Current research articles in the field of crystallography and crystall chemistry published in online journals.
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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:
Md. Alamgir Hossain, Musabbir A. Saeed, Ganna Gryn'ova, Douglas R. Powell, Jerzy Leszczynski
(Communication from CrystEngComm)
Md. Alamgir Hossain, CrystEngComm, 2010, DOI: 10.1039/c0ce00162g
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Guang-Ning Liu, Guo-Cong Guo, Feng Chen, Sheng-Ping Guo, Xiao-Ming Jiang, Chen Yang, Ming-Sheng Wang, Mei-Feng Wu, Jin-Shun Huang
(Communication from CrystEngComm)
Guang-Ning Liu, CrystEngComm, 2010, DOI: 10.1039/c0ce00292e
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Bo Chen, Xiuling Jiao, Dairong Chen
(Paper from CrystEngComm)
Bo Chen, CrystEngComm, 2010, DOI: 10.1039/c0ce00132e
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Shyam Karki, Tomislav Friscic, Laszlo Fabian, William Jones
(Communication from CrystEngComm)
Shyam Karki, CrystEngComm, 2010, DOI: 10.1039/c0ce00428f
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The content of this RSS Feed (c) The Royal Society of Chemistry
The title new compound, cis-[Cr(tmpcH)Cl2][ZnCl4]·MeOH (1) was prepared by using 1,4,8,11-tetrakis-(2-Methylpyridyl)-1,4,8,11-tetraazacyclotetradecane (tmpc) with Cr(III) and its structure and electronic transition bands were determined. The compound crystallizes in monoclinic
crystal system, space group P21/n with a/Å = 16.9284(12), b/Å = 12.9024(9), c/Å = 20.0535(15), β/º = 109.6790(10), Z = 4. In the X-ray structure of the complex, it was found that the ligand bonds with Cr(III) through exo-coordination to form
an octahedral geometry. The electronic spectral data also show that even in the solution state, the compound preserves a six
coordinated structure around the metal ion as two bands were observed in the visible region of the spectra. The presence of
cis-geometrical configuration in the compound was confirmed by the IR spectral studies.
Graphical Abstract
[Cr(tmpcH)Cl2][ZnCl4]·MeOH, which was prepared by using 1,4,8,11-tetrakis-(2-methylpyridyl)-1,4,8,11-tetraazacyclo- tetradecane (tmpc) with Cr(III), exhibits cis-geometrical configuration, where the ligand bonded with Cr(III) through exo-coordination to form an octahedral geometry
.
Content Type Journal Article
DOI 10.1007/s10870-010-9870-z
Authors
Jayanthi Narayanan, División de Ingeniería en Informática, Universidad Politécnica del Valle de México, Av. Mexiquense, Tultitlan, Estado de Mexico 54910, Mexico
Martha Elena Sosa-Torres, División de Estudios de Posgrado, Facultad de Química, Universidad Nacional Autónoma de México, Cd. Universitaria, 04510 Mexico, D.F., Mexico
Herbert Höpfl, Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, Cuernavaca, 62209 Morelos Mexico
Fera Luciawati, Luke T. Higham, Christopher R. Strauss, Janet L. Scott
(Paper from CrystEngComm)
Fera Luciawati, CrystEngComm, 2010, DOI: 10.1039/c003571h
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Wenjing Liu, Zhaoyang Li, Ning Wang, Xiaoxu Li, Zhiqiang Wei, Shantang Yue, Yingliang Liu
(Paper from CrystEngComm)
Wenjing Liu, CrystEngComm, 2010, DOI: 10.1039/c0ce00077a
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Xinzheng Lan, Yang Jiang, Huangming Su, Shanying Li, Di Wu, Xinmei Liu, Tingting Han, Ling Han, Kaixuan Qin, Honghai Zhong, Xiangmin Meng
(Paper from CrystEngComm)
Xinzheng Lan, CrystEngComm, 2010, DOI: 10.1039/c0ce00093k
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Malabika Nayak, Sohini Sarkar, Susanta Hazra, Hazel A. Sparkes, Judith A. K. Howard, Sasankasekhar Mohanta
(Paper from CrystEngComm)
Malabika Nayak, CrystEngComm, 2010, DOI: 10.1039/c0ce00158a
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The content of this RSS Feed (c) The Royal Society of Chemistry
Yingnan Wang, Quanqin Dai, Xinyi Yang, Bo Zou, Dongmei Li, Bingbing Liu, Michael Z. Hu, Guangtian Zou
(Paper from CrystEngComm)
Yingnan Wang, CrystEngComm, 2010, DOI: 10.1039/c004459h
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Kai Liu, Yuhua Zheng, Guang Jia, Mei Yang, Yeju Huang, Hongpeng You
(Paper from CrystEngComm)
Kai Liu, CrystEngComm, 2010, DOI: 10.1039/c0ce00211a
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Karah E. Knope, Christopher L. Cahill
(Paper from CrystEngComm)
Karah E. Knope, CrystEngComm, 2010, DOI: 10.1039/c0ce00231c
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The content of this RSS Feed (c) The Royal Society of Chemistry
Jun Geng, Xiang-Dong Jia, Jun-Jie Zhu
(Paper from CrystEngComm)
Jun Geng, CrystEngComm, 2010, DOI: 10.1039/c0ce00180e
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Xiaojun Zhang, Aixia Gu, Guangfeng Wang, Bin Fang, Qingyu Yan, Jixin Zhu, Ting Sun, Jan Ma, Huey Hoon Hng
(Paper from CrystEngComm)
Xiaojun Zhang, CrystEngComm, 2010, DOI: 10.1039/c003791p
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Tomohiko Nakajima, Tetsuo Tsuchiya, Toshiya Kumagai
(Paper from CrystEngComm)
Tomohiko Nakajima, CrystEngComm, 2010, DOI: 10.1039/c0ce00220h
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Jian-Jun Zhang, Cynthia S. Day, Abdessadek Lachgar
(Paper from CrystEngComm)
Jian-Jun Zhang, CrystEngComm, 2010, DOI: 10.1039/c004119j
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Yu Wang, Yige Wang, Pengpeng Cao, Yanni Li, Huanrong Li
(Paper from CrystEngComm)
Yu Wang, CrystEngComm, 2010, DOI: 10.1039/c0ce00014k
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Guodong Liu, Xiuling Jiao, Zhenhua Qin, Dairong Chen
(Paper from CrystEngComm)
Guodong Liu, CrystEngComm, 2010, DOI: 10.1039/c0ce00084a
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The content of this RSS Feed (c) The Royal Society of Chemistry
4-Chlorobenzoic acid reacts with silver oxide and 1-(2-aminoethyl)piperidine to give a dinuclear silver(I) complex, [Ag2(C7H4ClO2)2(C7H16N2)2]. The complex was characterized by elemental analysis and X-ray diffraction. The complex crystallizes in the triclinic space
group P−1 with unit cell dimensions a = 6.8550(10), b = 8.7370(10), c = 13.859(2) Å, α = 73.213(3), β = 87.945(3), γ = 77.050(3)°, V = 774.09(18) Å3, Z = 1, R1 = 0.0386, and wR2 = 0.0791. The dimeric Ag complex is located on an inversion center. The Ag atom in the complex is three-coordinated by two
N atoms from two 1-(2-aminoethyl)piperidine ligands and by one O atom of a 4-chlorobenzoate ligand, forming a triangular coordination.
In the crystal structure, the molecules are linked through intermolecular N–H···O hydrogen bonds, forming chains running along
the a axis. The complex shows high cytotoxic property to both normal and carcinoma cells.
Graphical Abstract
The synthesis, crystal structure and cytotoxic property of a new silver(I) complex has been presented.
Content Type Journal Article
DOI 10.1007/s10870-010-9867-7
Authors
Nong Wang, School of Chemical and Biological Engineering, Lanzhou Jiaotong University, Lanzhou, 730070 People’s Republic of China
Bo Li, School of Chemical and Biological Engineering, Lanzhou Jiaotong University, Lanzhou, 730070 People’s Republic of China
The structures of two polymorphs of the anhydrous cocrystal adduct of bis(quinolinium-2-carboxylate) DL-malic acid, one triclinic
the other monoclinic and disordered, have been determined at 200 K. Crystals of the triclinic polymorph 1 have space group P-1, with Z = 1 in a cell with dimensions a = 4.4854(4), b = 9.8914(7), c = 12.4670(8) Å, α = 79.671(5), β = 83.094(6), γ = 88.745(6)°. Crystals of the monoclinic polymorph 2 have space group P21/c, with Z = 2 in a cell with dimensions a = 13.3640(4), b = 4.4237(12), c = 18.4182(5) Å, β = 100.782(3)°. Both structures comprise centrosymmetric cyclic hydrogen-bonded quinolinic acid zwitterion
dimers [graph set R22(10)] and 50% disordered malic acid molecules which lie across crystallographic inversion centres. However, the oxygen atoms
of the malic acid carboxylic groups in 2 are 50% rotationally disordered whereas in 1 these are ordered. There are similar primary malic acid carboxyl O–H···Oquinaldic acid hydrogen-bonding chain interactions in each polymorph, extended into two-dimensional structures but in 1 this involves centrosymmetric cyclic head-to-head malic acid hydroxyl-carboxyl O–H···O interactions [graph set R22(10)] whereas in 2 the links are through single hydroxy-carboxyl hydrogen bonds.
Graphical Abstract
The structure determinations of two crystal polymorphs of the 2:1 adduct of quinolinium-2-carboxylate with DL-malic acid has
shown one to be triclinic and ordered while in the second monoclinic form the carboxylic acid groups of the malic acid moiety
are disordered.
Content Type Journal Article
DOI 10.1007/s10870-010-9871-y
Authors
Graham Smith, Faculty of Science and Technology, Queensland University of Technology, G.P.O. Box 2434, Brisbane, QLD 4001, Australia
Urs D. Wermuth, School of Biomolecular and Physical Sciences, Griffith University, Nathan, QLD 4111, Australia
Using 1,4,8,11-tetraazacyclotetradecane (cyclam) as a template, two new layered zincophosphites, Zn(HPO3)2·0.5(C10H28N4) (1) and Zn2(HPO3)3·0.5(C10H28N4) (2), were synthesized and characterized by single crystal X-ray diffraction. The two new compounds crystallize in the triclinic
system with the space group P − 1 and the cell parameters: a = 8.3130 Å, b = 8.7289 Å, c = 9.0055 Å, α = 106.90(1), β = 95.56(1), γ = 105.30(1), V = 592.31 Å3, Z = 2 for 1 and a = 9.0406 Å, b = 9.4234 Å, c = 9.4519 Å, α = 91.19(1), β = 100.73(1), γ = 106.85(1), V = 754.82 Å3, Z = 2 for 2. Both structures are described in terms of phosphometallic slabs hosting the cyclam cation.
Graphical Abstract
Both new compounds Zn(HPO3)2·0.5(C10H28N4) and Zn2(HPO3)3·0.5(C10H28N4) consist in zincophosphite slabs hosting the tetraprotonated organic cyclam (C10H28N4)4+.
Content Type Journal Article
DOI 10.1007/s10870-010-9868-6
Authors
Ilham Halime, Laboratoire d’Ingénierie des Matériaux Organométalliques et Moléculaires, Unité associée au CNRST (URAC 19), Faculté des Sciences Dhar El Mahraz, Université Sidi Mohamed Ben Abdellah, Atlas, B.P.1796, 30000 Fès, Morocco
Abdoulillah Bezgour, Laboratoire d’Ingénierie des Matériaux Organométalliques et Moléculaires, Unité associée au CNRST (URAC 19), Faculté des Sciences Dhar El Mahraz, Université Sidi Mohamed Ben Abdellah, Atlas, B.P.1796, 30000 Fès, Morocco
Mohammed Fahim, Faculté des Sciences, Université Moulay Ismail, Meknès, Morocco
Michal Dusek, Institute of Physics, Na Slovance 2, 182 21 Praha 8, Czech Republic
Karla Fejfarova, Institute of Physics, Na Slovance 2, 182 21 Praha 8, Czech Republic
Mohammed Lachkar, Laboratoire d’Ingénierie des Matériaux Organométalliques et Moléculaires, Unité associée au CNRST (URAC 19), Faculté des Sciences Dhar El Mahraz, Université Sidi Mohamed Ben Abdellah, Atlas, B.P.1796, 30000 Fès, Morocco
Brahim El Bali, Laboratory of Mineral Solid and Analytical Chemistry (LMSAC), Department of Chemistry, Faculty of Sciences, University Mohamed I, Po. Box 717, 60000 Oujda, Morocco
Chih-Chieh Wang, Fang-Chen Liu, Chih-Kai Chiu, You Song, Shih-Chi Wang, Yu Wang, Gene-Hsiang Lee, Hwo-Shuenn Sheu, En-Che Yang
(Paper from CrystEngComm)
Chih-Chieh Wang, CrystEngComm, 2010, DOI: 10.1039/c0ce00111b
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Haitao Xu, Gergely Juhasz, Kazunari Yoshizawa, Masashi Takahashi, Shinji Kanegawa, Osamu Sato
(Communication from CrystEngComm)
Haitao Xu, CrystEngComm, 2010, DOI: 10.1039/c0ce00376j
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The content of this RSS Feed (c) The Royal Society of Chemistry
Jing Li, Chang-Chun Ji, Zhen-Zhong Lu, Tian-Wei Wang, You Song, Yi-Zhi Li, He-Gen Zheng, Zijian Guo, Stuart R. Batten
(Paper from CrystEngComm)
Jing Li, CrystEngComm, 2010, DOI: 10.1039/c002090g
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The content of this RSS Feed (c) The Royal Society of Chemistry
Hai Fan, Shiyun Ai, Peng Ju
(Paper from CrystEngComm)
Hai Fan, CrystEngComm, 2010, DOI: 10.1039/c0ce00050g
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The content of this RSS Feed (c) The Royal Society of Chemistry
Lai-Ping Zhang, Jian-Fang Ma, Yuan-Yuan Pang, Ji-Cheng Ma, Jin Yang
(Paper from CrystEngComm)
Lai-Ping Zhang, CrystEngComm, 2010, DOI: 10.1039/c0ce00181c
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Ru-Xin Yao, Zheng-Ming Hao, Cai-Hong Guo, Xian-Ming Zhang
(Paper from CrystEngComm)
Ru-Xin Yao, CrystEngComm, 2010, DOI: 10.1039/c0ce00144a
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The content of this RSS Feed (c) The Royal Society of Chemistry
A new coordination polymer [Ni2(L)(H2btec)]n, (1) was obtained from the reaction of NiSO4·6H2O, macrocyclic ligand 3,6,9,17,20,23-hexaaza-29,30-dihydroxy-13,27-di-tert-butyl-tricyclo[23,3,1,111,15]triaconta-1(28),11,13,15(30),25,26-hexaene (H2L), and 1,2,4,5-benzenetetracarboxylic acid (H4btec) in methanol. Its structure was determined by X-ray diffraction analysis. The crystal is monoclinic C2/c space group with cell parameters a = 20.4923(3) Å, b = 14.2389(3) Å, c = 14.5130(2) Å, β = 97.441(2)°, V = 4199.05(12) Å3, and Z = 8. The X-ray analysis shows that each Ni (II) cation is six-coordinated by an O3N3 donor set. The macrocyclic complex [Ni2L] 2+ are bridged by H2btec2− anions to form 1D chains, which are further joined via N–H···O hydrogen bonds to yield a 3D supramolecular structure. Thermogravimetric
analysis (TGA) for the complex is discussed.
