5)CH=NR (R = C6H5, i-C3H7) with Ti(C5H5)(2,4-C7H11)(PMe3) (C7H11 = dimethylpentadienyl) lead to expulsion of the PMe3 and coupling between the imine’s carbon atom and a single terminus of the 2,4-C7H11 ligand, resulting in C5H5, “diene,” and π-amide coordination in the 16 electron products. Examination of the Ti–C and C–C bonding parameters for the
“diene” ligands reveals that they may be more appropriately regarded as enediyl ligands, leading to a formal +4 oxidation
state for titanium. Both complexes crystallize in the triclinic space group
P
1
. For the R = C6H5 coupling product, a = 10.4590(2) Å, b = 11.6407(2) Å, c = 17.3729(3) Å, α = 74.7610(7)°, β = 79.8600(6)°, γ = 82.2895(11)°, V = 2000.28(6) Å3, Dcalc = 1.293 g/cm3 at 150(1) K. For the R = i-C3H7 coupling product, a = 8.1039(2) Å, b = 9.4115(2) Å, c = 13.0116(4) Å, α = 88.9906(18)°, β = 73.2780(15)°, γ = 83.3088(16)°, V = 943.82(4) Å3, Dcalc = 1.250 g/cm3 at 150(1) K.
Graphical Abstract
Structural studies of the coupling products between imines and the Ti(C5H5)(2,4-C7H11) (C7H11 = dimethylpentadienyl) fragment reveal significant shortening of the Ti–N bond when a more electron donating substituent
is present on the nitrogen center.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9737-3
Authors
Benjamin G. Harvey, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
Atta M. Arif, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
Richard D. Ernst, University of Utah Department of Chemistry 315 South 1400 East, Room 2020 Salt Lake City UT 84112-0850 USA
In 3,6-di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine, C16H12Cl2N2S, which crystallizes in the triclinic space group, P-1, with a = 8.4012(13) Å, b = 9.2087(15) Å, c = 10.4974(17) Å, α = 69.835(3)°,
β = 77.091(4)°, γ = 81.820(4)°, V = 741.2(2) Å3 and Z = 2, the seven-membered ring adopts a distorted boat conformation. The structure was solved by direct methods and refined
by full-matrix least squares based on F2 with weight w = 1/[σ2(
\textF\texto2
) + (0.0018P)2 + 1.5600P] where P = (
\textF\texto2
+
2 \textF\textc2
)/3. The new dnorm Hirshfeld surface and the breakdown of fingerprint plots were used for visualizing and exploring of title compound for quantifying
intermolecular interactions in crystal lattice.
Graphical Abstract
Crystal structure and Hirshfeld surface analysis of 3,6-di(p-chlorophenyl)-2,7-dihydro-1,4,5-thiadiazepine have been reported.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9730-x
Authors
Mehdi Bakavoli, Ferdowsi University Department of Chemistry P.O. Box 91779 Mashhad Iran
Mohammad Rahimizadeh, Ferdowsi University Department of Chemistry P.O. Box 91779 Mashhad Iran
Babak Feizyzadeh, Ferdowsi University Department of Chemistry P.O. Box 91779 Mashhad Iran
Amir Aghaei Kaju, Khorasan Science & Technology Park Department of Chemistry P.O. Box 91735-139 Mashhad Iran
Reza Takjoo, Ferdowsi University Department of Chemistry P.O. Box 91779 Mashhad Iran
The crystal structure of methyl 1,4-di[(E)-2-(p-tolyl)-1-diazenyl]piperazine (4) has been determined by single crystal X-ray diffraction analysis. The bis-triazene (4) adopts a normal chair conformation in the piperazine ring, with puckering parameters : φ2 = −29(5)°, QT = 0.534(2) Å and θ2 = 177.0(2)°. The crystal structure of 4 is compared with the structure of the triazene (2a) and the closely related bis-triazenes (3 and 5a). The piperazine ring of 2a and 4 adopt a typical chair conformation, whereas the piperazine ring of 3 adopts an unusual pseudo-boat conformation. Crystal data: 4 C18H22N6, triclinic, space group
P
1
, a = 6.8925(2) Å, b = 7.8574(3) Å, c = 16.8856(8) Å, α = 103.103(2)°, β = 90.528(2)°, γ = 101.776(2)° and V = 870.44 (6) Å3, for Z = 2.
Graphical Abstract
The crystal structure of 1,4-di[(E)-2-(p-tolyl)-1-diazenyl]piperazine has been determined by single crystal X-ray diffraction analysis
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9740-8
Authors
Vanessa Renee Little, Saint Mary’s University Department of Chemistry Halifax NS B3H 3C3 Canada
Valerio Bertolasi, Universita’ di Ferrara Dipartimento di Chimica and Centro di Strutturistica Diffrattometrica Via L. Borsari, 46 44100 Ferrara Italy
Keith Vaughan, Saint Mary’s University Department of Chemistry Halifax NS B3H 3C3 Canada
The title complex triaqua (3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde-3-methylisothiosemicarbazone-k3,O3,N7,N10)Ni(II) nitrate ([Ni(PLITSC)(H2O)3](NO3)2, 1) represents the second transition metal complex incorporating an isothiosemicarbazide-pyridoxal based Schiff base that has
been crystallographically characterized. Complex 1 crystallizes in a P21/n space group, with lattice constants: a = 11.2254(1) Å, b = 12.9941(2) Å, c = 12.8663(2), β = 96,7713(5)°, V = 1863.64(4) Å3, Z = 4, F(000) = 1016, R1 = 0.0681, wR2 = 0.1201. The central Ni(II) cation is found in a six-coordinate octahedral geometry formed by the tridentate Schiff base
ligand PLITSC and three water molecules. The identity of 1 was further confirmed by elemental analysis, IR spectra, and conductometric and magnetochemical measurements.
Index Abstract
The coordination sphere of the Ni(II) cation in the green, paramagnetic complex [Ni(C10H14N4O2S1)(H2O)3](NO3)2 (1, Fig. 1), which crystallizes in P21/n space group, consists of three water molecules and a single tridentate ligand (Schiff base)
obtained from isothiosemicarbazide and pyridoxal (pyridoxal is 3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde)
moieties.
Content Type Journal Article
Category REVIEW PAPER
DOI 10.1007/s10870-010-9746-2
Authors
Violeta Jevtovic, Prirodno-matematicki fakultet Departman za hemiju Trg Dositeja Obradovica 3 21000 Novi Sad Serbia
Dragoslav Vidovic, University of Oxford Department of Chemistry Mansfield Road Oxford OX1 3TA UK
A one-dimensional chain compound was formed by copper (II) hexafluoroacetylacetonate (hfac) and nitroxide radical 2-(4-pyridyl)-4,4,5,5-tetramethyl-imidazoline-1-oxyl-oxide
(NITpPy). The product was structurally characterized by single crystal X-ray diffraction. [Cu2(hfac)4NITpPy]n crystallizes in the monoclinic C2/c space group with a = 19.70(2), b = 16.834(19), c = 15.274(18) Å, β = 119.073, V = 4427(9) Å3, Z = 4, R = 0.0699 wR2 (all data) = 0.1752. In the compound, two different Cu(hfac)2 units are bridged by NITpPy. The nitrogen atom of pyridine ring is coordinated with Cu(II) ion to afford a three-spin complex.
Cu(II) ions of Cu(hfac)2 and the oxygen atoms of nitronyl nitroxide formed weak coordination bonds with the bond length 2.495(8) Å.
Graphical Abstract
A one-dimensional chain compound [Cu2(hfac)4NITpPy]n was formed by copper (II) hexafluoroacetylacetonate (hfac) and nitroxide radical 2-(4-pyridyl)-4,4,5,5-tetramethyl-imidazoline-1-oxyl-oxide
(NITpPy). In the compound, two different Cu(hfac)2 units are bridged by NITpPy forming a 1D zigzag chain with the weak coordination bond Cu–O bond length 2.495(8) Å.
Content Type Journal Article
Category COMMUNICATION
DOI 10.1007/s10870-010-9731-9
Authors
Kun-Miao Wang, Yunnan University Key Laboratory of Medicinal Chemistry for Natural Resource, Department of Chemistry Education Ministry Kunming 650091 Yunnan China
Lin Du, Yunnan University Key Laboratory of Medicinal Chemistry for Natural Resource, Department of Chemistry Education Ministry Kunming 650091 Yunnan China
Rui-Bing Fang, Yunnan University Key Laboratory of Medicinal Chemistry for Natural Resource, Department of Chemistry Education Ministry Kunming 650091 Yunnan China
Qi-Hua Zhao, Yunnan University Key Laboratory of Medicinal Chemistry for Natural Resource, Department of Chemistry Education Ministry Kunming 650091 Yunnan China
Shao-Ming Fang, Qiang Zhang, Min Hu, Bo Xiao, Li-Ming Zhou, Guang-Hui Sun, Li-Jun Gao, Miao Du, Chun-Sen Liu
(Paper from CrystEngComm)
Shao-Ming Fang, CrystEngComm, 2010, DOI: 10.1039/c002030n
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Yonghong Ni, Jingsong Zhu, Li Zhang, Jianming Hong
(Paper from CrystEngComm)
Yonghong Ni, CrystEngComm, 2010, DOI: 10.1039/b923857n
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Jian Zhu, Shaohua Wang, Zhenfeng Bian, Songhai Xie, Chenling Cai, Jinguo Wang, Huagui Yang, Hexing Li
(Paper from CrystEngComm)
Jian Zhu, CrystEngComm, 2010, DOI: 10.1039/c000128g
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Davide Barreca, Alberto Gasparotto, Oleg I. Lebedev, Chiara Maccato, Andrea Pozza, Eugenio Tondello, Stuart Turner, Gustaaf Van Tendeloo
(Paper from CrystEngComm)
Davide Barreca, CrystEngComm, 2010, DOI: 10.1039/b926368n
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Liangliang Huang, Tianyou Song, Lirong Zhang, Yanli Chen, Jinhua Jiang, Jianing Xu, Li Wang
(Paper from CrystEngComm)
Liangliang Huang, CrystEngComm, 2010, DOI: 10.1039/b926096j
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Somaye Khanjani, Ali Morsali, Pascal Retailleau
(Paper from CrystEngComm)
Somaye Khanjani, CrystEngComm, 2010, DOI: 10.1039/b918746d
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Sehyun Jeong, Jungwook Choi, Mira Park, Minhak Oh, Dohyun Moon, Myoung Soo Lah
(Paper from CrystEngComm)
Sehyun Jeong, CrystEngComm, 2010, DOI: 10.1039/b927590h
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Lei Chen, Guang-Juan Xu, Kui-Zhan Shao, Ya-Hui Zhao, Guang-Sheng Yang, Ya-Qian Lan, Xin-Long Wang, Hong-Bin Xu, Zhong-Min Su
(Paper from CrystEngComm)
Lei Chen, CrystEngComm, 2010, DOI: 10.1039/b918647f
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Lingling Xu, Zeming Li, Qinghai Cai, Hongxia Wang, Hong Gao, Wei Lv, Jia Liu
(Paper from CrystEngComm)
Lingling Xu, CrystEngComm, 2010, DOI: 10.1039/b924097g
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Deny Sentosa, Tang Xiaohong, Chua Soo Jin
(Paper from CrystEngComm)
Deny Sentosa, CrystEngComm, 2010, DOI: 10.1039/b911491b
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Li Li, Chun-yan Liu
(Paper from CrystEngComm)
Li Li, CrystEngComm, 2010, DOI: 10.1039/b924170a
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Weiming Xiao, Chao Chen, Shengjun Deng, Xuejin Mao, Bin Sun, Ning Zhang
(Communication from CrystEngComm)
Weiming Xiao, CrystEngComm, 2010, DOI: 10.1039/b922188c
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Sushil Jha, Jon D. Silversides, Ross W. Boyle, Stephen J. Archibald
(Paper from CrystEngComm)
Sushil Jha, CrystEngComm, 2010, DOI: 10.1039/b924683e
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Stephane A. Baudron
(Highlight from CrystEngComm)
Stephane A. Baudron, CrystEngComm, 2010, DOI: 10.1039/c001020k
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Zhao-Yang Li, Jing-Wei Dai, Shan-Tang Yue, Ying-Liang Liu
(Communication from CrystEngComm)
Zhao-Yang Li, CrystEngComm, 2010, DOI: 10.1039/c000058b
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Sivashangari Gnanasambandam, Raj Rajagopalan
(Paper from CrystEngComm)
Sivashangari Gnanasambandam, CrystEngComm, 2010, DOI: 10.1039/b922780f
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The content of this RSS Feed (c) The Royal Society of Chemistry
Crystals of the complex [Ru(C5Me5)(η6-1,3-(Me2NCH2)2C6H4)](BF4) have been examined over the temperature range 150–300 K via X-ray diffraction measurements. This study shows that the Ru
complex is a two-phase system in this T-range and the solid–solid transition is reversible. At 150 K, phase II (P21/c, Z′ = 4) is ordered and non-merohedrally twinned, a = 16.4396 (9) Å, b = 17.3226 (4) Å, c = 32.1874 (11) Å, β = 91.375 (2)°. At 295 K, phase I (Pbca, Z′ = 1) is disordered, a = 8.5071 (3) Å, b = 17.1567 (3) Å, c = 32.8250 (8) Å. The relationship between the two phases is obvious because the packing remains similar in the two phases.
The greatest structural changes between the two phases are found in the rows of adjacent cations [Ru(C5Me5)(η6-1,3-(Me2NCH2)2C6H4)]+ packed along the a direction. These rows are ordered in phase II but are disordered in phase I. The phase transition is first order. Significant
changes in thermal motion for the cations are considered as being the driving force for the occurrence of this phase transition.
Graphical Abstract
The X-ray diffraction study showed that the complex [Ru(C5Me5)(η6-1,3-(Me2NCH2)2C6H4)](BF4) is a two-phase system between 150 and 300 K.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9732-8
Authors
Maxime A. Siegler, Utrecht University Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Sylvestre Bonnet, Utrecht University Organic Synthesis and Catalysis, Debye Institute for Nanomaterials Science, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Antoine M. M. Schreurs, Utrecht University Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Robertus J. M. Klein Gebbink, Utrecht University Organic Synthesis and Catalysis, Debye Institute for Nanomaterials Science, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Gerard van Koten, Utrecht University Organic Synthesis and Catalysis, Debye Institute for Nanomaterials Science, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Anthony L. Spek, Utrecht University Crystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Faculty of Science Padualaan 8 3584 CH Utrecht The Netherlands
Hao Jiang, Junqing Hu, Chunzhong Li, Feng Gu, Jan Ma
(Communication from CrystEngComm)
Hao Jiang, CrystEngComm, 2010, DOI: 10.1039/b927097c
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The content of this RSS Feed (c) The Royal Society of Chemistry
Edwin C. Constable, Guoqi Zhang, Eugenio Coronado, Catherine E. Housecroft, Markus Neuburger
(Paper from CrystEngComm)
Edwin C. Constable, CrystEngComm, 2010, DOI: 10.1039/b926597j
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The content of this RSS Feed (c) The Royal Society of Chemistry
Edwin C. Constable, Guoqi Zhang, Catherine E. Housecroft, Markus Neuburger, Jennifer A. Zampese
(Paper from CrystEngComm)
Edwin C. Constable, CrystEngComm, 2010, DOI: 10.1039/b926598h
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The content of this RSS Feed (c) The Royal Society of Chemistry
The reaction of PdCl2 with a bulky acridine-based ligand afforded a novel PdII complex [Pd2(L)Cl4(CH3CN)](CH3CN)0.5 (1) (L= 9-[3-(2-pyridyl)pyrazol-1-yl]-acridine) exhibiting intra- and intermolecular C–H···Pd H-bonding interactions, which was characterized
by elemental analysis, IR, and single-crystal X-ray diffraction analysis (triclinic system, space group P-1, with a = 8.774(6), b = 12.742(9), c = 14.149(10) Å, α = 67.573(11), β = 72.601(11), γ = 83.674(12)°, V = 1395.4(17) Å3, and Z = 2). Complex 1 has an asymmetrical dinuclear structure, which are further assembled into a one-dimensional (1D), and then two-dimensional
(2D) network via intra- and/or inter-molecular C–H···Pd and C–H···Cl H-bonding interactions from different crystallographic directions. This
work offers a new example in which the N donor of the acridine ring coordinates to a metal ion in a supramolecular coordination
system.
Graphical Abstract
A dinuclear PdII complex exhibiting intra- and inter-molecular C–H···Pd H-bonding interactions has been successfully constructed
by using a well-designed bulky acridine-based ligand, 9-[3-(2-pyridyl)pyrazol-1-yl]-acridine. This work offers a new example
in which the N donor of the acridine ring coordinates to a metal ion in a supramolecular coordination system.
Content Type Journal Article
Category Original paper
DOI 10.1007/s10870-010-9745-3
Authors
Chun-Sen Liu, Zhengzhou University of Light Industry Henan Provincial Key Laboratory of Surface and Interface Science 450002 Zhengzhou Henan People’s Republic of China
Qiang Zhang, Zhengzhou University of Light Industry Henan Provincial Key Laboratory of Surface and Interface Science 450002 Zhengzhou Henan People’s Republic of China
The title compounds, 2′,4′-difluoro-4-[(4-methylbenzoyl)oxy]-N-[4-nitro-3-(trifluoromethyl)phenyl]-[1,1′-biphenyl]-3-carboxamide 2a and 2′,4′-difluoro-4-[(4-chlorobenzoyl)oxy]-N-[4-nitro-3-(trifluoromethyl) phenyl]-[1,1′-biphenyl]-3-carboxamide 2b, synthesized from diflunisal, a registered anti-inflammatory drug, via amidation of carboxlic acid and esterification of phenolic hydroxy group, were confirmed by single- crystal X-ray diffraction
showing their packing are stabilized by intermolecular hydrogen bonds
.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9728-4
Authors
Guang-xiang Zhong, Zhejiang University of Technology College of Pharmaceutical Science Hangzhou 310032 People’s Republic of China
Hong-dan Hu, Zhejiang University of Technology College of Pharmaceutical Science Hangzhou 310032 People’s Republic of China
Chun-nian Xia, Zhejiang University of Technology College of Pharmaceutical Science Hangzhou 310032 People’s Republic of China
Jian-song Jiang, Zhejiang University of Technology College of Pharmaceutical Science Hangzhou 310032 People’s Republic of China
Ting-ting Chen, Zhejiang University of Technology College of Pharmaceutical Science Hangzhou 310032 People’s Republic of China
The titled new functionalized N,O,O-ligand of type diethyl[(4-chlorophenyl)(dibenzylamino)methyl]propanedioate (4) is prepared in good yield through condensation of dibenzylamine, with 2-arylidene-malonic acid diethyl esters 3. The structure of 4 was determined by spectral (IR, 1H NMR), elemental analyses and X-ray diffraction data. The molecular conformation shows two possible pockets ready to coordinate
two metal atoms.
Graphical Abstract
The structure of compound was determined by spectral (IR, 1H NMR), elemental analyses and X-ray diffraction data. The molecular conformation shows two possible pockets ready to coordinate
two metal atoms.
Content Type Journal Article
Category Communication
DOI 10.1007/s10870-010-9742-6
Authors
I. Meskini, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
L. Toupet, Institut de Physique - IPR - UMR CNRS 6251, Université de Rennes 1 Rennes France
M. Akkurt, Erciyes University Department of Physics, Faculty of Arts and Sciences 38039 Kayseri Turkey
M. Daoudi, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
A. Kerbal, Université Sidi Mohammed Ben Abdellah Laboratoire de Chimie Organique Fès Morocco
Z. H. Chohan, Bahauddin Zakariya University Department of Chemistry Multan 60800 Pakistan
T. Ben Hadda, Université Med. 1ier Laboratoire de Chimie des Matériaux Oujda Morocco
A new Co(II) complex 2 with ligand 4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl) butane-1,3-dione 1 and pyridine are prepared and crystallized from an acetone solution. The obtained red and transparent crystal conforms to
the empirical formula of Co(C15H10O3F3)2·(C5H5N)2. It crystallizes in monoclinic, space group C2/c with a = 23.3152(14), b = 12.0225(7), c = 15.3950(10) Å, β = 124.1360(10)°, V = 3571.8(4) Å3, Z = 4, C40H30CoF6N2O6, Mr = 807.59, F(000) = 1652, Dc = 1.502 g/cm3, μ = 0.564 mm−1, the final R = 0.0466 and wR = 0.1043 for 3901 observed reflections with I > 2σ(I). X-ray structural analysis revealed that the Co(II) atom is coordinated by two oxygen atoms of 1,3-dione ligands
1 and two nitrogen atoms of pyridines, forming a distorted octahedron coordination geometry.
Graphical Abstract
A new cobalt complex 2 bis(pyridine)bis(4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl)butane-1,3-dione) Cobalt(II), Co(C15H10O3F3)2·(C5H5N)2, has been synthesized and characterized by X-ray structure determination. In the complex, the Co(II) atom is coordinated
by four oxygen atoms of the β-diketonate ligands and two nitrogen atoms of pyridines, forming a distorted octahedron coordination geometry.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9739-1
Authors
Dun-Jia Wang, Hubei Normal University Department of Chemistry and Environmental Engineering Huangshi 435002 China
Ling Fan, Hubei Normal University Department of Chemistry and Environmental Engineering Huangshi 435002 China
Chun-Yang Zheng, Hubei Normal University Department of Chemistry and Environmental Engineering Huangshi 435002 China
The title compound {6-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-oxo-1,3-benzothiazol-3(2H)-yl}acetic acid was prepared and characterized by elemental analyses, FT-IR, 1H NMR spectroscopy, X-ray diffraction. A quantum-chemical calculation was performed using the CNDO method. In the title compound,
C18H11ClN2O3S2, the crystal structure is stabilized by intermolecular hydrogen bonds (C–H···O=C) to form centrosymmetric
R22
(16) dimers and the C–H···O, O–H···N, and C–H···N interactions generating the graph set motifs
R22
(9) and
R22
(22).
Index Abstract
Synthetic route of title compound
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9744-4
Authors
Abdullah Aydın, Kastamonu University Department of Science Education, Faculty of Education 37200 Kastamonu Turkey
Mehmet Akkurt, Erciyes University Department of Physics, Faculty of Arts and Sciences 38039 Kayseri Turkey
Leyla Uzun, Gazi University Department of Pharmaceutical Chemistry, Faculty of Pharmacy 06330 Ankara Turkey
Leyla Yıldırım, Hacettepe University Department of Physics Engineering, Faculty of Engineering 06532 Ankara Turkey
Tijen Önkol, Gazi University Department of Pharmaceutical Chemistry, Faculty of Pharmacy 06330 Ankara Turkey
The metallacrown complex MnII(OAc)2[15-MCMnIII(N)shi-5](Im)3(EtOH)3 has been synthesized and characterized by single-crystal X-ray diffraction and infrared spectroscopy. The compound crystallizes
in the monoclinic space group P21/c with a = 24.3326(15) Å, b = 24.0354(15) Å, c = 27.0531(17) Å, α = 90.00°, β = 100.3883(11)°, γ = 90.00°, V = 15562.5(17) Å3, Z = 4, and Z′ = 2. Four of the five manganese(III) ions of the metallacrown ring adopt a distorted octahedral coordination geometry, and
the fifth manganese(III) ion is five coordinate and exhibits a distorted square pyramidal environment. The configuration of
the manganese(III) ions about the ring follows a pattern of ΔΛΔPP, with P representing planar. In addition, the imidazole
units are bound to three separate ring manganese(III) ions, and the imidazole units are directed to the outside of the molecule.
A manganese(II) ion is encapsulated in the central core of the molecule, and the central ion is seven coordinate with a face-capped
trigonal prismatic geometry.
Index Abstract
The metallacrown complex MnII(OAc)2[15-MCMnIII(N)shi-5](Im)3(EtOH)3 was synthesized and characterized by FT-IR and single-crystal X-ray diffraction.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9735-5
Authors
Brian Emerich, Shippensburg University Department of Chemistry 1871 Old Main Dr. Shippensburg PA 17257 USA
Matthew Smith, Shippensburg University Department of Chemistry 1871 Old Main Dr. Shippensburg PA 17257 USA
Matthias Zeller, Youngstown State University Department of Chemistry One University Plaza Youngstown OH 44555 USA
Curtis M. Zaleski, Shippensburg University Department of Chemistry 1871 Old Main Dr. Shippensburg PA 17257 USA
Similar square planar complexes in the literature were prepared with ONS type N-(2-mercaptophenyl) salicylaldimine and Ni (II). The fourth coordination alongside the tridentate organic ligand was provided
by the amine group. The complexes prepared were characterized with Elemental Analyses, IR Spectroscopy and Thermal Analyses.
The molecular structures both of the complexes were also determined with X-ray diffraction. The Ni (II) complex was observed
to have a highly distorted square planar structure. The temperature range where the nitrogen containing tridentates ligand
left the structure and the corresponding heat changes were compared with those in the literature. The residue after thermal
decomposition above 650 °C was found to be NiO.
Graphical Abstract
Similar square planar complexes in the literature were prepared with ONS type N-(2-mercaptophenyl) salicylaldimine and Ni (II). The fourth coordination alongside the tridentate organic ligand was provided
by the amine group. The complexes prepared were characterized with Elemental Analyses, IR Spectroscopy and Thermal Analyses.
The molecular structures both of the complexes were also determined with X-ray diffraction. The Ni (II) complex was observed
to have a highly distorted square planar structure. The temperature range where the nitrogen containing tridentates ligand
left the structure and the corresponding heat changes were compared with those in the literature. The residue after thermal
decomposition above 650 °C was found to be NiO.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9738-2
Authors
Sefa Durmuş, University of Abant İzzet Baysal Faculty of Education 14280 Gölköy Bolu Turkey
Cengiz Arıcı, University of Hacettepe Department of Engineering Physics 06800 Ankara Turkey
Ertan Şahin, University of Atatürk Department of Chemistry 25240 Erzurum Turkey
Ümit Ergun, University of Ankara Department of Chemistry 06100 Ankara Turkey
Orhan Atakol, University of Ankara Department of Chemistry 06100 Ankara Turkey
The optically pure 3-hydroxy-3′,4′-methylenedioxy flavone-6-carboxylic acid was obtained through the chalcone route. The structure
of 3-hydroxy-3′,4′-methylenedioxy flavone-6-carboxylic acid was first elucidated by single crystal X-ray analysis: triclinic,
space group, triclinic (P-1) with a = 8.1379(13) Å, b = 8.9831(14) Å, c = 13.198(2) Å, α = 88.413(2)°, β = 74.908(2)°, γ = 72.987(2)°. V = 889.5(2) Å3, Z = 2. The structure was solved by direct methods and refined to a final R = 0.0413 for 1630 reflections with I > 2σ(I). The crystal structure is stabilized by O–H···O and C–H···O hydrogen bondings and π–π stacking interactions.
Index Abstract
The titled compound, 3-hydroxy-3′,4′-methylenedioxy flavone-6-carboxylic acid dimethylformamide solvate, was linked to one-dimensional
molecular ribbons via intermolecular O–H···O and C–H···O hydrogen bondings.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9727-5
Authors
Hui-Liang Wen, Nanchang University State Key Laboratory of Food Science and Technology Nanchang 330047 People’s Republic of China
Yun-Hua Chen, Nanchang University Department of Chemistry Nanchang 330047 People’s Republic of China
Chong-Bo Liu, Nanchang Hangkong University College of Environmental and Chemical Engineering Nanchang 330063 People’s Republic of China
Dan-Dan Chen, Nanchang University Department of Chemistry Nanchang 330047 People’s Republic of China
Xiao-Bo Hu, Nanchang University State Key Laboratory of Food Science and Technology Nanchang 330047 People’s Republic of China
In the crystal structures of (2,6-lutidinium)2[CuCl4], 1 and (2,6-lutidinium)2[CuBr4], 2, the anion CuX42− is connected to eight and four surrounding cations in 1 and 2, respectively, through (N–H···X) (H2C–H···X) and (C–H···X) hydrogen bonds to form two-dimensional layers approximately normal to the crystallographic b-axis. These layers are further connected by means of offset face-to-face interactions (parallel to b-axis) to give three-dimensional structures. The hydrogen bonding (type and number) around each anion could be influenced
by the anion size, as same cation is used, allowing different cation…anion interpenetrations.
Graphical abstract
Three dimensional framework structures of tetrahalocuprate(II) complexes assembled via (N–H···X), (H2C–H···X) and (C–H···X) hydrogen bonds along with π···π stacking and X···π interactions.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9724-8
Authors
Basem Fares Ali, Al al-Bayt University Department of Chemistry Mafraq 25113 Jordan
Rawhi Al-Far, Al-Balqa Applied University Faculty of Information Technology and Science Salt Jordan
Salim F. Haddad, The University of Jordan Department of Chemistry Amman Jordan
Li-Li Liang, Jun Zhang, Shi-Bin Ren, Gen-Wu Ge, Yi-Zhi Li, Hong-Bin Du, Xiao-Zeng You
(Communication from CrystEngComm)
Li-Li Liang, CrystEngComm, 2010, DOI: 10.1039/b925903a
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Laura K. Sposato, Joseph A. Nettleman, Robert L. LaDuca
(Paper from CrystEngComm)
Laura K. Sposato, CrystEngComm, 2010, DOI: 10.1039/b926914b
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The content of this RSS Feed (c) The Royal Society of Chemistry
Andre Muller, Sara E. C. Dale, Miles A. Engbarth, Simon J. Bending, Laurence M. Peter
(Paper from CrystEngComm)
Andre Muller, CrystEngComm, 2010, DOI: 10.1039/b921713d
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The content of this RSS Feed (c) The Royal Society of Chemistry
The title compound, [Ni(L)(Phen)(H2O)]·3.75H2O, where L = (E)-2-(5-formyl-2-oxidobenzylideneamino)ethanesulfonate, was synthesized in aqueous methanol in the presence
of Ni(II), Phen and the potassium salt of 2-{[(E)-(2-hydroxy-5{[(2-sulfoethyl)imino]methyl}phenyl)methylidene]amino}-1-ethanesulfonic
acid. The complex crystallized in the space group of P-1 with a = 13.751 (2) Å, b = 14.797 (2) Å, c = 15.543 (2) Å, α = 105.86 (1)°, β = 103.51 (1)°, γ = 114.38 (1)°, and Z = 2. In [Ni(L)(Phen)(H2O)], the Ni(II) was six coordinated with two O and one N from L, two N from Phen and one O from coordinated water, forming
an octahedral geometry. There are two molecules in the asymmetric unit and concomitant differences in the Ni-ligand bond lengths.
Graphical Abstract
The complex of [Ni(L)(Phen)(H2O)]·3.75H2O was synthesized in aqueous methanol and crystallized in the space group of P-1. There are two molecules in the asymmetric unit and concomitant differences in the Ni-ligand bond lengths.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9733-7
Authors
Ju-Lan Zeng, Changsha University of Science and Technology School of Chemistry and Biological Engineering 410076 Changsha People’s Republic of China
Sai-Bo Yu, China Tobacco Hunan Industrial Corporation 410007 Changsha People’s Republic of China
Yi-Min Jiang, Guangxi Normal University School of Chemistry and Chemical Engineering 541004 Guilin People’s Republic of China
Li-Xian Sun, Changsha University of Science and Technology School of Chemistry and Biological Engineering 410076 Changsha People’s Republic of China
Zhong Cao, Changsha University of Science and Technology School of Chemistry and Biological Engineering 410076 Changsha People’s Republic of China
Dao-Wu Yang, Changsha University of Science and Technology School of Chemistry and Biological Engineering 410076 Changsha People’s Republic of China
A new Cd(II) complex [Cd(L)1.5(NO3)2]n·2nCHCl3 (1) with a semi-rigid 3,3′-bipyridyl ligand [L = N,N′-bis(3-pyridylmethyl)pyromellitic diimide], has been synthesized and structurally characterized by X-ray diffraction analysis.
It consists of one-dimensional rod and loop chains featuring the combination of Zc-(anti, cis) and Zt-(anti, trans) mode conformations for the coordinated ligands. The one-dimensional chains are assembled in parallel and non-parallel
directions into three-dimensional networks by complicated supramolecular interactions. The solid photoluminescence of 1 was also investigated at room temperature.