Graphical Abstract
The macrocyclic complexes [Ni2L] 2+ are bridged by H2btec2− anions to form 1D chains, which are further joined via N—H···O hydrogen bonds to yield a 3D supramolecular structure.
Content Type Journal Article
DOI 10.1007/s10870-010-9874-8
Authors
Ying-Yin Jiang, Key Lab of Polyoxometalate Science, Department of Chemistry, Northeast Normal University, Changchun, 130024 People’s Republic of China
Jian-Fang Ma, Key Lab of Polyoxometalate Science, Department of Chemistry, Northeast Normal University, Changchun, 130024 People’s Republic of China
Ying-Ying Liu, Key Lab of Polyoxometalate Science, Department of Chemistry, Northeast Normal University, Changchun, 130024 People’s Republic of China
Jin Yang, Key Lab of Polyoxometalate Science, Department of Chemistry, Northeast Normal University, Changchun, 130024 People’s Republic of China
Christopher J. Adams, Amy L. Gillon, Matteo Lusi, A. Guy Orpen
(Paper from CrystEngComm)
Christopher J. Adams, CrystEngComm, 2010, DOI: 10.1039/c0ce00230e
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The content of this RSS Feed (c) The Royal Society of Chemistry
Yong-Cong Ou, Zhuo-jia Lin, Ming-Liang Tong
(Communication from CrystEngComm)
Yong-Cong Ou, CrystEngComm, 2010, DOI: 10.1039/c004258g
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The content of this RSS Feed (c) The Royal Society of Chemistry
Xiaomin Li, Jin Zhong Niu, Huaibin Shen, Weiwei Xu, Hongzhe Wang, Lin Song Li
(Paper from CrystEngComm)
Xiaomin Li, CrystEngComm, 2010, DOI: 10.1039/c0ce00025f
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The content of this RSS Feed (c) The Royal Society of Chemistry
Dawei Wang, Yang Liu, Tianyan You
(Communication from CrystEngComm)
Dawei Wang, CrystEngComm, 2010, DOI: 10.1039/c0ce00096e
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The content of this RSS Feed (c) The Royal Society of Chemistry
Ya-Li Wang, Min Guo, Mei Zhang, Xi-Dong Wang
(Communication from CrystEngComm)
Ya-Li Wang, CrystEngComm, 2010, DOI: 10.1039/c0ce00201a
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The content of this RSS Feed (c) The Royal Society of Chemistry
The hydrogen bonded cocrystals of rac-ibuprofen with cocrystal former 2-aminopyrimidine was synthesized and characterized in term of crystal engineering and supramolecular
chemistry. Pharmaceutical cocrystal (PCC) of rac-ibuprofen was prepared by solvent-free grinding and suitable crystals grown from solution and characterized by single crystal
X-ray crystallography. The structure adopted both supramolecular heterosynthons and homosynthons in addition to some other
non–covalent motifs.
Graphical Abstract
The hydrogen bonded cocrystals of rac-ibuprofen with cocrystal former 2-aminopyrimidine 1 was synthesized and characterized in term of crystal engineering and supramolecular chemistry. Pharmaceutical cocrystal (PCC)
of rac-ibuprofen was prepared by solvent-free grinding and suitable crystals grown from solution and characterized by single crystal
X-ray crystallography. The structure adopted both supramolecular heterosynthons and homosynthons in addition to some other
non-covalent motifs
.
Content Type Journal Article
DOI 10.1007/s10870-010-9872-x
Authors
Solhe F. Alshahateet, Department of Chemistry, Mutah University, P.O. Box 7, Mutah 61710 Al Karak, Jordan
The title compound, C8H9N3O4S × 1/2(H2O), which is an impurity found in a drug lamivudine, crystallizes in the hexagonal space group P62 with a = 10.208(1) Å and c = 18.073(2) Å. Such a rare packing is constructed by the hierarchical network of hydrogen bonds,
which connect the molecules into chains, then into pairs of chains, and neighboring chains, oriented at the angle of 60°,
make the final packing mode. The molecule exists in the crystal as the zwitterion, with negative charged carboxylate and positive
ammonio groups. The oxathiolane ring is close to an envelope conformation, and both pyrimidine and carboxylate substituent
are in the equatorial positions.
Graphical Abstract
The hexagonal packing is constructed by the hierarchical network of hydrogen bonds, which connect the molecules into chains,
then into pairs of chains, and neighboring chains, oriented at the angle of 60°, make the final packing mode.
Content Type Journal Article
DOI 10.1007/s10870-010-9866-8
Authors
Grzegorz Dutkiewicz, Department of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
C. S. Chidan Kumar, Department of Studies in Chemistry, University of Mysore, Manasagangotri, 570 006 Mysore India
H. S. Yathirajan, Department of Studies in Chemistry, University of Mysore, Manasagangotri, 570 006 Mysore India
B. Narayana, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, 574 199 India
Maciej Kubicki, Department of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland
Crystal structures of anti-migraine drug almotriptan were crystallized with oxalic acid (I) and with terephthalic acid (II) and their crystal structures and molecular associations were determined using X-ray diffraction methods. Crystals of both
(I) and (II) are monoclinic, space group P21/c, with a = 5.6270(4) Å, b = 27.6419(19) Å, c = 13.6228(9) Å, β = 93.057(1)°, V = 2115.9(3) Å3, Z = 4 (I) and a = 13.3756(15) Å, b = 15.6065(17) Å, c = 10.7238(12) Å, β = 98.017(2)°, V = 2216.7(4) Å3, Z = 4 (II). In almotriptan oxalate {systematic name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonyl-methyl)-1H-indol-3-yl]-ethanaminium semioxalate}, C17H26N3O2S+, C2HO4−, (I) and in almotriptan hemi terephthalate hydrate {systematic name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonyl-methyl)-1H-indol-3-yl]-ethanaminium hemi terephthalate monohydrate}, C17H26N3O2S+, 0.5(C8H4O42−), H2O, (II), both the almotriptan cations form a trimer with the corresponding anions via N–H···O hydrogen bonds. In (I), the oxalate salt is monoprotonated and in (II), the terephthalic acid is located across the inversion centre and exists as doubly protonated anion. In (I), the cation
and anion are interlinked by the N–H···O and O–H···O hydrogen bonds into continuous two-dimensional layers generate an R66(34) hydrogen-bonded motif tetramers running parallel to the (0 0 1) plane. In (II), the cation and water form a centrosymmetric
tetramer of R44(22) hydrogen-bonded motif via N–H···O and O–H···O hydrogen bonds and further cross-linked by centrosymmetric anions to form
an infinite three-dimensional supramolecular hydrogen-bonded networks.
Graphical Abstract
In the present study, we have determined the crystal structures of almotriptan with oxalate and terephthalate anions.
.
Content Type Journal Article
DOI 10.1007/s10870-010-9875-7
Authors
B. Sridhar, Laboratory of X-Ray Crystallography, Indian Institute of Chemical Technology (IICT), Room No. 150, Hyderabad, 500 607 India
K. Ravikumar, Laboratory of X-Ray Crystallography, Indian Institute of Chemical Technology (IICT), Room No. 150, Hyderabad, 500 607 India
H. Krishnan, S M S Pharma Research Centre, Hyderabad, 500 038 India
A. N. Singh, S M S Pharma Research Centre, Hyderabad, 500 038 India
S-methyl 2-(5-chloro-2-oxoindolin-3-ylidene)hydrazinecarbodithioate (SM5ClISA) has been prepared from S-methyldithiocarbazate and 5-chloroisatin. The compound crystallized in monoclinic crystal system with space group P 21/n, Z = 4, V = 1201.85(7) Å3 and unit cell parameters a = 6.5466(2) Å, b = 7.5056(3) Å, c = 24.6509(8) Å, α = γ = 90° and β = 97.1434(18)°. The crystal structure reveals that the compound exists in the thione form with the chlorine occupies the
fifth position in the isatin ring with the bond length of 1.739(2) Å. The 5-chloroisatin moiety is trans with respect to the C3–N2 and C3–S4 bonds whereas the methyl group of the dithiocarbazate moiety is cis with respect to the C3–N2 and C3–S5 bonds.
Graphical Abstract
The crystal structure of S-methyl 2-(5-chloro-2-oxoindolin-3-ylidene)hydrazinecarbodithioate
.
Content Type Journal Article
DOI 10.1007/s10870-010-9869-5
Authors
Mohd Abdul Fatah Abdul Manan, Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 UiTM Shah Alam, Selangor, Malaysia
M. Ibrahim M. Tahir, Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor Malaysia
Karen A. Crouse, Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor Malaysia
David J. Watkin, Chemical Chemistry Research Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QA UK
Two new hydrazone compounds with the formulae C15H12Br2N2O3·CH3OH (1) and C15H12Cl2N2O2 (2), were prepared and characterized by elemental analysis, IR spectra and single-crystal X-ray determination. Compound (1)
crystallizes in the triclinic space group P-1 with unit cell dimensions a = 7.654(1) Å, b = 13.801(2) Å, c = 16.904(2) Å, α = 90.772(2)o, β = 101.721(2)o, γ = 95.891(2)o, V = 1738.1(4) Ǻ3, Z = 4, R1 = 0.0495 and wR2 = 0.1161. Compound (2) crystallizes in the triclinic space group P-1 with unit cell dimensions a = 8.296(1) Å, b = 12.987(2) Å, c = 14.121(2) Å, α = 88.922(2)o, β = 87.960(2)o, γ = 84.130(2)o, V = 1512.3(4) Ǻ3, Z = 4, R1 = 0.0526 and wR2 = 0.1220. The single crystal structure analysis indicates that compound (1) consists of two nearly coplanar hydrazone molecules
and two methanol molecules which link to the hydrazone molecules through O–H···O hydrogen bonds, while compound (2) consists
of two independent distorted hydrazone molecules. In the crystal structure of (1), adjacent two hydrazone molecules are linked
with methanol molecules through intermolecular hydrogen bonds of O–H···O and N–H···O, forming a dimer. In the crystal structure
of (2), molecules are linked through intermolecular N–H···O hydrogen bonds, forming chains running along the a axis.
Index Abstract
Two new hydrazone derivatives were prepared and characterized by elemental analysis, IR spectra and single-crystal X-ray determination.
Both structures are stabilized by intermolecular O–H···O and/or N–H···O hydrogen bonds and weak π···π interactions. The biological
tests indicate that both compounds are excellent antibacterial materials.
Content Type Journal Article
DOI 10.1007/s10870-010-9873-9
Authors
San-Jun Peng, College of Chemistry and Biological Engineering, Changsha University of Science and Technology, Changsha, 410114 People’s Republic of China
Two new lanthanide coordination polymers, [Ln2(APA)2(HAPA)2(phen)2]n [Ln = Pr (1), Eu (2); H2APA = 5-aminoisophthalic acid, phen = 1,10-Phenanthroline] have been synthesized by hydrothermal method, and characterized
by single crystal X-ray diffraction, elemental analysis and IR spectra. Crystallographic data show that complexes 1 and 2 both crystallize in a triclinic system, space group
P
-
1
. The titled compounds own 2-D herringbone structures which are further constructed to form 3-D supramolecular structures
by N–H···O and O–H···O hydrogen bondings. The thermogravimetric analyses were carried out to examine the thermal stability
of the title complexes. And the photoluminescence property of 2 was investigated.
Index Abstract
In the title complexes 5-aminoisophthalic acids link the lanthanide ions to 2-D herringbone structures which are further constructed
to form 3-D supramolecular structures. Two 3-D lanthanide supramolecular coordination polymers with high thermal stability
have been synthesized by hydrothermal method.
Content Type Journal Article
DOI 10.1007/s10870-010-9863-y
Authors
Chong-Bo Liu, College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang, 330063 People’s Republic of China
Xing-Hua Tang, College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang, 330063 People’s Republic of China
Yuan Ding, College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang, 330063 People’s Republic of China
Hong-Ying Shu, College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang, 330063 People’s Republic of China
Zhi-Min Huang, College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang, 330063 People’s Republic of China
Thiosemicarbazides and their derivatives are well known for their use in biological activity and many applications in pharmaceutical
and industrial fields. The cyclization of 1-benzoyl-4-(2-nitrophenyl)-3-thiosemicarbazide (BNPTSC) in dimethylformamide (DMF)
medium furnished N-(2-nitrophenyl)-5-phenyl-1,3,4-oxadiazole-2-amine (NPPOA). The chemical structure of the above substituted 1,3,4-oxadiazole
has been assigned by IR, mass and X-ray diffraction studies. The XRD studies reveal the presence of four types of hydrogen
bonds (N–H···O, N–H···N, C–H···O, C–H···N) in the crystal packing. The crystal system was found to be orthorhombic with a
space group Pca2(1) and the unit cell dimensions are: a = 26.873(3) Å, b = 6.0827(7) Å, c = 7.8502(10) Å, α = 90°, β = 90°, γ = 90° and Z = 4.