Graphical Abstract
The 1D rod and loop chains coordination polymer [Cd(L)1.5(NO3)2]n·2nCHCl3 (1) is obtained from the semi-rigid 3,3′-bipyridyl L ligand featuring the combination of Zc-(anti, cis) and Zt-(anti, trans) mode conformations. The one-dimensional chains are assembled in parallel and non-parallel directions into three-dimensional
networks by complicated supramolecular interactions.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9729-3
Authors
Wenli Chai, Northwest University School of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry Xi’an 710069 Shaanxi China
Xingqiang Lü, Northwest University School of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry Xi’an 710069 Shaanxi China
Weiyu Bi, Northwest University School of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry Xi’an 710069 Shaanxi China
Jirong Song, Northwest University School of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry Xi’an 710069 Shaanxi China
Beisheng Kang, Sun Yat-Sen University School of Chemistry and Chemical Engineering Guangzhou 510275 Guangdong China
The diastereoselective synthesis, NMR and X-ray structure of (S)-2-((S)-2-(N-Ts-amino)-3-methylbutanoyl)-3-(1H-indol-3-yl)-6-phenyl-3,4-dihydro-1,2,4-triazin-5(2H)-one—a potential antivirus agent are
reported. The compound crystallizes in the triclinic space group P1 with unit cell parameters: a = 5.9259(6) Å, b = 9.6370(12) Å, c = 12.9541(9) Å, α = 109.210(9)°, β = 90.804(7)°, γ = 105.074(10)° and Z = 1.
Graphical Abstract
The diastereoselective synthesis, NMR and X-ray structure of (S)-2-((S)-2-(N-Ts-Amino)-3-methylbutanoyl)-3-(1H-indol-3-yl)-6-phenyl-3,4-dihydro-1,2,4-triazin-5(2H)-one—a potential antivirus agent are
reported.
Content Type Journal Article
Category Communication
DOI 10.1007/s10870-010-9741-7
Authors
Ilya N. Egorov, Urals State Technical University Department of Organic Chemistry 19, Ul. Mira Ekaterinburg 620002 Russian Federation
Vladimir L. Rusinov, Urals State Technical University Department of Organic Chemistry 19, Ul. Mira Ekaterinburg 620002 Russian Federation
Pavel A. Slepukhin, Ural Branch of the Russian Academy of Sciences Institute of Organic Synthesis 20, Ul. S. Kovalevskaya Ekaterinburg 620219 Russian Federation
Oleg N. Chupakhin, Urals State Technical University Department of Organic Chemistry 19, Ul. Mira Ekaterinburg 620002 Russian Federation
A new complex [Fe(N-isonicotinamidosalicylaldimine)Cl2] has been synthesized by template reaction at room temperature and structurally characterized by X-ray single-crystal analysis.
The complex crystallizes in triclinic crystal system, Pī space group, a = 7.273(6) Å, b = 10.015(8) Å, c = 10.479(8) Å, α = 71.067(10)°, β = 89.964(11)°, γ = 75.528(10)°, V = 696.4(9) Å3 and Z = 2. The coordination geometry around the Fe(III) ion is a distorted trigonal bipyramid with a O2N1Cl2 donor set. In the crystal structure, N–H···Cl, C–H···O and C–H···Cl hydrogen bonds and π···π stacking interactions involving
aromatic and unclosed π-systems link the molecules to form supramolecular double layers.
Index Abstract
A new Fe(III) complex of N-isonicotinamidosalicylaldimine, an isonicotinyl hydrazone ligand, has been prepared and crystallographically
characterized.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9726-6
Authors
Jin-Xiu Wang, Tianjin University Department of Chemistry Tianjin 300072 People’s Republic of China
Xiao-Zeng Li, Tianjin University Department of Chemistry Tianjin 300072 People’s Republic of China
Li-Na Zhu, Tianjin University Department of Chemistry Tianjin 300072 People’s Republic of China
Ji-Yao Wang, Tianjin University Department of Chemistry Tianjin 300072 People’s Republic of China
Hao Qu, Tianjin University Department of Chemistry Tianjin 300072 People’s Republic of China
A Strandberg-type polyoxotungstate compound, (H2dien)2[W5O15(HPO4)2]·H2O (dien = diethylenetriamine), has been hydrothermally synthesized and characterized by single crystal X-ray diffraction,
elemental analyses and cyclic valtammetry measurements. The compound crystallizes in triclinic system, space group
P
1
with unit a = 9.1974(2) Å, b = 9.7731(2) Å, c = 18.4565(5) Å, α = 82.4540(10)°, β = 87.4230(10)°, γ = 63.3620(10) Å, V = 1469.89(6) Å3 and Z = 2. It was revealed that the Strandberg-type polyoxotungstate cluster can be considered as a ring formed by five distorted
edge- and corner-sharing WO6 octahedra, capped on both poles by a phosphate tetrahedron sharing three vertices with the ring tungsten centers. The Strandberg
clusters are connected with the organic amines through hydrogen-bonding interactions into a three-dimensional supramolecular
network.
Graphical Abstract
The Strandberg-type polyoxotungstate cluster can be considered as a ring formed by five distorted edge- and corner-sharing
WO6 octahedra, capped on both poles by a phosphate tetrahedron sharing three vertices with the ring tungsten centers.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-009-9675-0
Authors
Xue-Gong Cao, Huaqiao University Department of Applied Chemistry 362021 Quanzhou People’s Republic of China
Li-Wen He, Huaqiao University Department of Applied Chemistry 362021 Quanzhou People’s Republic of China
Bi-Zhou Lin, Huaqiao University Department of Applied Chemistry 362021 Quanzhou People’s Republic of China
Zi-Jing Xiao, Huaqiao University Department of Applied Chemistry 362021 Quanzhou People’s Republic of China
Biao Wu, Jianjun Liang, Yuxin Zhao, Minrui Li, Shaoguang Li, Yanyan Liu, Yongping Zhang, Xiao-Juan Yang
(Paper from CrystEngComm)
Biao Wu, CrystEngComm, 2010, DOI: 10.1039/b920777e
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The content of this RSS Feed (c) The Royal Society of Chemistry
The crystal structure of the 2:1 proton-transfer compound of brucine with biphenyl-4,4′-disulfonate, bis(2,3-dimethoxy-10-oxostrychnidinium) biphenyl-4,4′-disulfonate hexahydrate (1) has been determined at 173 K. Crystals are monoclinic, space group P21 with Z = 2 in a cell with a = 8.0314(2), b = 29.3062(9), c = 12.2625(3) Å, β = 101.331(2)°. The crystallographic asymmetric unit comprises two brucinium cations, a biphenyl-4,4′-disulfonate dianion and six water molecules of solvation. The brucinium cations form a variant of the common undulating and
overlapping head-to-tail sheet sub-structure. The sulfonate dianions are also linked head-to-tail by hydrogen bonds into parallel
zig-zag chains through clusters of six water molecules of which five are inter-associated, featuring conjoint cyclic eight-membered
hydrogen-bonded rings [graph sets R33(8) and R43(8)], comprising four of the water molecules and closed by sulfonate O acceptors. These chain structures occupy the cavities
between the brucinium cation sheets and are linked to them peripherally through both brucine N+–H···Osulfonate and Ocarbonyl···H–Owater to sulfonate O bridging hydrogen bonds, forming an overall three-dimensional framework structure. This structure determination
confirms the importance of water in the stabilization of certain brucine compounds which have inherent crystal instability.
Graphical Abstract
The crystal structure determination of the 2:1 proton-transfer brucinium compound, bis(2,3-dimethoxy-10-oxostrychnidinium)
biphenyl-4,4′-disulfonate hexahydrate shows the presence of two independent brucinium cations which form into semi-associated
sheet substructures. The disulfonate dianions and the associated water molecules of solvation occupy the interstitial cavities
between the brucinium substructures with which they are hydrogen-bonded, giving a three-dimensional framework structure.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9689-7
Authors
Graham Smith, Queensland University of Technology School of Physical and Chemical Sciences G.P.O. Box 2434 Brisbane QLD 4001 Australia
Urs D. Wermuth, Queensland University of Technology School of Physical and Chemical Sciences G.P.O. Box 2434 Brisbane QLD 4001 Australia
David J. Young, Griffith University School of Biomolecular and Physical Sciences Nathan QLD 4111 Australia
Jorge Becerril, Michael Bolte, M. Isabel Burguete, Jorge Escorihuela, Francisco Galindo, Santiago V. Luis
(Communication from CrystEngComm)
Jorge Becerril, CrystEngComm, 2010, DOI: 10.1039/b922172g
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry
Shaoguang Li, Biao Wu, Yongjing Hao, Yanyan Liu, Xiao-Juan Yang
(Communication from CrystEngComm)
Shaoguang Li, CrystEngComm, 2010, DOI: 10.1039/b922566h
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The content of this RSS Feed (c) The Royal Society of Chemistry
Ya Yang, Junjie Qi, Wen Guo, Qingliang Liao, Yue Zhang
(Communication from CrystEngComm)
Ya Yang, CrystEngComm, 2010, DOI: 10.1039/b927165a
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry
The novel 3-methyl-2,6-dip-toylpiperidine-4-one was acylated by 3-chloropropanoychloride and subjected for dehydrohalogenation.
The synthesized compound was characterized by spectroscopic techniques and finally confirmed by X-ray diffraction studies.
The molecule crystallizes in the monoclinic crystal class in the space group C2/c with cell parameters a = 18.538(2) Å, b = 9.9050(1) Å, c = 22.954(2) Å, β = 94.486(8)° and Z = 8. The piperidine ring adopts a twist boat conformation.
Graphical Abstract
The title compound was synthesized by acylation of 3-methyl-2,6-dip-tolylpiperidin-4-one followed by dehydrohalogenation and
recrystalisation in ethanol. The molecule crystallizes in the monoclinic crystal class in the space group C2/c with cell parameters a = 18.538(2)Å, b = 9.9050(1) Å, c = 22.954(2) Å, β = 94.486(8)° and Z = 8. The heterocyclic ring adopts a twisted boat conformation.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9722-x
Authors
B. N. Lakshminarayana, University of Mysore Department of Studies in Physics Manasagangotri Mysore 570 006 India
C. R. Gnanendra, University of Mysore Department of Studies in Chemistry Mysore 570 006 India
T. N. Mahadeva Prasad, University of Mysore Department of Studies in Physics Manasagangotri Mysore 570 006 India
M. A. Sridhar, University of Mysore Department of Studies in Physics Manasagangotri Mysore 570 006 India
Nagaraja Naik, University of Mysore Department of Studies in Chemistry Mysore 570 006 India
D. Chenne Gowda, University of Mysore Department of Studies in Chemistry Mysore 570 006 India
J. Shashidhara Prasad, University of Mysore Department of Studies in Physics Manasagangotri Mysore 570 006 India
Abstract The crystal structure of trans-[Cr(en)2Br2]ClO4 (en = 1,2-ethanediamine) has been determined by a single-crystal X-ray diffraction study at 150 K. The complex crystallizes
in the space group
P
1
of the triclinic system with two mononuclear formula units in a cell of dimensions a = 6.853(4), b = 8.109(5), c = 12.475(8) Å, α = 81.006(10)°, β = 77.005(10)° and γ = 74.981(10)°. The Cr atom is in a slightly distorted octahedral environment, coordinated by four nitrogen
atoms of two en ligands and two bromine atoms in trans axial positions. The mean Cr–N(en) and Cr–Br bond lengths are 2.079(3) and 2.4743(10)Å, respectively. The five-membered rings
are in stable gauche conformations with N1–Cr1–N2 and N3–Cr2–N4 angles of 82.81(11)° and 83.67(11)°, respectively. The crystal packing is stabilized
by a network of N–H···O and N–H···Br hydrogen bonds. The infrared and electronic absorption spectra are consistent with the
results of X-ray crystallography.
Graphical Abstract The spectroscopic properties of the title complex are in good agreement with the result of X-ray crystallography, which shows
that the chromium atom is in an octahedral environment, coordinated by two bidentate 1,2-ethanediamine ligands and two bromine
atoms in trans positions.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9698-6
Authors
Jong-Ha Choi, Andong National University Department of Chemistry Andong 760-749 Korea
William Clegg, Newcastle University School of Chemistry Newcastle upon Tyne NE1 7RU UK
Ross W. Harrington, Newcastle University School of Chemistry Newcastle upon Tyne NE1 7RU UK
Sang Hak Lee, Kyungpook National University Department of Chemistry Daegu 702-701 Korea
Abstract A new crystal of 4,5-bis(cyclohexanecarbonylthio)-1,3-dithiolane-2-thione has been prepared at room temperature and characterized
by elemental analysis, UV–Vis–NIR absorption spectrum and X-ray single crystal determination. The complex crystallized in
triclinic space group P-1 with unit cell dimensions a = 5.37370(10) Å, b = 12.8618(2) Å, c = 15.2481(2) Å, α = 74.8530(10)°, β = 80.6000(10)°, γ = 85.9550(10)°, V = 1003.18(3) Å3, Z = 2, Dx = 1.3861(1) g cm−3. The X-ray structure determination revealed that the crystal is centered-symmetrical and the molecules form dimers with a
long intermolecular S···S interaction in the crystal.
Graphical Abstract A new crystal of 4,5-bis(cyclohexanecarbonylthio)-1,3-dithiolane-2-thione with triclinic space group P − 1 [unit cell dimensions a = 5.37370(10) Å, b = 12.8618(2) Å, c = 15.2481(2) Å, α = 74.8530(10)º,β = 80.6000(10)º, γ = 85.9550(10)º, V = 1003.18(3) Å3, Z = 2, Dx = 1.3861(1) g·cm−3] has been prepared and characterized by elemental analysis, UV–Vis–NIR absorption spectrum and X-ray single crystal determination.
Content Type Journal Article
Category Original paper
DOI 10.1007/s10870-010-9685-y
Authors
Yan Ling Wang, China University of Petroleum (East China) School of Petroleum Engineering 266555 Qingdao People’s Republic of China
Mei Li, Material Science and Engineering of Shandong Institute of Light Industry 250353 Jinan People’s Republic of China
Jun Yao, China University of Petroleum (East China) School of Petroleum Engineering 266555 Qingdao People’s Republic of China
Ye Fei Wang, China University of Petroleum (East China) School of Petroleum Engineering 266555 Qingdao People’s Republic of China
Jing Jing Zheng, China University of Petroleum (East China) School of Petroleum Engineering 266555 Qingdao People’s Republic of China
Li Ma, China University of Petroleum (East China) School of Petroleum Engineering 266555 Qingdao People’s Republic of China
Abstract The synthesis and crystal structure of the 1:1 complex o-Me2TTF-TCNB is reported. The complex crystallizes in the triclinic space group P-1 with a = 6.920(1) Å, b = 7.928(2) Å, c = 17.453(4) Å, α = 100.53(3)°, β = 99.66(3)°, and γ = 97.32(3)°. The bond length of the central C=C bond in o-Me2TTF is 1.342(2) Å, indicating a neutral state for the o-Me2TTF donor.
Graphical Abstract The X-ray crystallographic structure of the complex o-Me2TTF-TCNB has been determined. Corresponding interatomic interactions, bond distances and its synthetic preparation are discussed.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9688-8
Authors
Eric W. Reinheimer, Texas A & M University Department of Chemistry College Station TX 77842-3012 USA
Hanhua Zhao, Texas A & M University Department of Chemistry College Station TX 77842-3012 USA
Kim R. Dunbar, Texas A & M University Department of Chemistry College Station TX 77842-3012 USA
Abstract Two coordination compounds copper(II) with tetrafluoridoborate as the anion and [1,2,4]triazolo[1,5-a]pyrimidine (abbreviated
as tp) as the ligand are presented, together with their crystal structure and spectroscopic properties. A light blue compound
[Cu(tp)4(H2O)2](BF4)2(CH3OH) (1) with a tetragonal chromophore and a dark blue compound [Cu(tp)5](BF4)2(CH3OH) (2) are formed from the same batch. Compound (2) has a quite unusual geometry for Cu(II) with just 5 tp ligands, homoleptically coordinated to the metal ion. Both compounds
show interesting hydrogen-bond interactions in the solid state, where coordinated water is intramolecularly bound to non-coordinated
N atoms of tp (in 1), and methanol is attached to the anion (in 2).
Graphical Abstract Cu(II) coordination compounds with the [1,2,4]triazolo[1,5-a]pyrimidine ligand are reported, including, the [Cu(tp)5] cation with for Cu(II) just 5 tp ligands, homoleptically coordinated to the metal ion.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9713-y
Authors
Eelke D. van den Bos, Leiden University Leiden Institute of Chemistry P.O. Box 9502 2300 RA Leiden The Netherlands
Ilpo Mutikainen, University of Helsinki Laboratory of Inorganic Chemistry, Department of Chemistry (A.I. Virtasen aukio 1) P.O. Box 55 00014 Helsinki Finland
Urho Turpeinen, University of Helsinki Laboratory of Inorganic Chemistry, Department of Chemistry (A.I. Virtasen aukio 1) P.O. Box 55 00014 Helsinki Finland
Gerard A. van Albada, Leiden University Leiden Institute of Chemistry P.O. Box 9502 2300 RA Leiden The Netherlands
Jaap G. Haasnoot, Leiden University Leiden Institute of Chemistry P.O. Box 9502 2300 RA Leiden The Netherlands
Jan Reedijk, Leiden University Leiden Institute of Chemistry P.O. Box 9502 2300 RA Leiden The Netherlands
Abstract A novel bis[2-(2-chloro-4-fluorophenyl)-1H-Benzimidazole]-hydrate was prepared from Schiff base, and its single crystalline
was obtained. The single crystalline was characterized by X-ray crystallography, and the results shows that the title complex
belongs to the triclinic system, space group (P1) with lattice parameters a = 7.592(2) Å, b = 7.595(2) Å, c = 11.886 (3) Å, V = 574(3) Å3, Mr = 352.33, Dc = 1.478 g/cm3, μ(MoKα) = 0.33 mm−1, F(000) = 262, Z = 1, the final R = 0.090 and wR = 0.209 for 2,315 observed reflections (I > 2σ(I)). The crystal structure is formed by two benzimidazole molecules which are linked by a water molecule. A UV–Vis spectrophotometer
and a fluorophotometer were used to detect the benzimizadole-hydrate crystal transformation process, which shows that benzimidazole-hydrate
can only be formed from Schiff base effectively when ortho-hydroxyl group does not exist in benzaldehyde. The synthesis mechanism
was also discussed. Compared with its Schiff base, benzimidazole-hydrate displays stronger fluorescence.
Graphical Abstract A novel bis[2-(2-chloro-4-fluorophenyl)-1H-Benzimidazole]-hydrate was prepared, and its single crystalline was obtained and
characterized. Its synthesis mechanism was also discussed briefly.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9694-x
Authors
Yong Hong, Central South University College of Chemistry and Chemical Engineering 410083 Changsha Hunan China
Jing-Yi Xiao, Central South University College of Chemistry and Chemical Engineering 410083 Changsha Hunan China
Ke-Long Huang, Central South University College of Chemistry and Chemical Engineering 410083 Changsha Hunan China
Jin-Gang Yu, Central South University College of Chemistry and Chemical Engineering 410083 Changsha Hunan China
Du-Shu Huang, Central South University College of Chemistry and Chemical Engineering 410083 Changsha Hunan China
Abstract Two manganese(II) complexes, [Mn2(L)(H2O)4]Cl2·6H2O(1) and [Mn2L(NCS)2(H2O)2]·3H2O(2) (L is 1,2,4-triazolato)-4,12,17,25-tetramethyl-1,2,5,8,11,14,15,18,21,24-decaza-4,11,17,24-cyclohexaeicosatetraene) have
been prepared by template synthesis method. They are characterized by elemental analysis and IR. Single-crystal X-ray analysis
reveals that complex (1) crystallizes in space group P 21/c with a = 8.710(3), b = 14.720(5), c = 14.301(5) Å, α = 90, β = 105.801(14), γ = 90°. The complex [Mn2(L)(H2O)4]Cl2·6H2O consists of two manganese(II) macrocyclic complexes in which two Mn(II) centers are linked by two triazolate units of the
macrocyclic framework. Each manganese(II) ion is coordinated by five nitrogen atoms from the macrocycle and two oxygen atoms
of the coordinated water. The manganese(II) center is in an approximately pentagonal-bipyramidal environment. The SOD activities
of both complexes have also been investigated.
Graphical Abstract This paper reports the synthesis and characterziation two manganese(II) complexes with aza-macrocyclic ligand. Their SOD activities
are also studied.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9721-y
Authors
Fuliang Zhang, Hangzhou Normal University College of Material Chemistry and Chemical Engineering 310036 Hangzhou People’s Republic of China
Liang Shen, Hangzhou Normal University College of Material Chemistry and Chemical Engineering 310036 Hangzhou People’s Republic of China
Abstract N-acetyl-l-glutamic acid, crystallizes in the orthorhombic space group P212121 with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) Å, V = 848.5(8) Å3, Z = 4, density (calculated) = 1.481 mg/m3, linear absorption coefficient 0.127 mm−1. The crystal structure determination was carried out with MoKα X-ray data measured with liquid nitrogen cooling at 100(2) K
temperature. In the final refinement cycle the data/restraints/parameter ratios were 1,691/0/131; goodness-of-fit on F2 = 1.122. Final R indices for [I > 2sigma(I)] were R1 = 0.0430, wR2 = 0.0878 and R indices (all data) R1 = 0.0473, wR2 = 0.0894. The largest electron density difference peak and hole were 0.207 and −0.154 eÅ−3. Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.
Graphical Abstract The low temperature X-ray structure of N-acetyl-l-glutamic acid, including absolute configuration, is described. Comparison with the DFT structure is also discussed. Molecular
conformation of N-acetyl-l-glutamic acid: (a) drawn with MERCURY [22] and (b) surfaces drawn with VMD [26].
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9704-z
Authors
Nighat Kausar, University of Greenwich at Medway School of Science Chatham Maritime Kent ME4 4TB UK
Bruce D. Alexander, University of Greenwich at Medway School of Science Chatham Maritime Kent ME4 4TB UK
Rex A. Palmer, University of London School of Crystallography, Birkbeck College Malet Street London WC1E 7HX UK
Brian S. Potter, University of London School of Crystallography, Birkbeck College Malet Street London WC1E 7HX UK
Trevor J. Dines, University of Dundee Division of Electronic Engineering & Physics Dundee DD1 4HN UK
Madeleine Helliwell, University of Manchester School of Chemistry Brunswick Street Manchester M13 9PL UK
Babur Z. Chowdhry, University of Greenwich at Medway School of Science Chatham Maritime Kent ME4 4TB UK
Abstract Reaction of Ph2SnCl2 with 1,3-bis(3,5-dimethylpyrazol-1-yl)-2-propanol (L) in a 1:1 ratio yields L(SnPh2Cl2)2 adduct, which partly hydrolyzes to the title complex (C25H31Cl3N4OSn, Mr = 628.58) during crystal growing in the air. The title complex is of monoclinic, space group P21/n with a = 9.0338(9), b = 17.890(1), c = 17.340(1) Å, β = 95.533(1)o, V = 2798.9(5) Å3, Z = 4, Dc = 1.492 Mg/m3, λ(MoKα) = 0.71073 Å, μ = 1.224 mm−1, F(000) = 1272, R = 0.023, wR = 0.054 for 4212 observed reflections with I ≥ 2σ(I). The crystal structure indicates that there is no direct interaction between the pyrazolyl ligand and the tin atom, but
this complex forms a supramolecular structure through weak intermolecular C–H⋯Cl and O–H⋯Cl hydrogen bonds.
Graphical Abstract Reaction of Ph2SnCl2 with 1,3-bis(3,5-dimethylpyrazol-1-yl)-2-propanol (L) in a 1:1 ratio yields L(SnPh2Cl2)2 adduct, which partly hydrolyzes to (PzCH2CHOHCH2PzH)·(Ph2SnCl3) (Pz = 3,5-dimethylpyrazol-1-yl) during crystal growing in the air.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9717-7
Authors
Ji-Ting Lu, Nankai University Department of Chemistry, State Key Laboratory of Elemento-Organic Chemistry Tianjin 300071 People’s Republic of China
Miao Du, Tianjin Normal University College of Chemistry and Life Science Tianjin 300074 People’s Republic of China
Liang-Fu Tang, Nankai University Department of Chemistry, State Key Laboratory of Elemento-Organic Chemistry Tianjin 300071 People’s Republic of China
Abstract Mer-RhBr3(Me2pzH)3 (Me2pzH = 3,5-dimethylpyrazole) (monoclinic, P21/n, a = 8.3300 (5) Å, b = 16.2889 (9) Å, c = 15.9299 (11) Å, α = 90°, β = 100.217 (5)°, γ = 90°; V = 2,127.2 (2) Å3; Z = 4) has been characterized by X-ray diffraction, 1H and 13C nuclear magnetic resonance spectroscopy, infrared spectroscopy, and electronic absorption spectroscopy, and modeled by density
functional theory (DFT) and time-dependent density functional theory (TDDFT). Mer-RhBr3(Me2pzH)3 is an octahedral complex with a HOMO → LUMO transition at 486 nm. The DFT and TDDFT calculations predicted mer-RhBr3(Me2pzH)3 to be an octahedral complex with a HOMO → LUMO transition at 540 nm.
Graphical Abstract Mer-RhBr3(Me2pzH)3 (Me2pzH = 3,5-dimethylpyrazole) has been structurally characterized by single crystal X-ray diffraction, spectroscopically characterized,
and modeled by Density Functional Theory and Time-Dependent Density Functional Theory.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9701-2
Authors
Max M. Abrahams, Brown University Department of Physics Providence RI 02912 USA
Gregory W. Cushing, University of Virginia Department of Chemistry McCormick Road PO Box 400319 Charlottesville VA 22904-4319 USA
Zachary N. Pickett, University of Alaska Fairbanks Department of Chemistry & Biochemistry 900 Yukon Drive Fairbanks AK 99775-6160 USA
William A. Howard, University of Alaska Fairbanks Department of Chemistry & Biochemistry 900 Yukon Drive Fairbanks AK 99775-6160 USA
Kraig A. Wheeler, Eastern Illinois University Department of Chemistry 600 Lincoln Avenue Charleston IL 61920-3099 USA
Abstract 1,2,4-Benzotriazine 1,4-di-N-oxides are potent antitumor drug candidates that undergo in vivo bioreduction leading to selective DNA damage in the low
oxygen (hypoxic) cells found in tumors. Tirapazamine (TPZ) is the lead compound in this family. Here we report on the synthesis,
crystal structure, and conformational analysis of a new analog, 3-cyclopropyl-1,2,4-benzotriazine 1,4-di-N-oxide (3). Compound 3 (C10H10N3O2) crystallized in the monoclinic space group C2/c. Unit cell parameters for 3: a = 16.6306 (12), b = 7.799 (5), c = 16.0113 (11) Å, α = 90, β = 119.0440 (10), γ = 90, and z = 8.
Graphical Abstract 1,2,4-Benzotriazine 1,4-di-N-oxides are antitumor drug candidates that undergo in vivo bioreduction to yield DNA-damaging radical intermediates in hypoxic
tumor cells. Here we report on the synthesis, crystal structure, and conformational analysis of a new analog, 3-cyclopropyl-1,2,4-benzotriazine
1,4-di-N-oxide (3).
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9707-9
Authors
Ujjal Sarkar, University of Missouri-Columbia Department of Chemistry, 125 Chemistry Building Columbia MO 65211 USA
Rainer Glaser, University of Missouri-Columbia Department of Chemistry, 125 Chemistry Building Columbia MO 65211 USA
Zack D. Parsons, University of Missouri-Columbia Department of Chemistry, 125 Chemistry Building Columbia MO 65211 USA
Charles L. Barnes, University of Missouri-Columbia Department of Chemistry, 125 Chemistry Building Columbia MO 65211 USA
Kent S. Gates, University of Missouri-Columbia Department of Chemistry, 125 Chemistry Building Columbia MO 65211 USA
A new Schiff base complex, Bis {2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol}copper(II), has been synthesized and structurally
characterized by elemental analyses and X-ray diffraction. The title complex C26H32N2O2·Se4Cu crystallizes in the monoclinic space group P21/c with the cell parameters a = 15.308(3) Å, b = 12.857(2) Å, c = 14.161(3) Å, β = 93.23(3)°, V = 2782.8(10) Å3 and Z = 4. The central Copper(II) atom is four-coordinated by two O and two N atoms from the two Schiff base ligands, 2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol,
forming a distorted square-planar coordination.
Graphical Abstract
A new Schiff base complex, Bis {2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol}copper(II), has been synthesized and structurally
characterized by elemental analyses and X-ray diffraction. The central Copper(II) atom is four-coordinated by two O and two
N atoms from the two Schiff base ligands, 2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol, forming a distorted square-planar
coordination.
Content Type Journal Article
Category COMMUNICATION
DOI 10.1007/s10870-010-9715-9
Authors
Lei Shi, Anhui University of Technology Key Laboratory of Anhui Educational Department 243002 Maanshan People’s Republic of China
Hai-Liang Zhu, Anhui University of Technology Key Laboratory of Anhui Educational Department 243002 Maanshan People’s Republic of China
Abstract The X-ray crystal structure of the di-amino acid peptide cyclo(l-Asp-l-Asp), C6H10N2O4, has been re-determined at 20 °C using CuKα radiation, λ = 1.54180 Å. The crystals are triclinic P1 with unit cell dimensions
a = 5.0829(3), b = 5.0285(4), c = 18.8765(10) Å, α = 88.95(2)°, β = 83.72(2)°, γ = 74.79(2)°, unit cell volume 462.75(5) Å3, and Z = 2 independent molecules A and B per asymmetric unit. Final R indices [I > 2sigma(I)] are R1 = 0.0492, wR2 = 0.1039 for 2,540 independent reflections; R1 = 0.0686 and wR2 = 0.1112 for all 3,193 data; Goodness
of Fit, S = 0.979, and the Flack x parameter = 0.1(3). In both molecules the overall shape of the diketopiperazine (DKP) ring displays
an almost identical slightly distorted boat conformation with pseudo symmetry C2v (mm2). The two side chains of the cyclic peptide on opposite sides of both molecules differ in their conformations, one side
being extended and the other coiled. The coiled chains are located away from the DKP ring plane while the extended chains
lie approximately parallel to it. The crystal packing employs two strong hydrogen bonds, which traverse the entire crystal
via translational repeats. The geometry of cyclo(l-Asp-l-Asp) derived from Ab initio calculations is compared with those of molecules A and B derived from the X-ray structure reported
here. In this calculated model the DKP ring is in a pseudo twist boat conformation; both side chains are extended and lie
approximately parallel to the DKP ring face as opposed to molecules A and B in the X-ray structure in each of which one side
chain is approximately parallel and the other is folded away from the DKP ring face.
Graphical Abstract Cyclic di-amino acid peptides are amongst the “simplest” peptide derivatives commonly found in nature and continue to be of
long-standing interdisciplinary scientific interest with respect to potential pharmaceutical applications. Cyclo(l-Asp-l-Asp) is an example of a cyclic di-amino acid peptide, which has a six membered ring, and the amide linkage adopts a cis conformation. In contrast linear (l-Asp-l-Asp) is zwitterionic and has a single amide function which adopts the trans conformation. The synthesis and an X-ray structure
of cyclo(l-Asp-l-Asp) have previously been reported, the latter being assigned the wrong absolute configuration. For the purposes of the present
study, requiring precise molecular geometry, it was decided to carry out a re-determination of the crystal structure using
a more complete measured set of independent intensities (94% against 36%) and correspondingly improved data/parameter ratio
(3193/326 against 1215/369).
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9705-y
Authors
Rex A. Palmer, University of London School of Crystallography, Birkbeck College Malet Street London WC1E 7HX UK
Brian S. Potter, University of London School of Crystallography, Birkbeck College Malet Street London WC1E 7HX UK
Andrew P. Mendham, University of Greenwich at Medway School of Science Chatham Maritime Kent ME4 4TB UK
Trevor J. Dines, University of Dundee Division of Electronic Engineering & Physics Dundee DD1 4HN UK
Babur Z. Chowdhry, University of Greenwich at Medway School of Science Chatham Maritime Kent ME4 4TB UK
Abstract The crystal structure of hydrate adduct of 6-benzylaminopurine and 5-sulfosalicylic acid [(C12H12N5)(C7H5O6S)·H2O] 1 is studied. It crystallizes in monoclinic system space group P21/n with a = 6.2128(9) Å, b = 20.762(3) Å, c = 15.675(2) Å, β = 92.040(2)°, V = 2,020.6(5) Å3, Z = 4, Rgt(F) = 0.0494, wRref(F2) = 0.1112, and T = 173(2) K. Single-crystal X-ray diffraction analysis reveals that the asymmetric unit of 1 contains one 6-benzylaminopurine molecule and one 5-sulfosalicylic acid molecule, as well as one lattice water molecule.