Graphical Abstract
The cyclizaton of 1-benzoyl-4-(2-nitrophenyl)-3-thiosemicarbazide in dimethylformamide (DMF) medium furnished N-(2-nitrophenyl)-5-phenyl-1,3,4-oxadiazole-2-amine (NPPOA). The chemical structure of the above substituted 1,3,4,-oxadiazole
has been assigned by IR, mass and X-ray diffraction studies. The XRD studies reveal the presence of four types of hydrogen
bonds (N–H···O, N–H···N, C–H···O, C–H···N) in the crystal packing. The crystal system was found to be orthorhombic with a
space group Pca2(1) and the unit cell dimensions are: a = 26.873(3) Å, b = 6.0827(7) Å, c = 7.8502(10) Å, α = 90°, β = 90°, γ = 90° and Z = 4.
Content Type Journal Article
DOI 10.1007/s10870-010-9836-1
Authors
A. V. Aparna, Department of Chemistry, Nizam College, Osmania University, Hyderabad, 500001 India
Ch. Sarala Devi, Department of Chemistry, Nizam College, Osmania University, Hyderabad, 500001 India
A. Padmaja, Department of Chemistry, Nizam College, Osmania University, Hyderabad, 500001 India
B. Sireesha, Department of Chemistry, PG College of Science, Osmania University, Hyderabad, 500004 India
P. Raghavaiah, School of Chemistry, University of Hyderabad, Hyderabad, 500046 India
Cheng-Peng Li, Jing Chen, Miao Du
(Paper from CrystEngComm)
Cheng-Peng Li, CrystEngComm, 2010, DOI: 10.1039/c003738a
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Stephen Moggach, Simon Parsons
(Editorial from CrystEngComm)
Stephen Moggach, CrystEngComm, 2010, 12, 2515 DOI: 10.1039/c0ce90003f
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Norwid-Rasmus Behrnd, Gael Labat, Paloth Venugopalan, Jurg Hulliger, Hans-Beat Burgi
(Paper from CrystEngComm)
Norwid-Rasmus Behrnd, CrystEngComm, 2010, DOI: 10.1039/b926652f
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Hua-Qiao Tan, Wei-Lin Chen, Ding Liu, Yang-Guang Li, En-Bo Wang
(Communication from CrystEngComm)
Hua-Qiao Tan, CrystEngComm, 2010, DOI: 10.1039/c0ce00104j
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Sheng Hu, Ze-Ming Zhang, Zhao-Sha Meng, Zhuo-Jia Lin, Ming-Liang Tong
(Paper from CrystEngComm)
Sheng Hu, CrystEngComm, 2010, DOI: 10.1039/c0ce00141d
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Liqiao Chen, Hongquan Zhan, Xianfeng Yang, Zhaoyong Sun, Jun Zhang, Dan Xu, Chaolun Liang, Mingmei Wu, Jiye Fang
(Paper from CrystEngComm)
Liqiao Chen, CrystEngComm, 2010, DOI: 10.1039/c005097k
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Christopher J. Adams, Mairi F. Haddow, Matteo Lusi, A. Guy Orpen
(Paper from CrystEngComm)
Christopher J. Adams, CrystEngComm, 2011, DOI: 10.1039/c0ce00020e
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The novel dimeric manganese-substituted polyoxotungstate Na10[(α-B-ZnW9O34)2W2Mn2(H2O)2](OH)2·34H2O (1) has been designed and synthesized from the hydrothermal reaction of Na2WO4·2H2O, MnCl2·4H2O, and ZnCl2 in a Teflon-lined stainless steel autoclave at 140°. X-ray diffraction analysis results reveal that compound (1) crystallizes in the monoclinic system, space group P2(1)/n, with a = 13.0901(3) Å, b = 17.8242(4) Å, c = 21.2401(5) Å, β = 93.6380(10)°, Z = 1, V = 4945.8(2) Å3, F(000) = 5244, Dc = 3.974 g/cm−3, μ(Mo-Kα) = 2.4037 cm−1, λ(Mo-Kα) = 0.71073 Å. The structure was refined to R = 0.0631 and wR = 0.1532. The polyoxoanion of [(α-B-ZnW9O34)2W2Mn2(H2O)2]8− consist of two Keggin lacunary α-B-ZnW9O3412− moieties linked via a rhomblike W2Mn2O16 group leading to a sandwich-type structure.
Graphical Abstract
The new dimeric polyoxotungstate Na10[(α-B-ZnW9O34)2W2Mn2(H2O)2](OH)2·34H2O (1) has been designed and synthesized from the hydrothermal reaction of Na2WO4·2H2O, MnCl2·4H2O, and ZnCl2 in a Teflon-lined stainless steel autoclave at 140°. X-ray diffraction analysis results reveal that the polyoxoanion of [(α-B-ZnW9O34)2W2Mn2(H2O)2]8− consists of two Keggin lacunary α-B-ZnW9O3412− moieties linked via a rhomblike W2Mn2O16 group leading to a sandwich-type structure.
Content Type Journal Article
DOI 10.1007/s10870-010-9861-0
Authors
Ying Liu, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Jianmin Dou, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Daqi Wang, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Xianxi Zhang, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Dacheng Li, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Yingchun Jia, Department of Chemistry, Liaocheng University, Liaocheng, 252000 China
Lei Hou, Wen-Juan Shi, Yao-Yu Wang, Bo Liu, Wen-Huan Huang, Qi-Zhen Shi
(Paper from CrystEngComm)
Lei Hou, CrystEngComm, 2010, DOI: 10.1039/c0ce00167h
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Deyun Ma, Weixia Wang, Yingwei Li, Jing Li, Carole Daiguebonne, Guillaume Calvez, Olivier Guillou
(Paper from CrystEngComm)
Deyun Ma, CrystEngComm, 2010, DOI: 10.1039/c0ce00135j
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Goutam Kumar Kole, Geok Kheng Tan, Jagadese J. Vittal
(Paper from CrystEngComm)
Goutam Kumar Kole, CrystEngComm, 2011, DOI: 10.1039/c0ce00224k
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Kwang-Ming Lee, Ching-Kuan Lee, Ivan J. B. Lin
(Paper from CrystEngComm)
Kwang-Ming Lee, CrystEngComm, 2010, DOI: 10.1039/c0ce00105h
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C. Lu, R. H. Lipson
(Paper from CrystEngComm)
C. Lu, CrystEngComm, 2010, DOI: 10.1039/c0ce00029a
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Xiu-Jian Wang, Ting-Hong Huang, Lin-Hua Tang, Zhong-Min Cen, Qing-Ling Ni, Liu-Cheng Gui, Xuan-Feng Jiang, Hong-Ke Liu
(Paper from CrystEngComm)
Xiu-Jian Wang, CrystEngComm, 2010, DOI: 10.1039/c0ce00110d
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Dipyridylamine has been coupled with phenyl groups to yield new organic ligands. During the course of one reaction a lithium
salt of dipyridylamine was isolated as the product. These new compounds were characterized by single crystal X-ray diffraction,
which reveals that π–π stacking interactions as well as hydrogen bonding permeate the isolated compounds in the solid state.
BrPhDPA, compound 1, crystallizes in the monoclinic P21 space group with cell parameters a = 5.8291(1), b = 8.8504(2), c = 13.2341(3) Å and β = 91.928(1)°. 3-ThPh(DPA)2, compound 4, crystallizes in the orthorhombic C2/c space group with cell parameters a = 14.8033(7), b = 11.4124(4), c = 16.11780(7) Å and β = 115.911(3)°. Finally the lithium salt, [Li(HDPA)(H2O)2](H2DPA)(Cl)2(H2O), compound 5, crystallizes in the monoclinic Cmcm space group with cell parameters a = 14.043(3), b = 12.370(3) and c = 13.389(3) Å.
Index Abstract
Aromatic derivatives of dipyridylamine have been isolated and crystallographically characterized, showing π–π stacking and
C–H···π interactions and an interesting Li+ coordination compound.
Content Type Journal Article
DOI 10.1007/s10870-010-9862-z
Authors
Ana de Bettencourt-Dias, Department of Chemistry, University of Nevada, Reno, NV 89557, USA
Rose M. Beeler, Department of Chemistry, University of Nevada, Reno, NV 89557, USA
Sharon S. Tse, Department of Chemistry, Syracuse University, Syracuse, NY 13244, USA
A new mixed-ligand complex of [Mg(H2O)2(phen)(HBDC)2](phen) (phen = 1, 10-phenanthroline, H2BDC = 1,3-benzene dicarboxylic acid) has been synthesized and its crystal structure determined by single-crystal X-ray diffraction.
It is noteworthy that this complex was formed from achiral reactants, and found to crystallize in the chiral space group C2. Structure analysis shows that each Mg(II) ion is coordinated by the two nitrogen atoms of phen, one oxygen atom from each
of the two 1,3-HBDC molecules and one oxygen atom from each of the two water molecules, leading to a distorted octahedral
geometry. The mixed-ligand complexes are assembled into a two-dimensional supramolecular network through the formation of
intermolecular hydrogen bonds. The luminescence property and thermal stability behavior of the complex were also investigated.
The complex shows a strong blue luminescence emission. Crystal data: a = 24.5856(16), b = 10.1598(6), c = 7.1460(4) Å, β = 105.226(2)º, V = 1722.30(18)Å3, Z = 2, R1 = 0.0367, wR2 = 0.0833 [I>2σ(I)].
Graphical Abstract
In this paper, the complex formed from achiral reactants and crystallized in chiral space group C2, and the luminescence property and thermal stability of the complex was investigated and it shows strong blue photoluminescence.
Content Type Journal Article
DOI 10.1007/s10870-010-9853-0
Authors
Ai-xiang Chen, Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education, Xinjiang University, Urumqi, 830046 Xinjiang People’s Republic of China
Gang Liu, Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education, Xinjiang University, Urumqi, 830046 Xinjiang People’s Republic of China
Hui Li, Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education, Xinjiang University, Urumqi, 830046 Xinjiang People’s Republic of China
Ji-de Wang, Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education, Xinjiang University, Urumqi, 830046 Xinjiang People’s Republic of China
Fan Yue, Key Laboratory of Oil and Gas Fine Chemicals, Ministry of Education, Xinjiang University, Urumqi, 830046 Xinjiang People’s Republic of China
Zhi Su, You Song, Zheng-Shuai Bai, Jian Fan, Guang-Xiang Liu, Wei-Yin Sun
(Paper from CrystEngComm)
Zhi Su, CrystEngComm, 2010, DOI: 10.1039/c002366c
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Qinghua Lu, Xifa Long, Yuehua Hu
(Paper from CrystEngComm)
Qinghua Lu, CrystEngComm, 2010, DOI: 10.1039/c002491k
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Yong-Qing Huang, Zhong-Liang Shen, Xia-Ying Zhou, Taka-aki Okamura, Zhi Su, Jian Fan, Wei-Yin Sun, Jin-Quan Yu, Norikazu Ueyama
(Paper from CrystEngComm)
Yong-Qing Huang, CrystEngComm, 2010, DOI: 10.1039/c002874f
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Irene Ling, Yatimah Alias, Alexandre N. Sobolev, Colin L. Raston
(Paper from CrystEngComm)
Irene Ling, CrystEngComm, 2010, DOI: 10.1039/c002832k
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Hugo A. Day, Dorota Bartczak, Natasha Fairbairn, Eva Mcguire, Mahmoud Ardakani, Alexandra E. Porter, Antonios G. Kanaras
(Paper from CrystEngComm)
Hugo A. Day, CrystEngComm, 2010, DOI: 10.1039/c0ce00264j
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Satu Ikonen, Nonappa, Erkki Kolehmainen
(Paper from CrystEngComm)
Satu Ikonen, CrystEngComm, 2010, DOI: 10.1039/c0ce00108b
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Hua-Cai Fang, Ying-Ying Ge, Yin Ying, Sheng-Run Zheng, Qing-Guang Zhan, Zheng-Yuan Zhou, Li Chen, Yue-Peng Cai
(Communication from CrystEngComm)
Hua-Cai Fang, CrystEngComm, 2010, DOI: 10.1039/c0ce00177e
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Dario Braga, Elena Dichiarante, Giuseppe Palladino, Fabrizia Grepioni, Michele R. Chierotti, Roberto Gobetto, Luca Pellegrino
(Communication from CrystEngComm)
Dario Braga, CrystEngComm, 2010, DOI: 10.1039/c0ce00253d
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Vipul Bansal, Vivian Li, Anthony P. O'Mullane, Suresh K. Bhargava
(Paper from CrystEngComm)
Vipul Bansal, CrystEngComm, 2010, DOI: 10.1039/c0ce00215a
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Gui-Ge Hou, Jian-Ping Ma, Le Wang, Ping Wang, Yu-Bin Dong, Ru-Qi Huang
(Paper from CrystEngComm)
Gui-Ge Hou, CrystEngComm, 2010, DOI: 10.1039/b923810g
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Jiajia Ning, Kangkang Men, Guanjun Xiao, Bo Zou, Li Wang, Quanqin Dai, Bingbing Liu, Guantian Zou
(Paper from CrystEngComm)
Jiajia Ning, CrystEngComm, 2010, DOI: 10.1039/c004098n
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Anupama Ranganathan, Abdelkrim El-Ghayoury, Leokadiya Zorina, Patrick Batail
(Paper from CrystEngComm)
Anupama Ranganathan, CrystEngComm, 2010, DOI: 10.1039/c0ce00188k
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The crystal structure of benzyl 2,3-anhydro-β-d-ribopyranoside is orthorhombic, P212121, Z = 4. The pyranose ring adopts the EO conformation distorted considerably to the 5HO direction. The molecules of the title compound are linked into infinite chains running along the a-axis by bifurcated O–H···O hydrogen bonds. Interaction energies of these hydrogen bonds are significantly different, ~−5.4
for the bond with the smaller and ~−1.1 kcal/mol for the bond with the larger O···O separation. The hydrogen-bond pattern
is completed by the two weaker C–H···O intermolecular hydrogen bonds, aiming at the epoxy oxygen atom. IR vibrational spectrum
was interpreted by means of comparison with the full list of vibrational modes predicted using DFT method in the solid state.
While till 1495 cm−1 the individual bands can be reconciled with single calculated modes, the region below this limit is populated by heavily
overlapped HCH, HCO, HOC, COC and HCC bending modes merged with few ν(CC) and ν(CO) modes. The respective “red” shifts of
the positions of the ν(OH) bands correlate well with the size of the O···O separation.
Graphical Abstract
The crystal structure and the analysis of electronic structure and vibrational modes of an important precursor for preparation
of model branched oligosaccharides related to xylan, arabinoxylan and 4-O-methylglucuronoxylan have been established and discussed.
Content Type Journal Article
DOI 10.1007/s10870-010-9858-8
Authors
Eva Scholtzová, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava, Slovakia
Vratislav Langer, Department of Chemical and Biological Engineering, Environmental Inorganic Chemistry, Chalmers University of Technology, 412 96 Gothenburg, Sweden
Ľubomír Smrčok, Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 845 36 Bratislava, Slovakia
Miroslav Koóš, Institute of Chemistry, Center of Excellence, Slovak Academy of Sciences, Dúbravská cesta 9, 845 38 Bratislava, Slovakia
Vlasta Sasinková, Institute of Chemistry, Center of Excellence, Slovak Academy of Sciences, Dúbravská cesta 9, 845 38 Bratislava, Slovakia
Ján Hirsch, Institute of Chemistry, Center of Excellence, Slovak Academy of Sciences, Dúbravská cesta 9, 845 38 Bratislava, Slovakia
The title compound (3), C17H14BrN3O4S, is a Schiff base compound of 5-bromosalicylaldehyde (1) and sulfamethoxazole (2). The structure of (3) was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. Compound (3) crystallizes in the monoclinic space group C2/c, with a = 31.936(3), b = 6.2571(5), c = 16.903(1) Å, β = 94.867(8), V = 3365.5(5) Å3, Z = 8. In the molecule of compound (3), the molecule is bent at the S atom with a C–SO2–NH–C torsion angle of −86.3(3)°. Pairs of molecules, related by inversion centres, form intermolecular N–H···N hydrogen bonds
to produce a dimer. An intramolecular phenolic O–H···N hydrogen bond is also formed. Intermolecular hydrogen bonding and π–π
stacking hold the molecules together. The average distance between stacked benzene ring planes is 3.625(2) Å.
Graphical Abstract
Content Type Journal Article
DOI 10.1007/s10870-010-9856-x
Authors
Zahid H. Chohan, Department of Chemistry, Bahauddin Zakariya University, Multan, Pakistan
Hazoor A. Shad, Department of Chemistry, Bahauddin Zakariya University, Multan, Pakistan
Loic Toupet, Institut de Physique, IPR, UMR CNRS 6251, Université de Rennes 1, Rennes, France
Taibi Ben Hadda, Laboratoire de Chimie des Matériaux, Université Mohammed 1ER, 60000 Oujda, Morocco
Mehmet Akkurt, Department of Physics, F.A.S., Erciyes University, 38039 Kayseri, Turkey
The title compound is monomeric with a Ni(II) hexacoordinated center. The coordination sphere is formed with four nitrogens
from two neocuproine molecules and two oxygens from a sulfate ion that acts as a bidentate ligand. A water molecule completes
the formula with an important role in the stabilization of the structure through the formation of OW–H···OS bridges, in which it acts as a donor and interactions of the type Car–H···OW and CMet–H···OW, where it is an acceptor group (W: water; S: sulfate; ar: arene; Met: methyl). The compound is monoclinic, space group P21/c with a = 14.4829(4) Å, b = 14.4563(4) Å, c = 12.1559(3) Å, β = 94.407(1)°, V = 2,537.55(12) Å3 and Z = 4. The structure was solved by direct methods with a conventional R (on F) = 0.0359 for 4841 reflexions with Fo > 4σ(Fo).
Three levels of super-structural hierarchy can be identified in the crystal construction: (1) the primary structure corresponding
to the molecular skeletons of their building blocks, the isolated complex itself and the water molecule, (2) an 1D supramolecular
array that form chains through a non-covalent polymerization via interactions OW–H···OS, Car–H···OW, Car–H···OS and CMet–H···OW and (3) finally the 3D macroscopic conglomerate formed through inter-chains interactions Car–H···OW, Car–H···OS, CMet–H···ar and offset stacked arene–arene.
Graphical abstract
The structure of the title compound is analysed from the molecular and supramolecular point of view.
Content Type Journal Article
DOI 10.1007/s10870-010-9855-y
Authors
Miguel A. Harvey, Universidad Nacional de la Patagonia S.J.B. and Centro Nacional Patagónico, CONICET. Bvd. Alte. Brown 3700 (9120) Puerto Madryn Chubut Argentina
María E. Díaz de Vivar, Universidad Nacional de la Patagonia S.J.B. and Centro Nacional Patagónico, CONICET. Bvd. Alte. Brown 3700 (9120) Puerto Madryn Chubut Argentina
María T. Garland, Universidad de Chile and C.I.M.A.T., Avda Departamento de Física, Facultad de Ciencias Físicas y Matemáticas Blanco Encalada 2008 Casilla 487-3 Santiago Chile
Sergio Baggio, Universidad Nacional de la Patagonia S.J.B. and Centro Nacional Patagónico, CONICET. Bvd. Alte. Brown 3700 (9120) Puerto Madryn Chubut Argentina
A single crystal of iridoid related compound isoeucommiol was obtained through NaBH4 reduction of aucubigenin which was formed by enzymatic hydrolysis of aucubin. Its structure and stereochemistry were determined
by X-ray diffraction. The crystal adopts an envelope conformation, presenting a triclinic system, space group P1 with Z = 1, unit cell dimensions a = 5.4158(13) Å, b = 6.5251(15) Å, and c = 7.1555(17) Å. Moreover, extensive network of intermolecular O–H···O hydrogen bonds in crystal lattices can be observed.
Graphical Abstract
The single crystal of isoeucommiol was obtained through NaBH4 reduction of aucubigenin and its structure and stereochemistry were determined by X-ray diffraction.
Content Type Journal Article
DOI 10.1007/s10870-010-9857-9
Authors
Yang Li, Northwest University Biomedicine Key Laboratory of Shaanxi Province No. 229 Taibai North Road 710069 Xi’an Shaanxi People’s Republic of China
Ye Zhao, Northwest University Biomedicine Key Laboratory of Shaanxi Province No. 229 Taibai North Road 710069 Xi’an Shaanxi People’s Republic of China
Guo-Ping Yang, College of Chemistry and Materials Science, Northwest University Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, Shaanxi Key Laboratory of Physico-Inorganic Chemistry 710069 Xi’an Shaanxi People’s Republic of China
Min-Juan Wang, Northwest University Biomedicine Key Laboratory of Shaanxi Province No. 229 Taibai North Road 710069 Xi’an Shaanxi People’s Republic of China
Yong-Min Zhang, Université Pierre and Marie Curie-Paris 6, Institut Parisien de Chimie Moléculaire UMR 7201, 4 Place Jussieu 75005 Paris France
Wen-Ji Sun, Northwest University Biomedicine Key Laboratory of Shaanxi Province No. 229 Taibai North Road 710069 Xi’an Shaanxi People’s Republic of China
Piperazine (pip) were reacted with benzoic acid (Hba) and different substituted benzoic acid, such as o-chlorobenzoic acid (Hocba), m-chlorobenzoic acid (Hmcba), p-chlorobenzoic acid (Hpcba), o-aminobenzoic acid (Hoaba), p-aminobenzoic acid (Hpaba), affording a series of compounds [H2pip][ba]2 (1), [H2pip][ocba]2 (2), [H2pip][mcba]2 (3), [H2pip][pcba]2 (4), [H2pip][oaba]2 (5), and [H2pip][paba]2 (6). Extensive N–H···O hydrogen bonds are found in 1–6, featuring different hydrogen-bonding motifs. Compounds 1–4 have two-dimensional layers stabilized by strong N–H···O hydrogen bonds, while compounds 5 and 6 exhibit one-dimensional ribbons formed by N–H···O hydrogen bonds. Moreover, in compound 6, the existence of water molecules extends the one-dimensional ribbons into a three-dimensional supramolecular structure via
hydrogen bonds. CCDC: 672374, (1); 672375, (2); 672376, (3); 672377, (4); 672378, (5); 672379, (6).
Graphical Abstract
The molecular self-assembly of piperazine (pip) with benzoic acid (Hba), o-chlorobenzoic acid (Hocba), m-chlorobenzoic acid (Hmcba), p-chlorobenzoic acid (Hpcba), o-aminobenzoic acid (Hoaba), and p-aminobenzoic acid (Hpaba) results in six new supramolecular networks 1-6, respectively.
Content Type Journal Article
DOI 10.1007/s10870-010-9852-1
Authors
Zi-yun Chen, Jiaying University Department of Chemistry Meizhou Guangdong 514015 China
Meng-xia Peng, Jiaying University Department of Chemistry Meizhou Guangdong 514015 China
Diglycine perchlorate (DGPCl), a new 2:1 adduct formed between glycine and perchloric acid has been obtained and studied using
differential scanning calorimetry and single crystal X-ray diffraction. DGPCl undergoes a reversible first-order phase transition
at 261.5 K. The crystal structures at 150 and 293 K have been determined to be triclinic, space group P‐1, Z = 2, suggesting the first-order phase transition to be an isostructural phase transition. The DGPCl crystal consists of five
glycinium-monoprotonated glycinium dimers and five perchlorate anions in an asymmetric unit. The glycine moieties in the glycinium-monoprotonated
glycinium dimers are non-planar. Two types of hydrogen bonds are present in the crystal, strong O–H···O hydrogen bonds and
a weak N–H···O hydrogen bonds. The short, strong O–H···O hydrogen bond connects the glycinium ion and mono protonated glycinium
ion. In four of the dimers, the O–H and H···O bond lengths are different, indicating the hydrogen atom to be located more
close to the monoprotonated glycinium ion. However, in one of the glycinium-monoprotonated glycinium dimer the O··H and H··O
bond lengths are nearly equal, suggesting the hydrogen atom (O···H···O) to be attached to the oxygen atoms of both glycine
moieties. On thermal transition some of these hydrogen bonds are weakened and in all dimers the hydrogen atom seems to be
located more close to the mono protonated glycinium ion.
Graphical Abstract
a Asymmetric unit of diglycine perchlorate(DGPCl) at 150 K with atom-labelling scheme and b unit cell of DGPCl showing glycine dimers
Content Type Journal Article
DOI 10.1007/s10870-010-9854-z
Authors
Lata Panicker, Bhabha Atomic Research Center Solid State Physics Division Trombay Bombay 400085 India
Pradeep Mathur, Indian Institute of Technology-Bombay Chemistry Department Powai Bombay 400076 India
Shaikh M. Mobin, Indian Institute of Technology-Bombay National Single Crystal X-ray Diffraction Facility Powai Bombay 400076 India
The synthesis and crystal structure of 1,7-bis(4-methoxyphenyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione is described.
This compound crystallizes in the space group P21 with unit cell parameters a = 14.207 Å, b = 7.752(1) Å, c = 19.473(1) Å, β = 91.00(3)°, with two molecules in the asymmetric unit. The ketenedithioacetal functionality present between
the carbonyl groups prevents the possibility of keto-enol tautomerization in this compound. The cinnamoyl groups are organized
parallel to each other due to the push–pull nature of the ketenedithioacetal functionality.
Graphical Abstract
The details regarding the synthesis and crystal structure of the title compound are reported in this paper.
Content Type Journal Article
DOI 10.1007/s10870-010-9859-7
Authors
S. G. Bubbly, Christ University Department of Physics Hosur Road Bangalore 560 029 Karnataka India
S. B. Gudennavar, Christ University Department of Physics Hosur Road Bangalore 560 029 Karnataka India
D. Viswam, Sree Narayana College Department of Chemistry Cherthala 688 524 Kerala India
C. Sudarsanakumar, Mahatma Gandhi University School of Pure and Applied Physics Kottayam 686 560 Kerala India
The synthesis, thermal and spectral characterization, and crystal structure of isomorphous thiocyanate cobalt(II) and nickel(II)
complexes with 3-hydroxypicolinamide (3-OHpia), [M(C6H6N2O2)2(NCS)2]·2H2O, are reported. The metal(II) ions are chelated by two cis-oriented 3-OHpia and two thiocyanate ligands in distorted octahedral geometry. The distortion within the coordination sphere
is mainly imposed by formation of the chelate rings. The compounds crystallize in monoclinic space group P2/c with two symmetrically independent molecules and a = 14.4945(2) Å, b = 8.5906(1) Å, c = 16.3865(3) Å, β = 105.987(2)°, Z = 4 (1) and a = 14.4927(5) Å, b = 8.5912(3) Å, c = 16.2712(6) Å, β = 105.740(4)°, Z = 4 (2). Commonly observed supramolecular amide synthons are not robust enough to accommodate thiocyanate ions and H2O molecules. But instead, neutral complexes are linked through hydrogen bonds leading to two different hydrogen bonding ribbon
motifs involving amide moieties and H2O molecules [C(8)R22(12) along c axis] and amide moieties and thiocyanate ions [C(8)R22(16) along b axis] for symmetrically related molecules labelled as 1 [Co1 (1) and Ni1 (2)] and 2 [Co2 (1) and Ni2 (2)], respectively.
Graphical Abstract
Isomorphous cobalt(II) and nickel(II) complexes with 3-hydroxypicolinamide [Co(NCS)2(3-OHpia)2] and [Ni(NCS)2(3-OHpia)2], crystallize with two symmetrically independent molecules in unit cell. The amide–amide interactions are not robust enough
to accommodate usually disruptive thiocyanate ions and H2O molecule, but instead two different hydrogen bonding ribbon motifs involving amide groups are found, C(8)R22(12) and C(8)R22(16).