In 1, hydrogen bonds link the two monomers into one-dimensional double chain, two-dimensional layer network, and further a 3-D
supramolecular network. Short ring-interactions with intra-chain π–π stacking are observed (distances between ring centroids are 3.964, 3.796 and 3.571 Å, and the dihedral angle between planes
are 6.97°, 5.55°, and 5.66°, respectively).
Graphical Abstract A novel hydrate adduct [(C12H12N5)(C7H5O6S)·H2O] 1, has been synthesized and consists of 6-benzylaminopurine and 5-sulfosalicylic acid molecules with one lattice water molecule.
The monomers connect with each other via intermolecular hydrogen bonds C(N, O)–H···O(N) to form double chain, further two-dimensional
layer, at last 3-D supramolecular structure network, along with π–π interactions within 4 Å.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9709-7
Authors
Min Xia, Huaiyin Normal University Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering 223300 Huaian Jiangsu People’s Republic of China
Kui-Rong Ma, Huaiyin Normal University Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering 223300 Huaian Jiangsu People’s Republic of China
Yulan Zhu, Huaiyin Normal University Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering 223300 Huaian Jiangsu People’s Republic of China
Abstract (E)-Phenyl 2-(3,4-dihydro-1(2H)-naphthalenylidine)hydrazinecarboxylate and (E)-phenyl (2,4-dichlorophenylmethylene)hydrazinecarboxylate were prepared by the condensation of 1-tetralone or 2,4-dichlorobenzaldehyde
with phenyl hydrazinecarboxylate. Crystals of C17H16N2O23 are monoclinic, C2/c, a = 17.763(4) Å, b = 8.353(2) Å, c = 40.233(8) Å, Z = 16, V = 5,839(2) Å3, R1 = 0.0448 and wR2 = 0.1104 for reflections with I > 2σ(I). Crystals of C14H10N2O2Cl25 are orthorhombic, P212121, a = 8.288(3) Å, b = 14.082(2) Å, c = 23.788(5) Å, Z = 8, V = 2,777(1) Å3, R1 = 0.0815 and wR2 = 0.2006 for reflections with I > 2σ(I). The molecular packing in the crystal for both compounds is the result of N–H···O hydrogen bonding.
Index Abstract X-ray crystal analysis was important for the confirmation of the structure of phenyl 2-(3,4-dihydro-1(2H)-naphthalenylidine)hydrazinecarboxylate and phenyl (2,4-dichlorophenylmethylene)hydrazinecarboxylate that have been prepared
by the 1:1 condensation of 1-tetralone or 2,4-dichlorobenzaldehyde with phenyl hydrazinecarboxylate.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9693-y
Authors
Chandra Potter, College of Charleston Department of Chemistry and Biochemistry Charleston SC 29424 USA
Amy M. Rhoden Smith, College of Charleston Department of Chemistry and Biochemistry Charleston SC 29424 USA
Clyde R. Metz, College of Charleston Department of Chemistry and Biochemistry Charleston SC 29424 USA
William T. Pennington, Clemson University Department of Chemistry Clemson SC 29634 USA
Donald G. VanDerveer, Clemson University Department of Chemistry Clemson SC 29634 USA
Charles F. Beam, College of Charleston Department of Chemistry and Biochemistry Charleston SC 29424 USA
Abstract Erbium (III) coordination compound with the formula [Er(IN)3(H2O)2]n1 (HIN = isonicotinic acid) was synthesized by mixing Er2O3 with isonicotinic acid under hydrothermal condition. The structure of the title compound was determined by single crystal
X-ray diffraction analysis, which reveals that the 1-D chain-like structure is formed by the erbium polyhedra through the
carboxyl groups of IN. It crystallizes in the monoclinic system, possesses space group C2/c, with lattice parameters: a = 20.229(10) Å, b = 11.594(6) Å, c = 9.871(5) Å, α = γ=90°, β = 115.509(6)°, V = 2089.3(18) Å3, and Dcalc = 1.811 mg/cm3 for Z = 4, F(000) = 1108, GOF = 1.109, R1 = 0.0675. Compound 1 has been characterized by IR absorption spectroscopy, ultraviolet excitation and emission spectrum.
Graphical Abstract Erbium (III) coordination compound with the formula [Er(IN)3(H2O)2]n1 (HIN = isonicotinic acid) was synthesized by mixing Er2O3 with isonicotinic acid under hydrothermal condition. The single crystal X-ray diffraction analysis reveals that the 1-D chain-like
structure of 1 is formed by the erbium polyhedra through the carboxyl groups of IN.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9700-3
Authors
Lijie Han, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Xiaochang Sun, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Yalin Zhu, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Wanli Zhou, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Qi Chen, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Yan Xu, Nanjing University of Technology College of Chemistry and Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering 210009 Nanjing People’s Republic of China
Abstract Reaction of [Os3(CO)10(NCMe)2] with 2,6-dimethylbenzothiazole at room temperature affords [Os3(CO)10(μ-H){μ-η2-C7H2NS(Me)2}] (1) in 45% yield. Decarbonylation of 1 in refluxing toluene furnishes the electron-deficient cluster [Os3(CO)9(μ-H){μ3-η2-C7H2NS(Me)2}] (2) in almost quantitative yield. Treatment of 2 with PPh3 at 40 °C gives the addition product [Os3(CO)9(PPh3)(μ-H){μ-η2-C7H2NS(Me)2}] (3) in 85% in which the PPh3 ligand is coordinated to the rear osmium atom. A similar treatment of 2 with P(OMe)3 gives [Os3(CO)9{P(OMe)3}(μ-H){μ-η2-C7H2NS(Me)2}] (4) in 60% yield with P(OMe)3 ligand also coordinated to the rear metal. Compounds 3 and 4 differ by the disposition of the hydride ligands. In compound 4 both the hydride and the heterocyclic ligands simultaneously bridge the same metal–metal edge whereas they bridge different
metal–metal edges in 3. Compounds 1–4 have been characterized by a combination of elemental analysis, infrared, NMR and mass spectral data together with single
crystal X-ray diffraction studies for 3. Compound 3 crystallizes in the monoclinic space group P21/n with a = 9.2659(10), b = 23.643(2), c = 16.382(3) Å, β = 91.324(12)°, Z = 4 and V = 3,587.8(8) Å3.
Graphical Abstract Synthesis and reactivity of electron-deficient 2,6-dimethylbenzothiazole osmium cluster [Os3(CO)9(μ-H){μ3-η2-C7H2NS(Me)2}] (2) are described. Reaction of 2 with PR3 (R = Ph, OMe) furnishes [Os3(CO)9(PR3)(μ-H){μ-η2-C7H2NS(Me)2}] (3, R = Ph; 4, R = OMe) in which the PR3 ligand is coordinated to the rear osmium atom.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9699-5
Authors
Shishir Ghosh, Jahangirnagar University Department of Chemistry Savar, Dhaka 1342 Bangladesh
Md. Nazim Uddin, Jahangirnagar University Department of Chemistry Savar, Dhaka 1342 Bangladesh
Noorjahan Begum, Sher-e-Bangla Agricultural University Department of Chemistry Savar, Dhaka 1342 Bangladesh
G. M. Golzar Hossain, Dhaka University Department of Chemistry Savar, Dhaka 1342 Bangladesh
Kazi A. Azam, Jahangirnagar University Department of Chemistry Savar, Dhaka 1342 Bangladesh
Shariff E. Kabir, Jahangirnagar University Department of Chemistry Savar, Dhaka 1342 Bangladesh
Abstract A 2D supramolecular compound [Co(phth)(phen) (H2O)3]·H2O has been synthysized by the reactions of Co(NO3)2·6H2O, 1, 10-phenanthroline(phen) and phthalate acid(H2phth) in NaOH solution with pH 7.0.The complex has been characterized by elemental analysis, IR, and single-crystal X-ray
diffraction analysis which shows it belongs the monoclinic space group P2(1)/n, a = 7.571(2) Å, b = 13.737(3) Å, c = 20.015(4) Å, β = 95.56(1)°. V = 2071.9(8) Å3, Mr = 475.31, Dc = 1.524 g/cm−3, Z = 4, F(000) = 980, μ(MoKa) = 0.879 mm−1. The final R1 and wR2 are 0.0348 and 0.0711, respectively. The cobalt(II) ion is six-coordinated in a distorted octahedron
to form a unit. Every unit is connected by hydrogen bonds forming 1D chain and 2D supramolecular network by π–π stacking interaction
between adjoining chains.
Graphical Abstract The molecular structure of the title complex.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9716-8
Authors
Li Tian, Hunan University of Science and Technology School of Chemistry and Chemical Engineering 411201 Xiangtan People’s Republic of China
Lin Chen, Hunan University of Science and Technology School of Chemistry and Chemical Engineering 411201 Xiangtan People’s Republic of China
Xin Zhang, Hunan University of Science and Technology School of Chemistry and Chemical Engineering 411201 Xiangtan People’s Republic of China
Abstract The interaction of intersecting basal and pyramidal dislocation pileups in single-crystal zinc has been analyzed. Different
versions of the formation of sessile (1/3[4
-
2
-
2
3]) and cleavage ([0001]) dislocations (microcrack nuclei) are considered. The merging of the head dislocations in pyramidal
pileups is shown to be preferred. The conditions for thermally activated dislocation merging are derived. The conditions for
crack opening according to the Gilman-Rozhanskiĭ mechanism are discussed. It is analytically established that the breaking
stress, normal to the (0001) plane in the region of microcrack nucleation, exceeds the theoretical strength.
Content Type Journal Article
Category Real Structure of Crystals
DOI 10.1134/S1063774510010128
Authors
V. A. Fedorov, Derzhavin State University Internatsionalnaya 33 Tambov 392000 Russia
Yu. I. Tyalin, Derzhavin State University Internatsionalnaya 33 Tambov 392000 Russia
V. A. Tyalina, Derzhavin State University Internatsionalnaya 33 Tambov 392000 Russia
Abstract The crystal structure of Ca[Ni(HEdta)(H2O)]2 · 4H2O (HEdta3−is a protonated anion of ethylenediaminetetraacetic acid) is determined. The unit-cell parameters are as follows: a = 7.706(1), b = 14.923(9), and c = 26.570(5) Å; V = 3055.6(2.4) Å3; Z = 8; and space group Pbcn. Crystals are shaped as tetragonal prisms and colored green, which is not characteristic of this class of compounds. The
structure is built of Ca2+ cations, octahedral [Ni(HEdta)(H2O)]− complex anions, and crystallization water molecules. In the complex anion, one of the acetate branches is free of coordination,
whereas the remaining three branches coordinate the central atom forming glycinate metallocycles. The structure is based on
sandwich layers, which are formed by networks of flat tetragonal Ca[Ni(HEdta)(H2O)]4(H2O)2 fragments adjoining one another by vertices.
Content Type Journal Article
Category Structure of Organic Compounds
DOI 10.1134/S1063774510010086
Authors
A. S. Antsyshkina, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
G. G. Sadikov, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
A. L. Poznyak, National Academy of Sciences of Belarus Institute of Molecular and Atomic Physics pr. F. Skoriny 70 Minsk 220072 Belarus
V. S. Sergienko, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
Abstract The crystallographic, energetic, and kinetic characteristics of intrinsic point defects (vacancy-self-interstitial atom) in
stable, metastable, and saddle configurations in hcp zirconium crystal have been calculated by the molecular-statics method.
The spatial dependences of the interaction energies of intrinsic point defects and stress fields of rectilinear dislocations
with Burgers vectors of 1/3[11
-
2
0], 1/3 [11
-
2
3], and [0001] have been found within the anisotropic linear theory of elasticity. The most likely trajectories of intrinsic
point defects in dislocation stress fields (trajectories with minimum energy barriers for motion) have been constructed. Such
trajectories result in dislocation only for the interaction of self-interstitial atoms with an edge dislocation that has a
Burgers vector of 1/3 [11
-
2
3].
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S1063774510010141
Authors
V. M. Chernov, JSC “A.A. Bochvar High-Technology Research Institute of Inorganic Materials,” Moscow 123098 Russia
D. A. Chulkin, JSC “A.A. Bochvar High-Technology Research Institute of Inorganic Materials,” Moscow 123098 Russia
A. B. Sivak, JSC “A.A. Bochvar High-Technology Research Institute of Inorganic Materials,” Moscow 123098 Russia
Abstract Nanocrystalline and microcrystalline ZnO powders are synthesized by the pyrolysis of organic zinc salts in the presence of
a reducing catalyst represented by a porous cellulose carrier. The specimens obtained are characterized by X-ray powder diffraction,
energy dispersive analysis, scanning electron microscopy, and pulse cathodoluminescence. Lasing characteristics of the specimens
are studied. The synthesis conditions, under which specimens with the crystallite morphology optimal for a low-threshold lasing
are obtained, are found.
Content Type Journal Article
Category Nanomaterials
DOI 10.1134/S1063774510010219
Authors
L. N. Demyanets, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
L. E. Li, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. S. Lavrikov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
S. V. Nikitin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The energetic, crystallographic, and diffusion characteristics of self-point defects (SPDs) (vacancies and self-interstitial
atoms (SIAs)) in body-centered cubic (bcc) iron crystal in the absence of stress fields have been obtained by the molecular
statics and molecular dynamics methods. The effect of elastic stress fields of dislocations on the characteristics of SPDs
(elastic dipoles) has been calculated by the methods of the anisotropic linear theory of elasticity. The SPD diffusion in
the elastic fields of edge and screw dislocations (with Burgers vectors 1/2 〈111〉 and 〈100〉) at 293 K has been studied by
the kinetic Monte Carlo method. The values of the SPD sink strength of dislocations of different types are obtained. Dislocations
are more effective sinks for SIAs than for vacancies. The difference in the sink strengths for SIAs and vacancies in the case
of edge dislocations is larger than the screw dislocations.
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S1063774510010153
Authors
A. B. Sivak, JSC “A.A. Bochvar High-Technology Research Institute of Inorganic Materials,” Moscow 123098 Russia
V. A. Romanov, Leipunsky Institute of Physics and Power Engineering Russian State Research Center Obninsk, Kaluga oblast 249033 Russia
V. M. Chernov, JSC “A.A. Bochvar High-Technology Research Institute of Inorganic Materials,” Moscow 123098 Russia
Abstract The three-dimensional structures of three complexes of Salmonella typhimurium uridine phosphorylase with the inhibitor 2,2′-anhydrouridine, the substrate PO4, and with both the inhibitor 2,2′-anhydrouridine and the substrate PO4 (a binary complex) were studied in detail by X-ray diffraction. The structures of the complexes were refined at 2.38, 1.5,
and 1.75 Å resolution, respectively. Changes in the three-dimensional structure of the subunits in different crystal structures
are considered depending on the presence or absence of the inhibitor molecule and (or) the phosphate ion in the active site
of the enzyme. The presence of the phosphate ion in the phosphate-binding site was found to substantially change the orientations
of the side chains of the amino-acid residues Arg30, Arg91, and Arg48 coordinated to this ion. A comparison showed that the
highly flexible loop L9 is unstable. The atomic coordinates of the refined structures of the complexes and the corresponding structure factors were
deposited in the Protein Data Bank (their PDB ID codes are 3DD0 and 3C74). The experimental data on the spatial reorganization
of the active site caused by changes in its functional state from the unligated to the completely inhibited state suggest
the structural basis for the mechanism of inhibition of Salmonella typhimurium uridine phosphorylase.
Content Type Journal Article
Category Structure of Macromolecular Compounds
DOI 10.1134/S1063774510010098
Authors
A. A. Lashkov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. E. Zhukhlistova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
S. E. Sotnichenko, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. G. Gabdulkhakov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. M. Mikhailov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The factors affecting the band intensity in the circular dichroism (CD) and absorption spectra of tetrahedrally coordinated
d ions in an absorbing medium (symmetry selection rules, structural position, and bond covalence) are analyzed. It is shown
by the examples of the Cr4+ ion in Ca3Ga2Ge4O14 crystal and the Fe2+ and Fe3+ ions in SiO4 crystal that the symmetry forbiddenness of the transitions from orbitally degenerate states and the covalence of the d-ion-ligand bond lead to changes in the intensity of the corresponding CD bands in a wide range, beginning from zero. It is
shown by the example of Ca3Ga2Ge4O14, LiAlGeO4, LiGaGeO4, and LiGaSiO4 crystals activated with Cr4+ ions that the preferred ion localization position corresponds to a higher effective symmetry.