Content Type Journal Article
DOI 10.1007/s10870-010-9860-1
Authors
Marijana Đaković, University of Zagreb Laboratory of General and Inorganic Chemistry, Department of Chemistry, Faculty of Science Horvatovac 102a 10000 Zagreb Croatia
Maja Došen, University of Zagreb Laboratory of General and Inorganic Chemistry, Department of Chemistry, Faculty of Science Horvatovac 102a 10000 Zagreb Croatia
Zora Popović, University of Zagreb Laboratory of General and Inorganic Chemistry, Department of Chemistry, Faculty of Science Horvatovac 102a 10000 Zagreb Croatia
The structures of three spirobisindanes 1, 2a and 2b are reported. Each compound is a precursor to a Polymers of Intrinsic Microporosity (PIM) and is the component that provides
the necessary site of contortion within the polymer. Of particular importance are the angles formed between the aromatic units
around the spiro-centre as it may have direct relevance to the inefficiency of packing in the solid state packing, we think,
induces microporosity in the final polymer. Compound 1 crystallized in the monoclinic P21/c space group with unit cell parameters a = 9.8000(5) Ǻ, b = 17.8710(9) Ǻ, c = 10.4100(5) Ǻ,
β = 106.6280(10)°, V = 1746.92(15) A3, Z = 4, D = 1.401 Mg/m3. Compound 2a crystallized in the monoclinic P21/c space group with unit cell parameters a = 9.7460(13) Ǻ, b = 30.291(4) Ǻ, c = 8.6740(12) Ǻ,
β = 97.111(3)°, 2541.0(6) A3, Z = 4, D = 1.319 Mg/m3. Compound 2b crystallized in the monoclinic P21/n space group with unit cell parameters a = 13.5670(9) Ǻ, b = 12.7930(8) Ǻ, c = 22.1960(14) Ǻ,
β = 96.6630(10)°, V = 3826.4(4) A3, Z = 4, D = 1.265 Mg/m3.
Graphical Abstract
This paper describes the crystal structure of three spirobisindanes-based derivatives that serve as precursors Polymers of
Intrinsic Microporosity and provide the important site of contortion within fused-ring structures.
Content Type Journal Article
DOI 10.1007/s10870-010-9844-1
Authors
Mariolino Carta, Cardiff University School of Chemistry Cardiff CF10 3AT UK
James Raftery, University of Manchester Department of Chemistry Manchester M13 9PL UK
Neil B. McKeown, Cardiff University School of Chemistry Cardiff CF10 3AT UK
A novel samarium(III) polymer, [Sm2(C6H5COO)6(CH3OH)3]·CH3OH (1) has been synthesized and characterized by single crystal X-ray diffraction and magnetic measurements. Polymer 1 crystallizes in monoclinic space group P2(1)/c, with a = 15.1247(6), b = 18.3351(7), c = 21.1266(6) Å, β = 126.830(2)°, V = 4689.4(3) Å3, and Z = 4. Single crystal X-ray analysis reveals a chain-like structure of 1 consisted of alternating eight- and nine-coordinate Sm(III) ions bridged by benzoate ligands in different coordination modes.
A treatment of the variable-temperature magnetic susceptibility using an expression deduced from free-ion approximation and
molecular field theory suggests the existence of a weak antiferromagnetic coupling between the samarium ions.
Graphical Abstract
A novel one-dimensional samarium polymer containing alternating eight- and nine-coordinate Sm(III) ions has been generated
by incorporating benzoic acid in three different binding modes in its deprotonated state.
Content Type Journal Article
DOI 10.1007/s10870-010-9842-3
Authors
Shuang-Yan Lin, Changchun University of Science and Technology School of Chemistry and Environmental Engineering Changchun 130022 China
Lang Zhao, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences State Key Laboratory of Rare Earth Resource Utilization Changchun 130022 China
Gong-Feng Xu, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences State Key Laboratory of Rare Earth Resource Utilization Changchun 130022 China
Yun-Nan Guo, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences State Key Laboratory of Rare Earth Resource Utilization Changchun 130022 China
Gui-Xia Liu, Changchun University of Science and Technology School of Chemistry and Environmental Engineering Changchun 130022 China
Jinkui Tang, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences State Key Laboratory of Rare Earth Resource Utilization Changchun 130022 China
The three title compounds show extensive hydrogen bonding networks in the solid state. The structure of diphenyl-2-isopropylimidazol-4(5)yl
phosphane oxide (3) is dominated by N–H⋯OP hydrogen bonds, whereas in bis(2-isopropylimidazol-4(5)-yl)phenyl- (2) and tris(2-isopropylimidazol-4(5)yl)phosphane oxide (1) both, N–H⋯N and N–H⋯OP hydrogen bonds determine the solid-state structures. Compound 1 crystallises in the monoclinic space group Cc with cell parameters a = 19.5447(6) Å, b = 10.45764(16) Å, c = 10.8549(3) Å and β = 121.418(4)°; 2 in the orthorhombic space group Pna21, with a = 11.5997(3) Å, b = 9.5836(2) Å, c = 16.1860(4) Å and 3 in the orthorhombic space group Pca21, with a = 10.8430(2) Å, b = 10.9277(2) Å and c = 27.7088(6) Å.
Graphical Abstract
Phosphane oxide compounds with isopropylimidazol-4(5)yl substituents show extensive hydrogen bonding networks in the solid
state. The structure of diphenyl-2-isopropylimidazol-4(5)yl phosphane oxide is dominated by N–H⋯OP hydrogen bonds, whereas
in bis(2-isopropylimidazol-4(5)-yl)phenyl- and tris(2-isopropylimidazol-4(5)yl)phosphane oxide both, N–H⋯N and N–H⋯OP hydrogen bonds determine the solid-state structures.
Content Type Journal Article
DOI 10.1007/s10870-010-9845-0
Authors
Peter C. Kunz, Heinrich-Heine-Universität Düsseldorf Universitätsstr. 1 40225 Düsseldorf Germany
Wilhelm Huber, Heinrich-Heine-Universität Düsseldorf Universitätsstr. 1 40225 Düsseldorf Germany
Bernhard Spingler, Universität Zürich-Irchel Anorganisch-Chemisches Institut Winterthurerstr. 190 8057 Zürich Switzerland
Dimeric, base-stabilized organozinc alkoxides [dmap-Zn(R)μ-OR]2 (R = Et 1; i-Pr 2), were obtained from reactions of ZnR2 and 4-dimethylaminopyridine (dmap) in the presence of O2. Their solid state structures were determined by single crystal X-ray diffraction studies. 1 is triclinic, space group P-1 with a = 8.0639(10) Å, b = 8.3082(11) Å, c = 10.4545(13) Å, α = 70.846(2)°, β = 72.316(2)°, γ = 81.505(2)° and Z = 1. 2 is triclinic, space group P-1 with a = 8.6381(6) Å, b = 9.2773(7) Å, c = 10.2186(7) Å, α = 112.094(1)°, β = 103.040(1)°, γ = 92.598(1)° and Z = 1.
Graphical Abstract
Single crystal X-ray analyses of two base-stabilized organozinc alkoxides [dmap-Zn(R)μ-OR]2 (R = Et 1; i-Pr 2), which were obtained from reactions of ZnR2 and 4-dimethylaminopyridine (dmap) in the presence of O2, are described.
Content Type Journal Article
DOI 10.1007/s10870-010-9843-2
Authors
Stephan Schulz, University of Duisburg-Essen Chemistry Department Universitätsstr. 5-7 45117 Essen Germany
Ulrich Flörke, University of Paderborn Chemistry Department Warburger Str. 100 33098 Paderborn Germany
The tetraiodotetrasilane (tBu3Si)SiI2SiI2(SitBu3) can be prepared from precursor (tBu3Si)SiH2SiH2(SitBu3). When (tBu3Si)SiH2SiH2(SitBu3) was treated with an excess of iodine at 120 °C, (tBu3Si)SiI2SiI2(SitBu3) was formed. X-ray quality crystals of (tBu3Si)SiI2SiI2(SitBu3) were grown from benzene at ambient temperature. The tetraiodotetrasilane (tBu3Si)SiI2SiI2(SitBu3) crystallizes in the monoclinic space group C2/c, a = 10.0110(10) Å, b = 13.9130(10) Å, c = 25.422(2) Å, β = 99.072(4)°, V = 3496.6(5) Å3, Z = 4, dcalcd = 1.829 g cm3; R1 = 0.0844, wR2 = 0.1854 for 3,017 reflections with I > 2σ(I). X-ray-crystallographic data show that the bromo and iodo derivatives (tBu3Si)SiX2SiX2(SitBu3) (X = Br, I) are isomorphous. The solid-state structure of (tBu3Si)SiI2SiI2(SitBu3) as well as those of (tBu3Si)SiX2SiX2(SitBu3) (X = Cl, Br) reveals a staggered conformation which adopts a trans-orientation of the supersilyl substituent. Unequal dihedral angles as found in (tBu3Si)SiX2SiX2(SitBu3) (X = Cl, Br, I) indicate that these compounds are sterically overcrowded.
Graphical Abstract
In the solid-state (tBu3Si)SiI2SiI2(SitBu3) features a staggered conformation which adopts a trans-orientation of the supersilyl group. However the solid-state structure of (tBu3Si)SiI2SiI2(SitBu3) reveals unequal dihedral angles.
Content Type Journal Article
DOI 10.1007/s10870-010-9851-2
Authors
Michael Bolte, Goethe-Universität Frankfurt am Main Institut für Anorganische Chemie Max-von-Laue-Straße 7 60438 Frankfurt Germany
Hans-Wolfram Lerner, Goethe-Universität Frankfurt am Main Institut für Anorganische Chemie Max-von-Laue-Straße 7 60438 Frankfurt Germany
A new mixed crystal K1−x(NH4)xH2PO4 (KADP) of ammonium dihydrogen phosphate (ADP) of ADP–KCl system has been synthesized with x = 0.5 by slow evaporation of
the mixture of equimolar aqueous solution at room temperature. Crystal composition determined by single crystal X-ray diffraction
analysis reveals that it belongs to the tetragonal system with noncentrosymmetric space group I-42d and it is structurally
similar to ADP crystals with the following parameters: a = 7.418(3) Å; c = 7.2284(6) Å; v = 404.63(4) Å3; z = 4. The substitution results in defect centers which influence the physical properties. Mixed crystal has a superior NLO
activity, twice that of KH2PO4 (KDP), a well known NLO material and the enhanced NLO activity is rationalized. The structural analysis of KADP and the influence
of partial cationic substitution in ADP by K+ ions on the NLO properties are reported.
Graphical Abstract
The synthesis and crystal structure of a new mixed crystal K0.5(NH4)0.5H2PO4 (KADP) have been presented. The structural analysis of KADP reveals that K+ and NH4+ cations coexist in the same crystal of KADP.
Content Type Journal Article
DOI 10.1007/s10870-010-9846-z
Authors
S. Parthiban, Annamalai University Department of Chemistry Annamalainagar 608 002 Tamilnadu India
Subbiah Meenakshisundaram, Annamalai University Department of Chemistry Annamalainagar 608 002 Tamilnadu India
[Co3(ATR)6(H2O)6](NO3)6·2H2O (ATR = 3-amino-4H-1,2,4-triazole) was obtained from the reaction of 3-amino-1H-1,2,4-triazole with Co(NO3)2·6H2O. 3-amino-H-1,2,4-triazole was changed to 3-amino-4H-1,2,4-triazole with a 1,3-sigmatropic hydrogen shift during the reaction.
The crystal structure of [Co3(ATR)6(H2O)6](NO3)6·2H2O consists of centrosymmetric trinuclear units, cation is located in the center of symmetry coinciding with Co(1) atom position.
There are three bridging 3-amino-4H-1,2,4-triazole between the internal and terminal cobalt ions. Crystal data for complex
at 100 K: monoclinic, space group P 21/n, a = 13.2308(12) Å, b = 12.2167(10) Å, c = 14.3954(12) Å, β = 113.348(5)°, V = 2136.3(3) Å3, Z = 2, R1 = 0.0550.
Graphical Abstract
Masoumeh Tabatabaee*, Mahboubeh A. Sharif, Mitra Ghassemzadeh, Mahmoud Shariyari [Co3(ATR)6(H2O)6](NO3)6·2H2O (ATR = 3-amino-4H-1,2,4-triazole) was obtained from the reaction of 3-amino-1H-1,2,4-triazole with Co(NO3)2·6H2O.
Content Type Journal Article
DOI 10.1007/s10870-010-9850-3
Authors
Masoumeh Tabatabaee, Islamic Azad University Yazd Branch Department of Chemistry Yazd Iran
Mahboubeh A. Sharif, Islamic Azad University Qom Branch Department of Chemistry Qom Iran
Mitra Ghassemzadeh, Chemistry & Chemical Engineering Research Center of Iran Tehran Iran
Mahmoud Shahriyari, Islamic Azad University Yazd Branch Department of Chemistry Yazd Iran
The structural aspects of one-dimensional coordination polymer (1) of nickel(II) with 1,3,5-benzene tricarboxylate and a three-dimensional
interpenetrating coordination polymer (2) of zinc(II) with 1,4-benzenedicarboxylate ligand are studied by single crystal X-ray
diffraction analysis. Coordination polymer (1) forms a hydrogen bonded three dimensional network structures. The coordination polymer 1 having a composition [Ni3(TMA)2(H2O)12]n where (TMA = trimesate anion), crystallizes in monoclinic crystal system with C2 space group and has a/Å, 17.3387(4); b/Å, 12.8748(4); c/Å, 6.5302(2); β/°111.620(2); V/Å3, 1355.20(7). The zinc coordination polymer 2 crystal system is orthorhombic, with space group Pbca. It has a/Å, 14.5049(3); b/Å, 17.1616(3); c/Å, 18.1389(4); V/Å3, 4515.27(16). The 1,4-benzenedicarboxylate three dimensional coordination polymer of zinc(II) comprises of novel hydroxo
bridged tetranuclear zinc(II) secondary building units and has a composition [Zn2(C6H4C2O4)1.5{(CH3)2SO}2(OH)]n. Topological analysis of the three dimensional coordination polymer 2 shows that it has a two fold interpenetrating net topology.
Graphical Abstract
Tetranuclear Zn(II) carboxylate cluster leading to 3D coordination polymer.
Content Type Journal Article
DOI 10.1007/s10870-010-9841-4
Authors
Rupam Sarma, Indian Institute of Technology Guwahati Department of Chemistry Guwahati 781039 India
Pradip Chowdhury, Indian Institute of Technology Guwahati Department of Chemical Engineering Guwahati 781039 India
Chaitanya Bikkina, Indian Institute of Technology Guwahati Department of Chemical Engineering Guwahati 781039 India
Sasidhar Gumma, Indian Institute of Technology Guwahati Department of Chemical Engineering Guwahati 781039 India
Jubaraj B. Baruah, Indian Institute of Technology Guwahati Department of Chemistry Guwahati 781039 India
The reaction of cobalt (II) chloride hexahydrate and N-tert-butyl-2-thioimidazole (tmt-Bu) yielded products [k2-(tmt-Bu)2]CoCl2 (1) and [(tmt-Bu)2Co2(μ-tmt-Bu)2Cl2]·CH3CN (2) at different reaction time. The single crystal X-ray diffraction analysis was carried out for 1 and 2 {Bruker Kappa Apex-II CCD diffractometer, MoKα radiation}. Crystal data for 1: orthorhombic P212121 unit cell a = 8.195(6) Å, b = 13.778(10) Å, c = 17.354(11) Å and V = 1960(2) Å3 whereas the compound 2 crystallizes in monoclinic system P21/c with unit cell a = 10.069(7) Å, b = 11.181(7) Å, c = 18.156 Å, β = 95.322(4)° and V = 2035.4(2) Å3. The complex 1 contains one dimensional chain running along the a-axis and the complex 2 contains one dimensional chain running along the b-axis due to existence of different types of intermolecular interaction. The change in structure of the product is directly
related to the reaction time i.e. reaction for lesser time produces mononuclear product and for longer time produces binuclear
compound.
Graphical Abstract
The reaction of cobalt (II) chloride hexahydrate and N-tert-butyl-2-thioimidazole (tmt-Bu) yielded products [k2-(tmt-Bu)2]CoCl2 and [(tmt-Bu)2Co2(µ-tmt-Bu)2Cl2]·CH3CN at different reaction time. These products are directly related to the reaction time i.e. reaction for lesser time produces
mononuclear product and for longer time produces binuclear compound.
Content Type Journal Article
DOI 10.1007/s10870-010-9849-9
Authors
Vaibhave Aggarwal, Indian Institute of Technology Roorkee Department of Chemistry Roorkee 247 667 India
V. Ram Kumar, Indian Institute of Technology Madras Department of Chemistry Chennai 600 036 India
Udai P. Singh, Indian Institute of Technology Roorkee Department of Chemistry Roorkee 247 667 India
Tetrabutylammonium 4-(2-bromothiophene-5-sulfanilamide)-benzoate crystallizes in C2/C lattice with a = 18.3389(17), b = 16.540(16), c = 15.8280(15) Å, β = 116.959(2), V = 4279.5(7) Å3, Z = 4, and R = 0.0560. In the structure a very short centrosymmetric hydrogen bond and C=O···Br halogen bond interactions, together with
N–H···O and C–H···O hydrogen bonds give a three-dimensional network.
Graphical Abstract
A extremely short O–H···O hydrogen bond is observed between the two neighboring 4-(2-bromothiophene-5-sulfanilamide)-benzoates.
The H atom is fixed at the crystallographic inversion center and bridges the two benzoates to form an anion dimer. Halogen
bonds also aid in forming the interest structure in crystal.
Content Type Journal Article
DOI 10.1007/s10870-010-9848-x
Authors
Jing Xiong, Wenzhou University College of Chemistry and Materials Engineering Wenzhou 325027 People’s Republic of China
Yun Guo, Zhejiang University of Technology College of Pharmaceutical Sciences Hangzhou 310014 People’s Republic of China
Zhen-Yu Li, Zhejiang Environmental Monitoring Centre Hangzhou 310012 People’s Republic of China
Zhi Min Jin, Zhejiang University of Technology College of Pharmaceutical Sciences Hangzhou 310014 People’s Republic of China
2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole was synthesized by the reaction of α-bromo-1-(4-hydroxyphenyl)-1-pentone with
thiourea. The crystal structure of its ethanol solvate 0.25 hydrate, C12H14N2OS···C2H5OH···0.25·H2O, was determined by X-ray diffraction analysis. The crystal belongs to monoclinic system, space group C2/c with a = 20.9046(10), b = 10.1057(5), c = 30.0017(15) Å, β = 105.5850(10)°, Z = 8, Mr = 569.77, V = 6105.0(5) Å3, Dc = 1.240 g/cm3, μ = 0.214 mm−1, F(000) = 2440, the final R = 0.0598 and wR = 0.1825 for 5,911 observed reflections [I > 2σ(I)]. Compound (1) is composed by two non-coplanar ring systems of phenol and thiazole. The structure displays extensive O–H···N, N–H···O and
O–H···O intermolecular hydrogen bonds.
Graphical Abstract
2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole was synthesized by the reaction of α-bromo-1-(4-hydroxyphenyl)-1-pentone with
thiourea and the crystal structure of its ethanol solvate 0.25 hydrate, C12H14N2OS···C2H5OH···0.25·H2O, was determined by X-ray diffraction analysis.
Content Type Journal Article
DOI 10.1007/s10870-010-9847-y
Authors
Li-Min He, Hunan University College of Chemistry and Chemical Engineering 410082 Changsha China
Ai-Xi Hu, Hunan University College of Chemistry and Chemical Engineering 410082 Changsha China
Gao Cao, Hunan University College of Chemistry and Chemical Engineering 410082 Changsha China
Jiao Ye, Hunan University College of Chemistry and Chemical Engineering 410082 Changsha China
A new 1D coordination polymer [Me4N]3{[Mn(L)][Nb6Cl12(CN)6]}·3MeCN·H2O (1) (L = acacen2− = N,N′-bis(acetylacetone)-1,2-ethylenediimine) was synthesized from reaction between [Me4N]4[Nb6Cl12(CN)6] and [Mn(L)]Cl in acetonitrile. The crystal structure of 1 was determined from single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the tetragonal system, space group I41/a (No. 88), a = 30.585(4), c = 27.348(6) Å, V = 25582(7) Å3, Z = 16. Its 1D framework consists of chains formed of metal clusters and Mn(L) complexes linked to each other by Nb–C≡N–Mn–N≡C–Nb
linkages. The chains extend along the a and b crystallographic axes and are related to each other by 41 screw axis. The chains are held together by [Me4N]+ cations and solvent molecules located in channels running between the chains. 1 and the previously reported 1D coordination polymer [Me4N]3{[Mn(5-MeO-salen)][Nb6Cl12(CN)6]} (3) differ from each other in terms of their synthesis and their structural characteristics.
Graphical Abstract
Octahedral metal clusters and Mn(III) complexes with tetradentate schiff base ligands self assemble in solution to form the
1D cluster-based coordination polymer shown below.
Content Type Journal Article
DOI 10.1007/s10870-010-9840-5
Authors
Huajun Zhou, Wake Forest University Department of Chemistry Winston-Salem NC 27109 USA
Jian Jun Zhang, Dalian University of Technology Department of Chemistry Dalian 116024 Liaoning People’s Republic of China
Abdessadek Lachgar, Wake Forest University Department of Chemistry Winston-Salem NC 27109 USA
New copper(I) complex involving the flexible N2S2 Schiff-base ligand ca2dapte [Cu(ca2dapte)(NCS)], [ca2dapte = N,N′-bis-(cinnamaldehyde)-1,2-di(o-iminophenylthio)ethane], has been synthesized and structurally characterized by X-ray diffraction
analysis. The coordination polyhedron around the Cu(I) center is best described as a distorted tetrahedron. The flexible N2S2 Schiff-base ligand ca2dapte acts as a tridentate ligand via two S atoms and one N atom, while the NCS- ligand is coordinated to the metal ion through its nitrogen atom. Crystal data: space group P-1, a = 10.7486(7), b = 12.3737(13), c = 12.7578(11) Å, α = 89.385(7), β = 68.527(7), γ = 66.190(8)°; V = 1425.8(2) Å3, Z = 2, R = 0.0417, wR2 = 0.0744.
Graphical Abstract
The potentially tetradentate ligand ca2dapte have the ability to act as bis-bidentate bridging ligand to generate extended structures. In the new complex [Cu(ca2dapte)(NCS)], we show that this ligand is also able to act with a tridentate coordination mode.
Content Type Journal Article
DOI 10.1007/s10870-010-9833-4
Authors
Mahbod Morshedi, Isfahan University of Technology Department of Chemistry Isfahan 84156-83111 Iran
Mehdi Amirnasr, Isfahan University of Technology Department of Chemistry Isfahan 84156-83111 Iran
Smail Triki, University of Bretagne Occidentale (UBO) UMR CNRS 6521 6 avenue Victor Le Gorgeu, BP 809 Brest 29285 France
Aliakbar Dehno Khalaji, Gorgan University of Agricultural Sciences and Natural Resources Department of Science Gorgan 49189-43464 Iran
Two copper coordination polymers [CuI(bipy)1/2Cl]n(1) and {[(CuII)4(phen)4(SSA)2Cl2] (H2O)2(DMF)2}n(2)(bipy = 4,4′-bipyridine, phen = 1,10-phenanthroline, H3SSA = 5-sulfosalicylic acid, DMF = N,N-dimethylformamide) have been prepared and characterized by X-ray diffraction, elemental analysis, IR spectrum and 2 was also studied by cyclic voltammetric method. X-ray analysis indicates that both of them have Cu2Cl2 bridging subunit. Complex 1 is a two dimensional network structure. While 2 shows a one dimensional zigzag chain. Electrochemistry studies reveal that complex 2 undergo a quasi reversible one-electron metal-centered redox process at E1/2 = +0.062 V.
Index abstract
[Two copper coordination polymers [CuI(bipy)1/2Cl]n(1) and {[(CuII)4(phen)4(SSA)2Cl2] (H2O)2(DMF)2}n(2) (bipy = 4,4′-bipyridine, phen = 1,10-phenanthroline, H3SSA = 5-sulfo salicylic acid, DMF = N,N-dimethylformamide) have been prepared and characterized. Both of them have Cu2Cl2 bridging subunit. Compound 2 undergo a quasi reversible one-electron metal-centered redox process at E1/2 = +0.062 V.]
Content Type Journal Article
DOI 10.1007/s10870-010-9831-6
Authors
Zhong-Xiang Du, Luoyang Normal University College of Chemistry and Chemical Engineering Luoyang Henan 471022 People’s Republic of China
Jun-Xia Li, Luoyang Normal University College of Chemistry and Chemical Engineering Luoyang Henan 471022 People’s Republic of China
Rui-Qian Han, Luoyang Normal University College of Chemistry and Chemical Engineering Luoyang Henan 471022 People’s Republic of China
4-((1,3-Dioxoisoindolin-2-yl)methyl)-1-methoxypyridinium tetrafluoroborate, C15H13BF4N2O3, 1, was obtained by alkylation of the corresponding N-oxide and has been characterized by 1H and 13C NMR, IR, UV spectroscopy and by X-ray crystallography. The crystal undergoes a reversible phase transition between 173 and
293 K. At room temperature, crystals are orthorhombic, space group Pna21 with a = 7.2487(3) Å, b = 17.8359 (8) Å, c = 12.4077(6) Å, V = 1604.16(12) Å3, and Z = 4. At 173 K, cations adopt four conformations in monoclinic space group Cc with a = 24.7076(29) Å, b = 14.4145(9) Å, c = 21.8765(25) Å, β = 126.249(17)°, V = 6283.3(7) Å3, and Z = 16. The compound is photostable in the crystal and does not undergo homolytic N–O bond cleavage as observed in solution.
Graphical Abstract
The title compound has been synthesized in three steps from commercially available compounds and is photostable in the crystal,
which appears in two different space groups depending on the temperature.
Content Type Journal Article
DOI 10.1007/s10870-010-9835-2
Authors
Edward J. Valente, University of Portland Department of Chemistry 5000 N. Willamette Blvd. Portland OR 97203 USA
Emily H. Stewart, Millsaps College Department of Chemistry and Biochemistry 1701 N. State St. Jackson MS 39210 USA
James P. McVaugh, Millsaps College Department of Chemistry and Biochemistry 1701 N. State St. Jackson MS 39210 USA
Wolfgang H. Kramer, Millsaps College Department of Chemistry and Biochemistry 1701 N. State St. Jackson MS 39210 USA
In the solid-state structure of the title compound, C16H10FNO6, the configuration about the C=C double bond is E. The compound crystallized in the triclinic system, having space group P-1 with unit cell dimensions a = 5.829(10) Å, b = 8.801(16) Å, c = 13.543(3) Å, α = 87.753(15)°, β = 81.945(15)°, γ = 86.342(14)°. The structure of the molecule is V-shaped and in the crystal
the molecules are linked to form inversion dimers connected by pairs of C–H···O hydrogen bonds.
Index Abstract
The compound, C16H10FNO6, has been prepared and analyzed by analytical techniques like FTIR, NMR and X-ray crystallography. The crystal structure
of title compounds have a triclinic system with E configuration about the C=C double bond. The molecules are connected by
pairs of C–H···O hydrogen bonds.
Content Type Journal Article
DOI 10.1007/s10870-010-9830-7
Authors
Mukhtiar Hussain, Quaid-i-Azam University Department of Chemistry Islamabad 45320 Pakistan
Muhammad Hanif, Quaid-i-Azam University Department of Chemistry Islamabad 45320 Pakistan
Muhammad Altaf, University of Neuchâtel Institute of Physics Rue Emile-Argand 11 CH-2009 Neuchâtel Switzerland
Saqib Ali, Quaid-i-Azam University Department of Chemistry Islamabad 45320 Pakistan
Helen Stoeckli-Evans, University of Neuchâtel Institute of Physics Rue Emile-Argand 11 CH-2009 Neuchâtel Switzerland
Two new metal complexes supported by {VO3}nn− chains, [M(dpa)V2O6] (1, M = Zn2+; 2·H2O, M = Cu2+; dpa = 2,2′-dipyridylamine), have been synthesized hydrothermally and characterized by elemental analysis, TG analysis, IR
spectroscopy and single-crystal X-ray diffraction. Crystal data: [Zn(dpa)V2O6] 1, Triclinic, P-1, a = 9.663(7) Å, b = 10.617(7) Å, c = 15.114(10) Å, α = 105.678(10)°, β = 104.772(9)°, γ = 94.021(10)°, Z = 2; [Cu(dpa)V2O6]·H2O 2·H2O, Monoclinic, C2, a = 20.543(3) Å, b = 7.2460(9) Å, c = 10.4853(13) Å, β = 111.318(2)°, Z = 4. Complex 1 is constructed from sinusoidal {VO3}nn− chains with {Zn(dpa)}2+ fragments spanning the adjacent troughs and crests into an 1D ribbon-like structure. Complex 2 is built up by linking {VO3}nn− chains via pairs of symmetrical {Cu(dpa)}2+ fragments into a 2D layered structure. The Zn(II) and Cu(II) ions exhibit tetrahedral and square pyramidal coordination environments,
respectively. The formation of the two isomers is attributed to the flexibility of {VO3}nn− chains and the different coordination configurations of the two metal ions. There exist significant π–π stacking and hydrogen
bonding interactions in complexes 1 and 2.