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S1063774510010177
Authors
T. F. Veremeĭchik, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The influence of light illumination on the nonelastic properties of high-resistivity light-sensitive CdS crystals under ultrasound
(the so-called photoacoustic effect (PAE)) is studied. It is shown that the crystal steady state is attained with two different
characteristic times τ1 and τ2 (τ1 ≪ τ2), which correspond to switching on (>1) and switching off (τ2) light, respectively. The PAE sign (i.e., the increase or decrease in the ultrasonic attenuation) under illumination is not
a permanent characteristic of CdS crystals.
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S106377451001013X
Authors
N. A. Tyapunina, Moscow State University Moscow 119992 Russia
G. V. Bushueva, Moscow State University Moscow 119992 Russia
G. M. Zinenkova, Moscow State University Moscow 119992 Russia
E. K. Naimi, Moscow Institute of Steel and Alloys (State Technological University) Leninskiĭ pr. 4 Moscow 119049 Russia
S. S. Novikov, Moscow State University Moscow 119992 Russia
Abstract Single crystals of the compound (NH4)3[UO2(CH3COO)3]2[UO2(CH3COO)(NCS)2(H2O)] (I) are synthesized, and their structure is investigated using X-ray diffraction. Compound I crystallizes in the monoclinic system with the unit cell parameters a = 18.3414(6) Å, b = 16.3858(7) Å, c = 12.4183(5) Å, β = 92.992(1)°, space group C2/c, Z = 4, V = 3727.1(3) Å3, and R = 0.0253. The uranium-containing structural units of crystals I are mononuclear complexes of two types with an island structure, i.e., the [UO2(CH3COO)3]− anionic complexes belonging to the crystal-chemical group (AB301 = UO22+, B01 = CH3COO−) of the uranyl complexes and the [UO2(CH3COO)(NCS)2(H2O)]− anionic complexes belonging to the crystal-chemical group AB01M31 (A = UO22+, B01 = CH3COO−, M1 = NCS− or H2O).
Content Type Journal Article
Category Structure of Inorganic Compounds
DOI 10.1134/S1063774510010050
Authors
L. B. Serezhkina, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
E. V. Peresypkina, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
A. V. Virovets, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
M. O. Karasev, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
Abstract InxAl1 − xAs/InyGa1 − yAs/InxAl1 − xAs/InP HEMT structures has been investigated with a change in the InAs molar fraction both in the quantum well and the buffer
layer. The electrical parameters of the samples are measured at different temperatures. The structural parameters of the layers
and the characteristics of the interfaces between them are determined by double-crystal X-ray diffraction. An increase in
the Hall mobility and electron concentration, as well as in the structural quality of the samples, is observed alongside an
increase in the InAs molar fraction in the quantum well. It is established that high electron mobility is retained at small
(to 5%) mismatches between the buffer layer and substrate.
Content Type Journal Article
Category Diffraction and Scattering of Ionizing Radiations
DOI 10.1134/S1063774510010025
Authors
I. S. Vasil’evskiĭ, Russian Academy of Sciences Institute of Ultrahigh-Frequency Semiconductor Electronics Moscow 117105 Russia
G. B. Galiev, Russian Academy of Sciences Institute of Ultrahigh-Frequency Semiconductor Electronics Moscow 117105 Russia
V. G. Mokerov, Russian Academy of Sciences Institute of Ultrahigh-Frequency Semiconductor Electronics Moscow 117105 Russia
E. A. Klimov, Russian Academy of Sciences Institute of Ultrahigh-Frequency Semiconductor Electronics Moscow 117105 Russia
R. M. Imamov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
I. A. Subbotin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The defect structure of ZnGeP2 crystals grown from a melt by the vertical Bridgman method has been investigated. A deviation of the melt composition from
stoichiometric leads to the formation of striations and the inclusions of other phases which are observed as structures (chains)
oriented parallel to the growth axis. According to the microanalysis data, the inclusion composition corresponds to a mixture
of ZnGeP2, Zn3P2, and Ge. Nanoinclusions of germanium phosphide are detected by transmission electron microscopy. X-ray topography reveals
defects of four types. The main defects in the central part of an ingot are related to the composition fluctuations, and the
newly formed dislocations are basically single ones. Most dislocations are formed at the crystal periphery.
Content Type Journal Article
Category Real Structure of Crystals
DOI 10.1134/S1063774510010116
Authors
G. A. Verozubova, Russian Academy of Sciences Institute of Monitoring of Climatic and Ecological Systems, Siberian Branch 10/3 ave Akademicheskii Tomsk 634021 Russia
A. Yu. Trofimov, Russian Academy of Sciences Institute of Monitoring of Climatic and Ecological Systems, Siberian Branch 10/3 ave Akademicheskii Tomsk 634021 Russia
E. M. Trukhanov, Russian Academy of Sciences Institute of Semiconductor Physics, Siberian Branch pr. Akademika Lavrentéva 13 Novosibirsk 630090 Russia
A. V. Kolesnikov, Russian Academy of Sciences Institute of Semiconductor Physics, Siberian Branch pr. Akademika Lavrentéva 13 Novosibirsk 630090 Russia
A. O. Okunev, Novgorod State University ul. Sankt-Peterburgskaya 41 Veliky Novgorod 173003 Russia
Yu. F. Ivanov, Russian Academy of Sciences Institute of High-Current Electronics, Siberian Branch Tomsk 634021 Russia
P. R. J. Galtier, Groupe d’Etude de la Matière Condensée (GEMaC) UMR 8635 CNRS-Université de Versailles-Saint Quentin 45, avenue des Etats-Unis 78035 Versailles Cedex France
S. A. Said Hassani, Groupe d’Etude de la Matière Condensée (GEMaC) UMR 8635 CNRS-Université de Versailles-Saint Quentin 45, avenue des Etats-Unis 78035 Versailles Cedex France
Abstract A strong effect of virtual scattering has been experimentally observed when studying the nearly coplanar three-beam (220,
371) X-ray diffraction in a paratellurite single crystal under high-resolution double-crystal X-ray diffraction using MoKα1 radiation. One characteristic feature of this effect is that the angular dependence of the first (strong) reflection intensity
and its shape barely change in the three-beam range of parameters, whereas very strong changes are observed for the second
(weak) reflection not only in the three-beam range but also far beyond it, which is related to the variation in the two-beam
diffraction parameter due to virtual scattering. The changes observed are asymmetric and make it possible to determine the
triplet combination of structure-factor phases.
Content Type Journal Article
Category Diffraction and Scattering of Ionizing Radiations
DOI 10.1134/S1063774510010037
Authors
A. E. Blagov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
M. V. Kovalchuk, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. G. Kohn, Kurchatov Institute Russian Research Centre pl. Akademika Kurchatova 1 Moscow 123182 Russia
Yu. V. Pisarevskiĭ, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
P. A. Prosekov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract Octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens (TvNiR) catalyzes the reduction of nitrite and hydroxylamine to ammonia. The structures of the free enzyme and of the enzyme
in complexes with the substrate (nitrite ion) and the inhibitor (azide ion) have been solved previously. In this study we
report the structures of the oxidized complex of TvNiR with phosphate and of this complex reduced by europium(II) chloride
(1.8- and 2.0-Å resolution, the R factors are 15.9 and 16.7%, respectively) and the structure of the enzyme in the complex with cyanide (1.76-Å resolution,
the R factor is 16.5%), which was prepared by soaking a crystal of the oxidized phosphate complex of TvNiR. In the active site
of the enzyme, the phosphate ion binds to the iron ion of the catalytic heme and to the side chains of the catalytic residues
Arg131, Tyr303, and His361. The cyanide ion is coordinated to the heme-iron ion and is hydrogen bonded to the residue His361. In the structure of reduced TvNiR, the phosphate ion is bound in the same manner as in the structure of oxidized TvNiR,
and the nine_coordinated europium ion is located on the surface of one of the crystallographically independent monomers of
the enzyme.
Content Type Journal Article
Category Structure of Macromolecular Compounds
DOI 10.1134/S1063774510010104
Authors
A. A. Trofimov, Russian Academy of Sciences Engelhardt Institute of Molecular Biology ul. Vavilova 32 Moscow 119991 Russia
K. M. Polyakov, Russian Academy of Sciences Engelhardt Institute of Molecular Biology ul. Vavilova 32 Moscow 119991 Russia
K. M. Boĭko, Russian Academy of Sciences Bach Institute of Biochemistry Leninskiĭ pr. 33 Moscow 119071 Russia
A. A. Filimonenkov, Russian Academy of Sciences Bach Institute of Biochemistry Leninskiĭ pr. 33 Moscow 119071 Russia
P. V. Dorovatovskiĭ, Kurchatov Center for Synchrotron Radiation and Nanotechnology pl. Akademika Kurchatova 1 Moscow 123182 Russia
T. V. Tikhonova, Russian Academy of Sciences Bach Institute of Biochemistry Leninskiĭ pr. 33 Moscow 119071 Russia
V. O. Popov, Russian Academy of Sciences Bach Institute of Biochemistry Leninskiĭ pr. 33 Moscow 119071 Russia
M. V. Koval’chuk, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract Transmission spectra of two-component crystals of Sr1−xRxF2+x (R = Y, La-Lu; 0 ≤ x ≤ 0.5) in the 1–17-μm wavelength range were studied. The spectral characteristics of these crystals and of single-component
crystals of MF2 (M = Ca, Sr, or Ba) and RF3 (R = La-Nd) were compared. The transmission cutoff of Sr1−xRxF2+x crystals is shifted to shorter wavelengths with increasing x. The same tendency is observed with the increasing atomic number R of rare-earth elements for two isoconcentration series of Sr1−xRxF2+x (x ∼ 0.10 and 0.28). This tendency is pronounced at large x. The transmission cutoff of Sr1−xRxF2+x crystals can be varied in the range of from 10.7 to 12.2 μm by changing their qualitative (R) and quantitative (x) composition. Hence, these crystals can be assigned to multicomponent fluoride optical materials with controlled optical
characteristics. The Sr1−xRxF2+x crystals, where R = Ce-Sm, were shown to be promising materials for the design of selective optical filters in the 2–10-μm spectral range.
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S1063774510010189
Authors
V. A. Fedorov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
D. N. Karimov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
O. N. Komar’kova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. A. Krivandina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Z. I. Zhmurova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
B. P. Sobolev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The W-Al2O3 system has been considered at a temperature of 2400 K and a pressure of 1 bar. The main chemical processes providing the
interaction between the components of the system have been determined. It is shown that evaporation of Al2O3 into the gas phase gives rise to numerous reactions, which involve not only tungsten but also Al2O3 melt. It is concluded that such interactions can be reduced by decreasing the Al2O3 evaporation, which can be done by increasing the inert gas pressure. This approach makes it possible both to optimize the
parameters of sapphire crystal growth and increase the lifetime of a tungsten heater and other units of crystallization systems.
Content Type Journal Article
Category Crystal Growth
DOI 10.1134/S1063774510010232
Authors
D. V. Kostomarov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Kh. S. Bagdasarov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
S. A. Kobzareva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. V. Antonov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The crystal and molecular structure of p-(decaoxybenzylidene)-p′-toluidine C10H21O-C6H4-CH=N-C6H4-CH3 is studied. The molecule is nearly planar. In the crystal packing, loose regions formed by aliphatic fragments of molecules
alternate with pseudostacks of aromatic fragments of molecules that are related by the centers of symmetry. The stacks are
built of dimers, in which molecules are linked by π-stacking interactions between benzene rings. There are no weak directional
interactions between dimers in a stack. The presence of a single structure-forming element in the crystal, namely, the π-stacking
interactions in the dimers, along with the similarity of the crystal packing to that of the C8H17O-homologue, which forms a nematic mesophase on melting, indicate that the crystals under study should exhibit nematic properties.
Content Type Journal Article
Category Structure of Organic Compounds
DOI 10.1134/S1063774510010074
Authors
L. G. Kuz’mina, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
N. S. Kucherepa, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
S. A. Syrbu, Ivanovo State University Faculty of Chemistry and Biology ul. Yermaka 39 Ivanovo 153025 Russia
Abstract Refined expressions are suggested to calculate the critical sizes of crystal nuclei and the processes of their formation during
liquid-phase crystallization with due regard for the crystallographic indices of faces and the directions of solid phase formation
in the initial stage, as well as the unit-cell parameters, lattice types, and geometry of linear defects.
Content Type Journal Article
Category Crystal Growth
DOI 10.1134/S1063774510010220
Authors
V. D. Aleksandrov, Donbass National Academy of Civil Engineering and Architecture Makeyevka, Donetsk oblast 86123 Ukraine
N. V. Schebetovskaya, Donbass National Academy of Civil Engineering and Architecture Makeyevka, Donetsk oblast 86123 Ukraine
Abstract The possibility and expediency of designing X-ray microtomographs based on X-ray diffractometers have been analyzed. Some
biomedical objects have been investigated. It has been demonstrated that it is possible to achieve a resolution of the order
10 μm with a field of view of the order of 20 mm without recourse to magnifying X-ray optical elements.
Content Type Journal Article
Category Instruments and Equipment
DOI 10.1134/S1063774510010244
Authors
V. E. Asadchikov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. V. Buzmakov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
D. A. Zolotov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
R. A. Senin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. S. Geranin, Moscow State Institute of Electronics and Mathematics Bol’shoĭ Trekhsvyatitel’skiĭ per. 3 Moscow 109028 Russia
Abstract The possibility of estimating the layered film structural parameters by constructing the autocorrelation function PF(z) (referred to as the Patterson differential function) for the derivative dρ/dz of electron density along the normal to the sample surface has been considered. An analytical expression PF(z) is presented for a multilayered film within the box model of the electron density profile. The possibilities of selecting
structural information about layered films by analyzing the features of this function are demonstrated by model and real examples,
in particular, by applying the method of shifted systems of peaks for the function PF(z).
Content Type Journal Article
Category Surface and Thin Films
DOI 10.1134/S1063774510010190
Authors
S. B. Astaf’ev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
B. M. Shchedrin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
L. G. Yanusova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The relationship between the topography of substrates and multilayer films deposited on these substrates (which are used in
ring laser gyroscopes) has been investigated. The surfaces were studied by atomic-force microscopy. The statistical properties
of the surface topography are analyzed within the approach based on a comparative analysis of the power spectral density functions
of roughness calculated for the substrate and film. The degree of correlation between the substrate nanotopography and multilayer
film is determined, and the influence of the substrate roughness on the optical characteristics of the deposited mirrors is
established.
Content Type Journal Article
Category Surface and Thin Films
DOI 10.1134/S1063774510010207
Authors
Yu. V. Grishchenko, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
M. L. Zanaveskin, Russian Research Centre Kurchatov Institute pl. Akademika Kurchatova 1 Moscow 123182 Russia
A. L. Tolstikhina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The dielectric properties of potassium dihydrophosphate single crystals, which were grown from crystallization solutions at
different pH, have been studied. The dielectric response of the single crystals is shown to vary substantially depending on
the growth conditions and can be significantly different for samples from different growth sectors of the same single crystals
and even within one sector. The results of this study are useful for optimizing the growth conditions of these single crystals.
Content Type Journal Article
Category Physical Properties of Crystals
DOI 10.1134/S1063774510010165
Authors
E. D. Yakushkin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskĭĭ pr. 59 Moscow 119333 Russia
E. P. Efremova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskĭĭ pr. 59 Moscow 119333 Russia
Abstract The structures of three acid phosphites of trivalent metals [Al(HPO3H)3(H2O)] · H2O (I), K[Fe(HPO3H4)] (II), and Rb3[Ga(HPO3H)6] (III) have been determined. Structure I is layered, complex anions [Fe(HPO3H)4]− form polymer chains in structure II, and structure III is insular.