Index Abstract
Single crystal X-ray diffraction analysis reveals that two new metal complexes, [M(dpa)V2O6] (1, M = Zn2+; 2·H2O, M = Cu2+; dpa = 2,2′-dipyridylamine), are constructed from {VO3}nn− chains and {M(dpa)}2+ fragments into 1D and 2D structures.
Content Type Journal Article
DOI 10.1007/s10870-010-9838-z
Authors
Tian-hui Hu, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
Xin Zhang, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
Qi Wang, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
Wan-sheng You, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
Cui-ying Huang, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
Yong Fang, Liaoning Normal University Institute of Chemistry for Functionalized Materials, Faculty of Chemistry and Chemical Engineering Dalian Liaoning 116029 People’s Republic of China
The 2-((E)-3-(2-nitrophenyl)-1-(4-methoxyphenyl)allylidene)malononitrile and 2-((E)-3-(2-chlorophenyl)-1-(4-bromophenyl)allylidene)malononitrile were synthesized and characterized by IR, 1H NMR, and elemental analysis. The molecular structures were further confirmed by X-ray diffraction analysis. The former 1, C19H13N3O3, is triclinic, space group P−1, a = 7.3834(13), b = 10.901(3), c = 11.227(2) Å, α = 88.64(2), β = 71.596(14), γ = 78.186(18), Z = 2, V = 838.5(3) Å3. The unclassical hydrogen bond of C–H⋯N links the molecules forming polymers. The latter 2, C36H20Br2Cl2N4, is orthorhombic, space group Pnma, a = 20.900 (4), b = 7.0710 (11), c = 10.9170 (18) Å, Z = 2, V = 1613.4(5) Å3. The same hydrogen bond of C–H⋯N and another type of C–H⋯Cl hydrogen bond link the adjacent molecules forming polymers along
a axis.
Index Abstract
The 2-((E)-3-(2-nitrophenyl)-1-(4-methoxyphenyl)allylidene)malononitrile and 2-((E)-3-(2-chlorophenyl)-1-(4-bromophenyl)allylidene)malononitrile were synthesized and characterized by IR, 1H NMR and elemental analysis. The molecular structures were further confirmed by X-ray diffraction analysis. The former 1, C19H13N3O3, is triclinic, space group P−1, a = 7.3834(13), b = 10.901(3), c = 11.227(2) Å, α = 88.64(2), β = 71.596(14), γ = 78.186(18), Z = 2, V = 838.5(3) Å3. The unclassical hydrogen bond of C–H⋯N links the molecules forming polymers. The latter 2, C36H20Br2Cl2N4, is orthorhombic, space group Pnma, a = 20.900 (4), b = 7.0710 (11), c = 10.9170 (18) Å, Z = 2, V = 1613.4(5) Å3. The same hydrogen bond of C–H⋯N and another type of C–H⋯Cl hydrogen bond link the adjacent molecules forming polymers along
a axis.
Content Type Journal Article
DOI 10.1007/s10870-010-9837-0
Authors
Xiang-Shan Wang, Xuzhou Normal University School of Chemistry and Chemical Engineering Xuzhou 221116 Jiangsu People’s Republic of China
Qing Li, Xuzhou Normal University School of Chemistry and Chemical Engineering Xuzhou 221116 Jiangsu People’s Republic of China
Jian-Rong Wu, Xuzhou Normal University School of Chemistry and Chemical Engineering Xuzhou 221116 Jiangsu People’s Republic of China
Mei-Mei Zhang, The Key Laboratory of Biotechnology on Medical Plant of Jiangsu Province Xuzhou 221116 China
Two Schiff bases, N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-4-methoxybenzohydrazide (1) and 4-{[1-(5-bromo-2-hydroxy3-methoxyphenyl)methylidene]amino}-1-methyl-2-phenyl-1,2-dihydropyrazol-3-one (2), have been synthesized by the reaction of 5-bromo-3-methoxysalicylaldehyde with 4-methoxybenzohydrazide and 4-aminoantipyrine,
respectively. The compounds were characterized by elemental analysis and X-ray single crystal determination. Compound (1) crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 14.919(1), b = 8.249(2), c = 41.515(4) Å, β = 111.054(2)°, V = 4768.1(13) Å3, Z = 12, R1 = 0.0765, and wR2 = 0.1733. Compound (2) crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 7.826(1), b = 13.791(1), c = 17.090(2) Å, β = 100.137(2)°, V = 1815.7(3) Å3, Z = 4, R1 = 0.0334, and wR2 = 0.0736. Both molecules of the compounds display E configuration with respect to the C=N double bonds. In the crystal structure of (1), molecules are linked via intermolecular N–H···O hydrogen bonds, forming chain structure along the a axis. In the crystal structure of (2), molecules are linked via weak Br···O interactions, forming chain structure along the c axis.
Graphical Abstract
The synthesis and crystal structures of two new Schiff bases have been prepared and characterized.
Content Type Journal Article
DOI 10.1007/s10870-010-9839-y
Authors
Mei-An Zhu, Fuyang Normal University Department of Chemistry and Chemical Engineering Fuyang 236000 People’s Republic of China
Xiao-Yang Qiu, Shangqiu Normal University Department of Chemistry Shangqiu 476000 People’s Republic of China
Synthesis and structure of a new thiocyanato-bridged one-dimensional coordination polymer, [Cd(NCS)2(TPPO)]n (1, TPPO = triphenylphosphine oxide), have been described. The title compound crystallizes in the monoclinic P21/c space group with the unit cell parameters: a = 9.4917(4) Å, b = 22.2895(11) Å, c = 11.3300(5) Å, β = 117.433(3)°, V = 2127.49(17) Å3, and Z = 4. The single crystal X-ray diffraction revealed that the structure of 1 features thiocyanate bridges and 1D zigzag chains. The chains consist of thiocyanato-bridged five-coordinated Cd atoms. And
the coordination fashion of thiocyanate group is different from the previous reported five-coordinated Cd-NCS systems.
Index Abstract
The synthesis and structure of a thiocyanato-bridged one-dimensional supramolecular, [Cd(NCS)2 (TPPO)]n (1, TPPO = triphenylphosphine oxide), have been described.
Content Type Journal Article
DOI 10.1007/s10870-010-9834-3
Authors
Li Li, Ningxia University College of Chemistry and Chemical Engineering Yinchuan Ningxia 750021 People’s Republic of China
Jun Liang, Ningxia University College of Chemistry and Chemical Engineering Yinchuan Ningxia 750021 People’s Republic of China
Guangru Tian, Shandong University Department of Chemistry Jinan Shandong 250100 People’s Republic of China
A cocrystal of caffeine (caf) and 2-hydroxy-1-naphthoic acid (2H1NA), namely, (caf)·(2H1NA), was discovered via a screening method based on solution-mediated phase transformation (SMPT). The components crystallize as a two-component hydrogen-bonded assembly involving both an intermolecular O–H···N and intramolecular
O–H···O hydrogen bond. The assemblies stack parallel and offset. Crystal data: monoclinic P 21/n space group, a = 7.909(2) Å, b = 15.275(5) Å, c = 14.704(5) Å, β = 103.66(1)°, Z = 4, V = 1726.1(9) Å3, Dc = 1.471 g/cm3 and R1 = 0.081, wR2 = 0.163. The cocrystal (caf)·(2H1NA) was also subjected to polymorph screening using 15 different solvents, with all resulting solids being identified as the
original form.
Graphical Abstract
A cocrystal of caffeine and 2-hydroxy-1-naphthoic acid was discovered via a screening method and is shown to form a two-component
hydrogen-bonded molecular assembly based on an intermolecular O–H⋯N and intramolecular O–H⋯O hydrogen bond.
Content Type Journal Article
DOI 10.1007/s10870-010-9766-y
Authors
Dejan-Krešimir Bučar, Solid State Sciences, Global Pharmaceutics R&D, Abbott Laboratories North Chicago IL 60064 USA
Rodger F. Henry, Structural Chemistry, Global Pharmaceutics R&D, Abbott Laboratories Abbott Park IL 60064 USA
Richard W. Duerst, Microscopy Group, Global Pharmaceutics R&D, Abbott Laboratories Abbott Park IL 60064 USA
Xiaochun Lou, Solid State Sciences, Global Pharmaceutics R&D, Abbott Laboratories North Chicago IL 60064 USA
Leonard R. MacGillivray, University of Iowa Chemistry Department Iowa City IA 52242 USA
Geoff G. Z. Zhang, Solid State Sciences, Global Pharmaceutics R&D, Abbott Laboratories North Chicago IL 60064 USA
(5-Methyl-3-phenyl-1H-pyrazol-1-yl)-[5-(p-tolylamino)-2H-1,2,3-triazol-4-yl]methanone was synthesized and characterized by 1H NMR, MS and IR spectra data. The structure of title compound was identified by X-ray diffraction. Compound, C20H18N6O, Mr = 358.40, crystallizes in the triclinic space group P-1 with unit cell parameters a = 10.303(6), b = 12.489(7), c = 15.305(9) Å, α = 108.489(12), β = 101.920(11), γ = 96.971(13)°, V = 1790.0(17) Å3, Z = 4, Dx = 1.330 mg/cm3. The final R was 0.0520.
Graphical Abstract
(5-Methyl-3-phenyl-1H-pyrazol-1-yl)-[5-(p-tolylamino)-2H-1,2,3-triazol-4-yl]methanone was synthesized.
Content Type Journal Article
DOI 10.1007/s10870-010-9798-3
Authors
Zi-Ping Cao, Lanzhou University State Key Laboratory of Applied Organic Chemistry, Institute of Organic Chemistry, College of Chemistry and Chemical Engineering Lanzhou Gansu 730000 People’s Republic of China
Hong-Ru Dong, Lanzhou University State Key Laboratory of Applied Organic Chemistry, Institute of Organic Chemistry, College of Chemistry and Chemical Engineering Lanzhou Gansu 730000 People’s Republic of China
Guo-Liang Shen, Lanzhou University State Key Laboratory of Applied Organic Chemistry, Institute of Organic Chemistry, College of Chemistry and Chemical Engineering Lanzhou Gansu 730000 People’s Republic of China
Heng-Shan Dong, Lanzhou University State Key Laboratory of Applied Organic Chemistry, Institute of Organic Chemistry, College of Chemistry and Chemical Engineering Lanzhou Gansu 730000 People’s Republic of China
Two cocrystals of 2,2′-diamino-4,4′-bis(1,3-thiazole) (DABTZ) with 2,5-bis(4-pyridyl)-3,4-diaza-2,4-hexadiene (bpdh) and 1,2-bis(4-pyridyl)ethylenediamine
(bpen) {[(DABTZ)(bpdh)] and [(DABTZ)(bpen)], respectively} have been synthesized and characterized by elemental analysis,
IR-, 1H NMR-, 13C NMR spectroscopy and were studied by thermal analysis and X-ray crystallography. Self-assembly of these compounds in the
solid state is likely caused by hydrogen bonding with minor contributions from π–π stacking, C–H···π and possibly charge transfer
interactions.
Graphical Abstract
Two cocrystals of 2,2′-diamino-4,4′-bis(1,3-thiazole) with 2,5-bis(4-pyridyl)-3,4-diaza-2,4-hexadiene and 1,2-bis(4-pyridyl)ethylenediamine
have been synthesized and characterized.
Content Type Journal Article
DOI 10.1007/s10870-010-9819-2
Authors
Jafar Abedini, Payame Noor University Department of Chemistry Abhar Zanjan Islamic Republic of Iran
Robabeh Safiei, Payame Noor University Department of Chemistry Abhar Zanjan Islamic Republic of Iran
Zohreh Rashidi Ranjbar, Tarbiat Modares University Department of Chemistry, Faculty of Sciences PO Box 14155-4838 Tehran Islamic Republic of Iran
Ali Morsali, Tarbiat Modares University Department of Chemistry, Faculty of Sciences PO Box 14155-4838 Tehran Islamic Republic of Iran
The coordination polymer [Cu(ppca′)2(H2O)(HgI2)](H2O) (1) was synthesized hydrothermally using the ligand 3,4′-bipyridine-6-carboxylic acid (ppca′). Structure 1 consists of square pyramidal copper (II) units linked by mercury (II) iodide into one-dimensional zigzag chains, which hydrogen
bond into double chains. These ladders are further hydrogen bonded into a three-dimensional network that crystallizes in the
monoclinic C2/c space group. In structure 1, a = 16.9058(10) Å, b = 11.2645(6) Å, c = 27.2707(15) Å, and β = 92.754(1)°.
Graphical Abstract
The coordination polymer [Cu(ppca′)2(H2O)(HgI2)](H2O) (1) was synthesized hydrothermally using the ligand 3,4′-bipyridine-6-carboxylic acid (ppca′). The coordination sphere about
the copper (II) and mercury (II) ions in the coordination polymer [Cu(ppca′)2(H2O)(HgI2)](H2O) (1). Displacement ellipsoids are drawn at the 50% probability level.
= mercury (II),
= copper (II),
= iodide,
= oxygen,
= nitrogen,
= carbon, and
= hydrogen (where not hidden).
.