Content Type Journal Article
Category Structure of Inorganic Compounds
DOI 10.1134/S1063774510010049
Authors
B. S. Zakharova, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
A. B. Ilyukhin, Russian Academy of Sciences Kurnakov Institute of General and Inorganic Chemistry Leninskiĭ pr. 31 Moscow 119991 Russia
Abstract Compound Pb3[IO3]2Cl4 (space group C12/c1), representing a new iodate-chloride class of compounds, is synthesized under hydrothermal conditions. Only two minerals,
schwartzembergite Pb3[IO3]Cl2O(OH) and seeligerite Pb3[IO3]Cl3O, the structures of which are unknown, are close in composition to this compound. In the iodate-chloride studied, the pentavalent
iodine atom has an umbrella-like coordination, which is typical of iodates and consists of three O atoms at short distances
and the fourth O atom at a longer distance. [IO4]3− tetrahedra share edges to form pairs. Lead ions form layers parallel to the ab plane. Along the c axis, these layers alternate with layers of iodate groups. Pb atoms are coordinated by O atoms of iodate groups and Cl atoms.
The coordination sphere of the Pb(1) atom contains a free sector which is directed to more distant halogen atoms and possibly
accommodates the lone electron pair.
Content Type Journal Article
Category Structure of Inorganic Compounds
DOI 10.1134/S1063774510010062
Authors
E. L. Belokoneva, Moscow State University Faculty of Geology Moscow 119992 Russia
O. V. Dimitrova, Moscow State University Faculty of Geology Moscow 119992 Russia
Abstract A formally axiomatic approach to the phenomenon of isomorphism is considered. Empirical facts of isomorphism are investigated
as subsets. The wide spread of isomorphism has the property ∀xP(x). The construction of subsets in the “main element-impurity element” coordinates revealed a structure that made it possible
to statistically estimate the symmetry and dissymmetry of elements of this structure, construct the probability space (ω,
ℱ, P), and divide this space into sectors reflecting the dimension of atomic/ionic radii.
Content Type Journal Article
Category Theory of Crystal Structures
DOI 10.1134/S1063774510010013
Authors
E. V. Kolonichenko, Vernadsky State Geological Museum of the Russian Academy of Sciences Moscow 125009 Russia
Abstract A novel three-dimensional coordination polymer, [Eu2(phen)2(BIPA)3]·2H2O (1) (BIPA = 5-bromoisophthalate), has been synthsized by the reaction 5-bromoisophthalic acid with Eu(NO3)3·6H2O under the hydrothermal conditions and characterized by IR, elemental analysis and single crystal X-ray diffraction. Complex
1 crystallizes in the triclinic space group Pī and affords a three-dimensional (3D) six-connected α-Po network. Complex 1 showed the characteristic emission spectra of the EuIII and appeared to have good fluorescence properties.
Graphical Abstract Synthesis, crystal structure and photophysical property of europium coordination polymer assembled by 5-bromoisophthalic acid
(H2BIPA) and 1,10-phenanthroline (phen) A novel three-dimensional coordination polymer, [Eu2(phen)2(BIPA)3]·2H2O (1) (BIPA = 5-bromoisophthalate), has been synthsized by the reaction 5-bromoisophthalic acid with Eu(NO3)3·6H2O under the hydrothermal conditions and characterized by IR, elemental analysis and single crystal X-ray diffraction. Complex
1 crystallizes in the triclinic space group Pī and affords a three-dimensional (3D) six-connected α-Po network. The photophysical property of 1 was investigated.
Content Type Journal Article
Category Communication
DOI 10.1007/s10870-010-9720-z
Authors
Guang-Xiang Liu, Anqing Normal University Anhui Key Laboratory of Functional Coordination Compounds, College of Chemistry and Chemical Engineering 246003 Anqing People’s Republic of China
Rong-Yi Huang, Anqing Normal University Anhui Key Laboratory of Functional Coordination Compounds, College of Chemistry and Chemical Engineering 246003 Anqing People’s Republic of China
Liang-Fang Huang, Anqing Normal University Anhui Key Laboratory of Functional Coordination Compounds, College of Chemistry and Chemical Engineering 246003 Anqing People’s Republic of China
Heng Xu, Anqing Normal University Anhui Key Laboratory of Functional Coordination Compounds, College of Chemistry and Chemical Engineering 246003 Anqing People’s Republic of China
Xiao-Ming Ren, Anqing Normal University Anhui Key Laboratory of Functional Coordination Compounds, College of Chemistry and Chemical Engineering 246003 Anqing People’s Republic of China
Abstract The structure of 2,3,4-trihydroxybenzoic acid dihydrate has been determined at 120 K from a twinned crystal. The compound
crystallizes in the centrosymmetric space group
\textP
-
1
with Z = 2 and unit cell parameters a = 6.6165(14), b = 7.2341(14), c = 9.716(2) Å, α = 75.632(16), β = 76.818(17), γ = 77.520(16)°. There is extensive hydrogen bonding within the structure and
evidence for intermolecular π–π interactions between parallel aromatic rings. The compound does not display the familiar carboxylic
acid hydrogen-bonded dimer found in many similar compounds. The 2,3,4-trihydroxybenzoic acid molecules are however arranged
in a head-to-tail chain and linked through two water molecules in an unusual intermolecular hydrogen bonding motif.
Graphical Abstract The crystal structure of naturally occurring phenolic antioxidant 2,3,4-trihydroxybenzoic acid dihydrate was determined at
120 K from a twinned crystal.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9708-8
Authors
Timothy J. Prior, University of Hull Department of Chemistry Kingston upon Hull HU6 7RX UK
Andrew J. Sharp, University of Hull Department of Chemistry Kingston upon Hull HU6 7RX UK
Abstract Reactions of N,N′-diethylthiourea (Detu) with copper(I) cyanide and copper(I) iodide in a 2:1 M ratio in acetonitrile resulted in the formation
of [Cu(Detu)Cl]3·(CH3CN)0.5 (1) and [Cu(Detu)3I] (2), respectively. In compound 1 each copper atom is coordinated with one sulfur atom of Detu and with one chloride ion forming a centrosymmetric trinuclear
core (Cu3S3Cl3) that exhibits a Cu–Cu separation of 2.7383(5) Ǻ indicating the existence of cuprophilic interactions. Complex 2 crystallizes with two independent molecules per asymmetric unit. Each copper atom is coordinated with three sulfur atoms
of Detu and with one iodide ion in a tetrahedral arrangement.
Graphical Abstract Reactions of N,N′-diethylthiourea (Detu) with copper(I) cyanide and copper(I) iodide in a 2:1 M ratio in acetonitrile resulted in the formation
of [Cu(Detu)Cl]3·(CH3CN)0.5 (1) and [Cu(Detu)3I] (2), respectively. In compound 1 each copper atom is coordinated with one sulfur atom of Detu and with one chloride ion forming a centrosymmetric trinuclear
core (Cu3S3Cl3) that exhibits a Cu–Cu separation of 2.7383(5) Ǻ indicating the existence of cuprophilic interactions. Complex 2 crystallizes with two independent molecules per asymmetric unit. Each copper atom is coordinated with three sulfur atoms
of Detu and with one iodide ion in a tetrahedral arrangement.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9710-1
Authors
Saeed Ahmad, University of Engineering and Technology Department of Chemistry Lahore 54890 Pakistan
Muhammad Altaf, University of Neuchâtel Institute of Physics rue Emile-Argand 11 2009 Neuchâtel Switzerland
Helen Stoeckli-Evans, University of Neuchâtel Institute of Physics rue Emile-Argand 11 2009 Neuchâtel Switzerland
Tobias Rüffer, Technische Universität Chemnitz Lehrstuhl für Anorganische Chemie, Institut für Chemie Straβe der Nationen 62 09111 Chemnitz Germany
Heinrich Lang, Technische Universität Chemnitz Lehrstuhl für Anorganische Chemie, Institut für Chemie Straβe der Nationen 62 09111 Chemnitz Germany
Muhammad Mufakkar, Government College University Department of Chemistry Lahore Pakistan
Abdul Waheed, Government College University Department of Chemistry Lahore Pakistan
Abstract The syntheses and structural characterizations of two novel 2-bromobenzoatozinc(II) complexes—[Zn(2-BrC6H4COO)2]n (I) and [Zn(2-BrC6H4COO)2(mnad)]2 (II), where mnad is N-methylnicotinamide are reported. Compound (I) crystallized with a monoclinic lattice (space group P21/c) and is polymeric in solid state. Its cell parameters are: a = 7.37220(10) Å, b = 19.9639(3) Å, c = 30.2756(5) Å, β = 94.7510(7)°, V = 4440.59(12) Å3, Z = 4. The coordination environments of all zinc atoms are distorted tetrahedra built from four carboxylate oxygen atoms coming
from four 2-bromobenzoato ligands. Compound (II) crystallized with a monoclinic lattice (space group P21/c) with a = 11.7488(2) Å, b = 20.3683(3) Å, c = 9.30130(10) Å, β = 100.3941(11)°, V = 2189.30(5) Å3, Z = 2. This dimeric molecule features a paddle-wheel [Zn2O8] cage in solid state; the coordination environment of the central atom is square pyramidal consisting of four carboxylate
oxygen atoms and the pyridine N atom of the mnad ligand.
Graphical Abstract Two new compounds [Zn(2-bromobenzoato)2]n and [Zn(2-bromobenzoato)2(N-methylnicotinamide)]2 have been prepared and structurally characterized by X-ray single crystal diffraction.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9712-z
Authors
Annamária Krajníková, P. J. Šafárik University Institute of Chemistry Moyzesova 11 041 54 Košice Slovak Republic
Róbert Gyepes, Charles University Department of Inorganic Chemistry, Faculty of Science Albertov 8 128 43 Praha 2 Czech Republic
Katarína Győryová, P. J. Šafárik University Institute of Chemistry Moyzesova 11 041 54 Košice Slovak Republic
Abstract Bis(4-methylpiperidinecarbodithioato-S,S′)(N,N,N′,N′-tetramethylethylenediamine)zinc(II), [Zn(4-mpipdtc)2(TMED)] (1) and bis(4-methylpiperidinecarbodithioato-S,S′)(N,N,N′,N′-tetramethylethylenediamine)cadmium(II), [Cd(4-mpipdtc)2(TMED)] (2) adducts were synthesized and characterized by IR and NMR (1H and 13C) spectra. A single crystal X-ray structural analysis was carried out for complex 1. IR spectra of the complexes show the contribution of the thioureide form to the structures. Reduction in νC–N(thioureide) for the adducts is attributed to the change in coordination number from four to six. In the 13C NMR spectra, the downfield shift of NCS2 carbon signal for 2 (205.20 ppm) from the chemical shift value of 1 (202.05 ppm) in due to large size of cadmium ion in 2 experiences less steric effect involved in transformation from tetrahetral to octahedral. Single crystal X-ray structural
analysis of 1 showed that zinc is in a distorted octahedral environment with a ZnS4N2 chromophore. The Zn–S distances in 1 are longer than those in parent [Zn(4-mpipdtc)2]. The acceptance of an additional neutral ligand by the [Zn(4-mpipdtc)2] to form an octahedral adduct causes an increase in the Zn–S bond lengths and a consequent lowering of the S–Zn–S bite angle.
The piperidine ring in the dithiocarbamate fragment is in the normal chair conformation.
Graphical Abstract Bis(4-methylpiperidinecarbodithioato-S,S′)(N,N,N′,N′-tetramethylethylene-diamine)zinc(II) (1), and bis(4-methylpiperidinecarbodithioato-S,S′)(N,N,N′,N′-tetramethylethylene- diamine)cadmium(II) (2) were synthesized and characterized by IR and NMR (1H and 13C) spectra and the structure of 1 was determined by single crystal X-ray crystallography.
Content Type Journal Article
Category Original paper
DOI 10.1007/s10870-010-9686-x
Authors
N. Srinivasan, Annamalai University Department of Chemistry Annamalainagar 608 002 Tamil Nadu India
S. Thirumaran, Annamalai University Department of Chemistry Annamalainagar 608 002 Tamil Nadu India
Sabeta Kohli, University of Jammu X-Ray Crystallography Laboratory, Department of Physics Jammu Tawi 180 006 India
Rajnikant, University of Jammu X-Ray Crystallography Laboratory, Department of Physics Jammu Tawi 180 006 India
Abstract The building blocks of the title compound, [UO22+·Cl−·(C6H4NO3)− · (C6H5NO3)]n–uranyl fragment, chloride ion, one deprotonated isonicotinate N-oxide and one isonicotinic acid N-oxide, are arranged in
the complicated three dimensional network by means of both coordination and hydrogen bonds. The uranium ion is seven-coordinated,
in the fashion intermediate between the pentagonal bipyramid and capped octahedron. The coordination one-dimensional polymer
chains are connected by strong carboxyl—carboxyl hydrogen bonds into two dimensional grids. These grids interpenetrate each
other like the chain-links.
Graphical Abstract The coordination one-dimensional polymer chains are connected by strong carboxyl—carboxyl hydrogen bonds into two dimensional
grids, which interpenetrate each other like the chain-links.
Content Type Journal Article
Category Original Paper
DOI 10.1007/s10870-010-9711-0
Authors
Stefan Lis, Adam Mickiewicz University Department of Chemistry Grunwaldzka 6 60-780 Poznań Poland
Zbigniew Glatty, Adam Mickiewicz University Department of Chemistry Grunwaldzka 6 60-780 Poznań Poland
Abstract A compact analytical representation for the dispersion equation, which determins the propagation velocity of surface polaritons
in an arbitrarily oriented interface between an optically uniaxial crystal and isotropic medium, is proposed. The equation
obtained is reduced to a rational fourth-order equation with respect to the square of velocity. The approximate form of this
equation for the limiting case (the medium adjacent to a crystal is a metal with a high complex permittivity) coincides with
the result following from the Leontovich impedance approximation.
Content Type Journal Article
DOI 10.1134/S1063774509060078
Authors
V. N. Lyubimov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. Radowicz, Kielce University of Technology 25-314 Kielce Poland
Abstract A new approach to the problem of the plastic flow of solid crystals is proposed. This approach is based on studying the macroscopic
localization patterns of plastic deformation, which can be considered as different types of autowave processes of defect self-organization.
An unambiguous correspondence between the localization patterns and stages of plastic flow in single crystals and polycrystals
is established. The propagation velocity of localized plasticity autowaves is inversely proportional to the strain-hardening
coefficient, and the dispersion relation is quadratic. A new model is proposed to describe the development of plastic flow
localization.
Content Type Journal Article
DOI 10.1134/S1063774509060169
Authors
L. B. Zuev, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
S. A. Barannikova, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
V. I. Danilov, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
Abstract A model is developed to describe the effect of impurities adsorbed by dislocation cores on the dislocation mobility in materials
with a high potential relief (Peierls barriers). It is shown that the statistical fluctuations in the impurity distribution,
which are due to the adsorption randomness, significantly change the conditions of dislocation kink formation. This model
explains and describes the qualitative phenomenon experimentally found in semiconductor crystals: the immobilization of dislocations
at stresses σ below a certain threshold value σunl(σ < σunl). An analytical solution is obtained based on an analogy with the well-studied and urgent problem of calculating the ruin
probability for insurance or other financial companies in the mathematical theory of mass service. A slight generalization
of the methods developed in the theory made it possible to calculate the degree of “spread” of the threshold stress due to
the random character of impurity distribution as well.
Content Type Journal Article
DOI 10.1134/S106377450906011X
Authors
B. V. Petukhov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The extinction effects of multiwave diffraction in imperfect crystals have been investigated. It is shown that the presence
of extinction in the direct diffraction channel may lead to errors in determining the relative phases of structural amplitudes
by the multiwave diffraction method (i.e., by interference with indirect excitation). The reason is that the dependence of
the reflection intensity on the structural amplitude in imperfect crystals is generally nonquadratic (as in the kinematic
theory), nonlinear (as in the dynamic theory), and is not even somewhat intermediate. These effects open up new possibilities
for using multiwave diffraction for the direct study of the extinction and, therefore, quantitatively characterize the imperfection
of crystal structures with known values and phases of structural amplitudes.
Content Type Journal Article
DOI 10.1134/S1063774509060054
Authors
V. E. Dmitrienko, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The effect of self-blocking (transformation of dislocations at zero external stress from sliding configurations into blocked
ones) was theoretically predicted and then found in Ni3(Al, Nb) and TiAl alloys. The physical reasons for self-blocking are revealed. The thermally activated dislocation flip from
a shallow potential relief valley into a deep one is shown to be the controlling process. It occurs through the formation
of a double kink with its subsequent reorientation, leading to the formation of an asymmetric kink and the extension of dislocation
along the preferred direction. The driving force of this process is calculated and its conditions are formulated. It is shown
on the basis of a set of experimental data that the multivalley character of the potential relief plays a key role in the
dislocation blocking and self-blocking. It is proven that both effects—the yield stress anomaly and self-blocking—have the
same nature: a two-valley potential relief of dislocation.
Content Type Journal Article
DOI 10.1134/S1063774509060121
Authors
B. A. Greenberg, Russian Academy of Sciences Institute of Metal Physics, Ural Division Yekaterinburg 620041 Russia
M. A. Ivanov, National Academy of Sciences of Ukraine Kurdjumov Institute of Metal Physics Kiev Ukraine
Abstract Helicases were shown to have common physical properties with rotary molecular motors, such as F0F1-ATP synthase and type I restriction-modification (RM) enzymes. The necessary conditions for action of molecular motors are
chirality, the presence of the C2 (or lower) symmetry axis within rather large atomic groups, and polarization properties. The estimates were made for the
material parameters of helicases, which translocate DNA due to moving chiral kinks without DNA cleavage and are characterized
by higher viscosity, low mobility, and smaller chiral kinetic coefficients than type II RM enzymes. This paper discusses the
efficiency of helicases with opposite polarities that drive DNA translocation in opposite directions.
Content Type Journal Article
DOI 10.1134/S1063774509060042
Authors
S. A. Pikin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The regularities of dislocation storage during the deformation of homogeneous polycrystalline solid solutions with different
degrees of solid-solution hardening have been studied and described. The effect of alloy concentration and test temperature
is considered. The role of different dislocation density components (average scalar dislocation density, excess density, and
dislocation density in walls and cells) is selected. Particular attention has been paid to the parameters of cellular substructure
measured at different test temperatures and alloying concentrations. The important role of the solid-solution hardening in
the regularities of dislocation storage is established.
Content Type Journal Article
DOI 10.1134/S1063774509060182
Authors
É. V. Kozlov, Tomsk State University of Architecture and Building Tomsk 634003 Russia
L. I. Trishkina, Tomsk State University of Architecture and Building Tomsk 634003 Russia
N. A. Koneva, Tomsk State University of Architecture and Building Tomsk 634003 Russia
Abstract Different aspects of applying the physical acoustics methods (in particular, internal friction method) in mechanics, optics,
and radiation solid-state physics are considered. The results of acoustic experiments in situ upon plastic deformation and
under the irradiation of crystals by high-energy (8 MeV) protons are discussed. The acoustic technique for studying the microplasticity
of solids in a wide range of vibrational stress amplitudes is described. An example of studying the acoustooptic interactions
in the defect structure of a wide-gap HgI2 semiconductor crystal is shown. The possibility of using acoustic measurements for investigating the mechanisms of brittle-ductile
transition in bcc alloys is discussed.
Content Type Journal Article
DOI 10.1134/S1063774509060170
Authors
B. K. Kardashev, Russian Academy of Sciences Ioffe Physical Technical Institute Politekhnicheskaya ul. 26 St. Petersburg 194021 Russia
Abstract The results of studying the new mechanisms of crystal lattice deformation and reorientation—forward + reverse (over alternative
systems) martensitic transformations in fcc metals (pure metals, austenitic steels, Ni3Al alloys)—are generalized. The experimental results lying in the basis of the concepts developed are briefly reviewed. The
atomic models of these transformations are presented. The mechanisms proposed make it possible to describe in a unified way
a number of plastic deformation phenomena: dislocation nucleation, mechanical twinning, and the formation of strain localization
bands with high-angle misorientation boundaries.
Content Type Journal Article
DOI 10.1134/S1063774509060145
Authors
A. N. Tyumentsev, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
A. D. Korotaev, Tomsk State University Tomsk 634050 Russia
V. M. Chernov, Bochvar High-Technology Research Institute of Inorganic Materials Moscow 123098 Russia
Abstract The factors affecting the band intensity in circular dichroism (CD) and absorption spectra (selection rules, point group of
structural position, and the electron density of the ground state of octahedrally coordinated d ion in absorbing medium) are considered. The intensities of CD and absorption bands are calculated and compared with the
experimental data. It is shown that the differences in the spatial inversion of the electric- and magnetic-dipole moment transformations
lead to a more rigorous validity of the symmetry selection rules and increase the resolution of peaks and transparency window
of medium absorption in CD spectra (in contrast to absorption ones). Some criteria for estimating the valence and structural
states of d ions are formulated.
Content Type Journal Article
DOI 10.1134/S1063774509060248
Authors
T. F. Veremeĭchik, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The change in the grain-boundary (GB) shape with an increase in temperature near the GB faceting-roughening phase transition
has been studied. The GB facet length decreases with an increase in temperature to complete facet disappearance. The facet
orientation is determined by the constrained coincidence site lattice (CCSL). Facets are located along close-packed CCSL planes.
Above the roughening temperature TR, the tangents to the faceted and rough GB portions at the point of emergence of the first-order ridge are located along the
close-packed CCSL planes (as facets below TR). The faceting-roughening phase transition is reversible. The presence of temperature hysteresis is indicative of first-order
phase transition.
Content Type Journal Article
DOI 10.1134/S1063774509060236
Authors
B. B. Straumal, Russian Academy of Sciences Institute of Solid State Physics Chernogolovka, Moscow oblast 142432 Russia
A. S. Gornakova, Russian Academy of Sciences Institute of Solid State Physics Chernogolovka, Moscow oblast 142432 Russia
V. G. Sursaeva, Russian Academy of Sciences Institute of Solid State Physics Chernogolovka, Moscow oblast 142432 Russia
Abstract A crowdion, which is a defect in a crystal structure, is described within the mechanics of continuous linear elastic medium.
In the continual approximation, the crowdion is defined, analogously with dislocations, as a singular “carrier” of the plastic
deformation of the medium and as a source of elastic deformation. The geometric and force parameters of this singularity are
associated with the characteristics of the lattice crowdion. The structure of the strain and stress fields of a crowdion in
an anisotropic elastic continuum is described in the general form, and explicit expressions for these fields in an isotropic
medium are derived.
Content Type Journal Article
DOI 10.1134/S1063774509060133
Authors
V. D. Natsik, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
S. N. Smirnov, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
Abstract The influence of weak electric fields on the magnetically induced mobility of individual dislocations in NaCl crystals has
been investigated. It is shown that the strong influence of an electric field on the magnetoplasticity, which is caused by
the transformation of impurity centers at dislocations from the diamagnetic state (Me++) to the paramagnetic state (Me+), has both bulk and surface components. The surface effect dominates over the bulk one in weak electric fields (E < 0.5 kV/m), which are insufficient for the exciting bulk electromigration of charged defects near dislocations. However,
the contribution of the surface effects becomes insignificant in comparison with the bulk processes in stronger fields E. Lacquering crystal faces to block the surface electromigration of defects excludes this stimulation component at any E. It is shown that dislocation motions occurring due to a rapid switching on an electromagnet also disappear in lacquered
samples. These effects observed may be related to the same surface electromigration of defects under the vortex electric fields
induced by switching on a magnetic field.
Content Type Journal Article
DOI 10.1134/S1063774509060091
Authors
V. I. Alshits, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. V. Darinskaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. A. Petrzhik, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The electro-elastic fields induced by the transversely 1D distribution of intrinsic strains in an arbitrary infinite piezoelectric
plate with metallized surfaces are determined. The results obtained generalize the well-known theory of internal stresses
in anisotropic purely elastic plates developed by Indenbom, Sil’vestrova, and Sirotin [1]. The coupled fields found in the
piezoelectric are expressed in terms of the 4D formalism and the corresponding generalized planar tensor of electro-elastic
moduli. It is shown that the limiting transitions from a piezoelectric plate to an unbounded medium and half-space lead to
identical formulas.
Content Type Journal Article
DOI 10.1134/S106377450906008X
Authors
V. I. Alshits, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
J. P. Nowacki, Polish-Japanese Institute of Information Technology 02-008 Warsaw Poland
A. Radowicz, Kielce University of Technology 25-314 Kielce Poland
Abstract The formation of radiation-damage regions (radiation-damage cascades) in vanadium crystallites with internal structures (intergrain
boundary) has been simulated by the molecular-dynamic method. The interatomic interaction is described within the embedded-atom
method. A relatively small number of clusters of intrinsic point defects (vacancies and self-interstitial atoms) are formed
both in ideal vanadium crystallites and in crystallites with boundaries after the relaxation of atomic-displacement cascades.
The evolutionary character of atomic-displacement cascades is determined in many respects by the presence of extended boundaries
in materials. The intergrain boundaries hinder the propagation of atomic-displacement cascades and store many radiation-induced
defects.
Content Type Journal Article
DOI 10.1134/S1063774509060157
Authors
S. G. Psakhie, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
K. P. Zolnikov, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
D. S. Kryzhevich, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
A. V. Zheleznyakov, Russian Academy of Sciences Institute of Strength Physics and Materials Science, Siberian Branch Tomsk 634021 Russia
V. M. Chernov, Bochvar High-Technology Research Institute of Inorganic Materials Moscow 123098 Russia
Abstract The plastic deformation of ultra-fine-grained aluminum subjected to equal-channel angular pressing has been studied at a temperature
below the superconducting transition point. The stress-strain curves σ(ɛ) for polycrystals and the effect of the superconducting
transition on the jump of flow stress ΔσNS have been investigated. It is shown that the grain refinement, along with the increase in the flow stress, leads to a correlated
change in the shapes of the dependences σ(ɛ) and ΔσNS(σ). The results obtained are explained by the features of dislocation accumulation in ultra-fine-grained polycrystals and
by the manifestation of the inertial properties of dislocations under low-temperature plastic deformation.
Content Type Journal Article
DOI 10.1134/S1063774509060194
Authors
Yu. Z. Estrin, Monash University Clayton Victoria Australia
N. V. Isaev, National Academy of Sciences of Ukraine Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
T. V. Grigorova, National Academy of Sciences of Ukraine Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
V. V. Pustovalov, National Academy of Sciences of Ukraine Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
V. S. Fomenko, National Academy of Sciences of Ukraine Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
S. É. Shumilin, National Academy of Sciences of Ukraine Verkin Institute for Low Temperature Physics and Engineering Kharkov 61103 Ukraine
Abstract The influence of a magnetic field on the microhardness of potassium acid phthalate has been studied for different magnetic
inductions, exposure times, sample orientations in a magnetic field, and impurity compositions of the crystals. It was shown
that the magnetic field effect is multiply repeated on the (010) face after relaxation. The influence of magnetic treatment
on ammonium, rubidium, thallium, and cesium acid phthalate crystals is analyzed. The reasons for the observed changes in the
crystal microhardness in the magnetic field are discussed.
Content Type Journal Article
DOI 10.1134/S1063774509060108
Authors
M. V. Koldaeva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
T. N. Turskaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
R. M. Zakalyukin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. V. Darinskaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The problem of critical size in ferroelectric crystals and films is considered within the mean-field theory. It is shown that,
when the boundary conditions are correctly chosen, the critical size can be either very small or even absent; i.e., ferroelectricity
can exist in one unit cell.
Content Type Journal Article
DOI 10.1134/S1063774509060029
Authors
V. M. Fridkin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract This paper reports on the results of the investigation of protein films that are based on alkaline phosphatase and glucose
oxidase enzymes and formed on the surface of the liquid subphase. The experimental studies have been performed using total
external reflection X-ray fluorescence spectrometry at the European Synchrotron Radiation Facility (Grenoble, France). The
self-organization processes that occur in protein systems on the surface of the liquid subphase under the conditions where
the protein molecules retain their mobility have been investigated using X-ray fluorescence measurements for the first time.
Content Type Journal Article
DOI 10.1134/S1063774509060030
Authors
S. I. Zheludeva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. N. Novikova, Russian Research Centre “Kurchatov Institute,” Kurchatov Centre for Synchrotron Radiation and Nanotechnology pl. Akademika Kurchatova 1 Moscow 123182 Russia
M. V. Kovalchuk, Russian Research Centre “Kurchatov Institute,” Kurchatov Centre for Synchrotron Radiation and Nanotechnology pl. Akademika Kurchatova 1 Moscow 123182 Russia
N. D. Stepina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
O. V. Konovalov, European Synchrotron Radiation Facility Grenoble BP-220 E-38043 France
É. A. Yurieva, Ministry of Health of the Russian Federation Moscow Research Institute of Pediatrics and Child Surgery ul. Taldomskaya 2 Moscow 124150 Russia
Abstract The features of structural and phase transitions during severe plastic deformation (in Bridgman anvils) of the amorphous Ti50Ni25Cu25 alloy have been studied by X-ray diffraction and transmission electron microscopy. Application of successively increasing
deformation has revealed three cycles of successive phase transitions from amorphous to crystalline state and vice versa.
The results obtained are explained in terms of the superposition of the different channels of elastic energy dissipation,
which are activated during severe plastic deformation.
Content Type Journal Article
DOI 10.1134/S1063774509060212
Authors
G. I. Nosova, Bardin Science State Center for Ferrous Metallurgy Kurdyumov Institute for Physical Metallurgy Moscow Russia
A. V. Shalimova, Bardin Science State Center for Ferrous Metallurgy Kurdyumov Institute for Physical Metallurgy Moscow Russia
R. V. Sundeev, Bardin Science State Center for Ferrous Metallurgy Kurdyumov Institute for Physical Metallurgy Moscow Russia
A. M. Glezer, Bardin Science State Center for Ferrous Metallurgy Kurdyumov Institute for Physical Metallurgy Moscow Russia
M. N. Pankova, Bardin Science State Center for Ferrous Metallurgy Kurdyumov Institute for Physical Metallurgy Moscow Russia
A. V. Shelyakov, Moscow Engineering Physics Institute (State University) Moscow 115409 Russia
Abstract Specimens of nanostructured titanium with different dopant concentrations were prepared by intense plastic deformation via
equal-channel-angular pressing. The low-temperature mechanical characteristics of the specimens subjected to active deformation
under uniaxial tension and compression were studied. The yield stress and the limit uniform deformation of nanostructured
and coarse-grained polycrystalline titanium were compared.
Content Type Journal Article
DOI 10.1134/S1063774509060224
Authors
E. D. Tabachnikova, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering pr. Lenina 47 Kharkov 61103 Ukraine
V. Z. Bengus, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering pr. Lenina 47 Kharkov 61103 Ukraine
A. V. Podol’skiĭ, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering pr. Lenina 47 Kharkov 61103 Ukraine
S. N. Smirnov, National Academy of Sciences of Ukraine B. Verkin Institute for Low Temperature Physics and Engineering pr. Lenina 47 Kharkov 61103 Ukraine
R. Z. Valiev, Ufa State Aviation Technical University Institute of Physics of Advanced Materials ul. K. Marksa 12 Ufa 450000 Russia
Abstract The orientation of the plane where the tangential electric field component becomes zero is indicated for any plane bulk electromagnetic
wave propagating in an infinite transparent medium of arbitrary anisotropy. Thus, the existence of this wave (bulk polariton)
in this plane (interface with an ideal conductor) is ensured. The characteristics of such polaritons of two independent branches
with coinciding wave normals (isonormal polaritons) or Poynting vector directions (isoray polaritons) are compared.
Content Type Journal Article
DOI 10.1134/S1063774509060066
Authors
V. I. Alshits, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. N. Lyubimov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Abstract The features of structure evolution during superplastic flow have been studied. It is established that stationary superplastic
flow deformation is implemented for the structural state in the material bulk, which corresponds to the dynamic stationary
behavior of the characteristics of structure elements. It is shown that the superplastic flow in the hardening and softening
stages occurs via dislocation slip in grains and grainboundary slip, respectively.
Content Type Journal Article
DOI 10.1134/S1063774509060200
Authors
M. M. Myshlyaev, Russian Academy of Sciences Institute of Solid State Physics ul. Institutskaya 2 Chernogolovka, Moscow oblast 142432 Russia
S. Yu. Mironov, Russian Academy of Sciences Institute of Metal Superplasticity Problems ul. Khalturina 39 Ufa 450001 Russia
E. V. Konovalova, Surgut State University pr. Lenina 1 Surgut 618412 Russia
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