Content Type Journal Article
DOI 10.1007/s10870-010-9796-5
Authors
Rachel C. Severance, University of South Carolina Department of Chemistry and Biochemistry 631 Sumter Street Columbia SC 29208 USA
Joe Ellsworth, University of South Carolina Department of Chemistry and Biochemistry 631 Sumter Street Columbia SC 29208 USA
Mark D. Smith, University of South Carolina Department of Chemistry and Biochemistry 631 Sumter Street Columbia SC 29208 USA
Jennifer Kelley, Francis Marion University Department of Chemistry Hwy 301 N Florence SC 29502 USA
LeRoy Peterson, Francis Marion University Department of Chemistry Hwy 301 N Florence SC 29502 USA
Hans-Conrad zur Loye, University of South Carolina Department of Chemistry and Biochemistry 631 Sumter Street Columbia SC 29208 USA
The title compounds C7H8ClN3O2S, (I), and C9H10ClN3O4S2, (II), both crystallize in monoclinic space group P21/c with unit cell parameters (I) a = 7.9402(7), b = 10.6312(9), c = 11.7626(10), Å, β = 99.271(5)°, Z = 4 and (II) a = 5.1439(2), b = 9.0636(4), c = 27.1814 (7), Å, β = 95.116(2)°, Z = 4. In (I) the molecule consists of a 5-pyridine-4-yl group bonded to the carbon atom
at the 5 position of (1, 3, 4) oxadiazole-2 thione hydrochloride monohydrate. The angle between the mean planes of the oxadiazole
and pyridine rings is 9.6(6)°. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent
water molecule and weak O–H···Cl, O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists
of 4 [5-ethylsulfanyl)-(1, 3, 4) thiadiazole-2-yl]-pyridinium perchlorate, (C9H10N3S2)+(ClO4)−, cation–anion pairs, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular
interactions operating between the ionic species that form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network
which generates a sheet motif structure in the unit cell. It is also supported by weak intermolecular Cg···Cg π–π and Cl–O···Cg
π-ring interactions which gives additional support to molecular packing stability in the unit cell. Geometry optimized MOPAC
AM1 computational calculations on each compound provides support to the structural features in their respective crystal structures.
Index Abstract
The crystal structures of 5-Pyridine 4-yl-3H-(1,3,4) oxadiazole-2 thione hydrochloride monohydrate, C7H8ClN3O2S, (I), and 4 [5-Ethylsulfanyl)-(1,3,4) thiadiazole-2-yl]-pyridinium perchlorate, C9H10ClN3O4S2, (II) are investigated. Both molecules crystallize in the monoclinic space group P21/c. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent water molecule and weak O–H···Cl,
O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists of cation–anion pairs, (C9H10N3S2)+(ClO4)−, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular interactions operating
between the ionic species which form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network which generates
a sheet motif structure in the unit cell. The geometric and packing parameters of both structures are described and compared
to a MOPAC AM1 computational calculation.
Content Type Journal Article
DOI 10.1007/s10870-010-9824-5
Authors
Jerry P. Jasinski, Keene State College Department of Chemistry 229 Main Street Keene NH 03435-2001 USA
M. K. Bharty, Banaras Hindu University Department of Chemistry Varanasi 221 005 India
N. K. Singh, Banaras Hindu University Department of Chemistry Varanasi 221 005 India
S. K. Kushwaha, Banaras Hindu University Department of Chemistry Varanasi 221 005 India
Ray J. Butcher, Howard University Department of Chemistry Washington DC 20059 USA
A new compound, 1,3-bis[2-(pyrrol-2-carbonyloxy)ethoxy]benzene (1), was synthesized and characterized by X-ray diffraction. The crystal is monoclinic, space group P21/c with a = 6.3571(7), b = 11.0416(11), c = 28.156(3) Å, b = 92.821(2), V = 1974.0(4) Å3, Z = 4, Dc = 1.293 g/cm3, F(000) = 808, μ = 0.097 mm−1. The final R = 0.0395 and wR = 0.0927 for 3478 observed reflections with I > 2 σ(I), and R = 0.0660 and wR = 0.1058 for all reflections. The title compound assembles into 2-D structure through a catemer type N–H⋯O hydrogen bonding
motif and further forms 3-D structure through C–H···O hydrogen bonds.
Graphical Abstract
In the crystal, the title compound forms infinite two dimensional layers via strong N–H⋯O hydrogen bonds. These layers are
extended into a three dimensional network via a relatively weak C–H⋯O contact.
Content Type Journal Article
DOI 10.1007/s10870-010-9810-y
Authors
Shipeng Sun, Tianjin Normal Uinversity Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry Tianjin 300387 China
Li Dong, Tianjin Normal Uinversity Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry Tianjin 300387 China
Jianhua Guo, Tianjin Normal Uinversity Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry Tianjin 300387 China
Zhenming Yin, Tianjin Normal Uinversity Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry Tianjin 300387 China
A new coordination polymer, {[Na2Cu(Ac)4(H2O)]·H2O}n (HAc = acetic acid), has been synthesized and structurally characterized by IR spectroscopy and X-ray crystallography. The
compound crystallizes in the orthorhombic system, space group Pccn with a = 16.9076(17) Å, b = 11.8375(12) Å, c = 15.7567(16) Å, V = 3153.6(6) Å3. Four oxygen atoms from different Ac− groups coordinate to the copper atom in a square-planar arrangement. Each sodium ion is in a distorted octahedral environment,
being coordinated by one aqua ligand and five acetate oxygen atoms from two adjacent [Cu(Ac)4] units. An alternating arrangement of metal ions and bridging acetate ligands results in the formation of two-dimensional
sheets which are further linked into a three-dimensional network by the water molecules between the layers through rich hydrogen
bonds.
Graphical Abstract
The title compound {[Na2Cu(Ac)4(H2O)]·H2O}n (HAc = acetic acid) was synthesized and structurally characterized by X-ray crystallography. Four oxygen atoms from different
Ac– groups coordinate to the copper atom in a square-planar arrangement. Each sodium ion is in a distorted octahedral environment,
being coordinated by one aqua ligand and five acetate oxygen atoms from two adjacent [Cu(Ac)4] units. An alternating arrangement of metal ions and bridging acetate ligands results in the formation of two-dimensional
sheets which are further linked into a three-dimensional network by the water molecules between the layers through rich hydrogen
bonds.
Content Type Journal Article
DOI 10.1007/s10870-010-9813-8
Authors
Qing-Xiang Li, Wuhan Institute of Technology Key Laboratory for Green Chemical Process of Ministry of Education Wuhan 430073 People’s Republic of China
Qiao Li, Wuhan Institute of Technology Key Laboratory for Green Chemical Process of Ministry of Education Wuhan 430073 People’s Republic of China
Yun-Jun Shen, Wuhan Institute of Technology Key Laboratory for Green Chemical Process of Ministry of Education Wuhan 430073 People’s Republic of China
Xiang-Gao Meng, Huazhong Normal University College of Chemistry Wuhan 430079 People’s Republic of China
Feng-Ping Luan, Wuhan Institute of Technology Key Laboratory for Green Chemical Process of Ministry of Education Wuhan 430073 People’s Republic of China
Ai-Hua Xiang, Wuhan Institute of Technology Key Laboratory for Green Chemical Process of Ministry of Education Wuhan 430073 People’s Republic of China
All molecular configurations differing in the position of hydrogen atoms (protons) in hydrogen bonds and satisfying periodic
boundary conditions have been calculated for the unit cells of CS-I, HS-III, and TS-IV gas hydrate frameworks. The configurations
obtained are ranged according to the number of stronger trans-configurations of hydrogen-bound molecular pairs and according to the type of spatial symmetry. The configuration symmetry
was analyzed taking into account the additional antisymmetry operation, which is related to the change in the direction of
all hydrogen bonds. The strong dependence of the framework properties on the specific position of protons in H bonds is established.
Content Type Journal Article
DOI 10.1134/S1063774510030016
Authors
M. V. Kirov, Siberian Branch of the Russian Academy of Sciences Institute of the Earth Cryosphere Tyumen 625000 Russia
It is shown by Hall measurements that quenching complexly doped Ge1 − xSix〈Cu, Al〉 (0 ≤ x ≤ 0.20) crystals from 1050–1080 K leads to the formation of additional electroactive acceptor centers in them. The activation
energy of these centers increases linearly with an increase in the silicon content in the crystal and is described by the
relation Ekx = (52 + 320x) meV. Annealing these crystals at 550–570 K removes the additional acceptor levels. It is established that the most likely
model for the additional electroactive centers is a pair composed of substituent copper and aluminum atoms (CusAls) or interstitial copper and substituent aluminum atoms (CuiAls). It is shown that the generation of additional deep acceptor levels must be taken into account when using the method of
precise doping of Ge1 − xSix〈Al〉 crystals with copper.
Content Type Journal Article
DOI 10.1134/S1063774510030168
Authors
G. Kh. Azhdarov, Academy of Sciences of Azerbaijan Institute of Physics Baku 370143 Azerbaijan
Z. M. Zeynalov, Ganja State University Ganja Azerbaijan
Z. M. Zakhrabekova, Academy of Sciences of Azerbaijan Institute of Physics Baku 370143 Azerbaijan
A. I. Kyazimova, Ganja State University Ganja Azerbaijan
The principle of modular crystal structure has been formulated and the possibility of choosing a module of a specified structure
type for its subsequent modular design is discussed. The modular characteristics of some structure types based on cubic close
packing (fundamental and basic modules and the module that can be used to obtain a certain variety of modular structures related
to the initial parent type) are described. Possible ways to obtain such a module and the algorithm for choosing it are considered.
A comparative analysis of the theoretically derived module with the modules of experimentally determined modular structures
is performed by the example of spinelloids (materials with spinel-like structure).
Content Type Journal Article
DOI 10.1134/S1063774510030028
Authors
V. V. Ivanov, South Russian State Technical University Novocherkassk 346400 Russia
V. M. Talanov, South Russian State Technical University Novocherkassk 346400 Russia
One-dimensional (1D) SnF2 single crystals have been obtained by crystallization from melt in the inner channels of single-wall carbon nanotubes (SWCNTs).
SWCNTs with an inner diameter of 1.02–1.4 nm, synthesized by electric-arc discharge and chemically purified, were used for
incorporation. The synthesized 1D SnF2 single crystal-SWCNT composites are basically characterized by X-ray diffraction, energy-dispersive analysis, electron microscopy,
and chemical analysis. The characteristic motifs of tin cation distribution in the SWCNT inner channel confirm the formation
of SnF2 single crystals.
Content Type Journal Article
DOI 10.1134/S1063774510030223
Authors
R. M. Zakalyukin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
L. N. Demyanets, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. A. Kiselev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. S. Kumskov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
M. B. Kislov, Russian Academy of Sciences Institute of Problems of Chemical Physics pr. Akademika Semenova 1 Chernogolovka, Moscow oblast 142432 Russia
A. V. Krestinin, Russian Academy of Sciences Institute of Problems of Chemical Physics pr. Akademika Semenova 1 Chernogolovka, Moscow oblast 142432 Russia
J. L. Hutchison, Department of Materials at Oxford University Oxford UK
The unit cell parameters of KTiOPO4 and KTiOAsO4 single crystals are measured in the temperature range from room temperature to 20 K. It is found that the unit cell volume
of the single crystals changes smoothly. With a decrease in temperature, the c parameter remains almost unchanged. In a certain temperature range, the linear temperature dependence of the a and b parameters is violated. An X-ray diffraction study of KTiOAsO4 single crystals is performed at T = 293 and 30 K. With a decrease in temperature, the electron density in the channels of the structure undergoes a redistribution,
suggesting that at room temperature the state of the potassium ions is characterized by the dynamic and static disordering.
The nonuniformity of the distribution of the electron density at the junctions of TiO6 octahedra and AsO4 tetrahedra is significantly enhanced in relation to that at the corresponding junctions in the KTiOPO4 structure. It has been experimentally established that the geometry of the tetrahedral anions makes a decisive contribution
to the nonlinearity of KTiOAsO4 single crystals.
Content Type Journal Article
DOI 10.1134/S1063774510030089
Authors
N. E. Novikova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
I. A. Verin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
N. I. Sorokina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
O. A. Alekseeva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
M. Tseitlin, Ariel University Center of Samaria Ariel Israel
M. Roth, The Hebrew University of Jerusalem Faculty of Science Jerusalem Israel
The data in the literature and our results of studying the piezoelectric effect in ferroelectric liquid crystals are analyzed.
The existing theories of this effect in liquid crystals are discussed. The parametric transformations of electromechanical
oscillations in ferroelectric liquid crystals are considered.
Content Type Journal Article
DOI 10.1134/S106377451003020X
Authors
E. V. Popova, National Academy of Sciences of Ukraine Institute for Single Crystals Kharkov 61001 Ukraine
A. P. Fedoryako, National Academy of Sciences of Ukraine Institute for Single Crystals Kharkov 61001 Ukraine
The three-dimensional structure of unligated laccase from Cerrena maxima was established by X-ray diffraction at 1.76-Å resolution; Rwork = 18.07%, Rfree = 21.71%, rmsd of bond lengths, bond angles, and chiral angles are 0.008 Å, 1.19°, and 0.077°, respectively. The coordinate
error for the refined structure estimated from the Luzzati plot is 0.195 Å. The maximum average error in the atomic coordinates
is 0.047 Å. A total of 99.4% of amino-acid residues of the polypeptide chain are in the most favorable, allowable, and accessible
regions of the Ramachandran plot. The three-dimensional structures of the complexes of laccase from C. maxima with molecular oxygen and hydrogen peroxide were determined by the molecular simulation. These data provide insight into
the structural aspect of the mechanism of the enzymatic cycle. The structure factors and the refined atomic coordinates were
deposited in the Protein Data Bank (PDB-ID code is 3DIV).
Content Type Journal Article
DOI 10.1134/S1063774510030120
Authors
Yu. N. Zhukova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. V. Lyashenko, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. A. Lashkov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. A. Gur’yanov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Yu. V. Kobyl’skaya, 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
A. M. Mikhailov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Homogeneous crystals of Ca0.59Sr0.41F2 alloy (sp. gr., Fm
-
3
m, a = 0.56057 nm), corresponding to the point of minimum in the melting curve in the CaF2-SrF2 phase diagram, have been grown by the vertical Bridgman method. The optical, mechanical, electrical, and thermophysical properties
of Ca0.59Sr0.41F2 and MF2 crystals (M = Ca, Sr) have been studied and comparatively analyzed. Ca0.59Sr0.41F2 crystals are transparent in the range of 0.133–11.5 μm, have refractive index nD = 1.436, microhardness Hμ = 2.63 ± 0.10 GPa, ion conductivity σ = 5 × 10−5 S/cm at 825 K, and thermal conductivity k = 4.0 W m−1 K−1 at 300 K. It is shown that the optical properties of Ca0.59Sr0.41F2 crystals are intermediate between those of CaF2 and SrF2, whereas their mechanical and electrical characteristics are better than the latter compounds.
Content Type Journal Article
DOI 10.1134/S1063774510030247
Authors
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
N. I. Sorokin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. A. Bezhanov, Moscow State University Skobeltsyn Institute of Nuclear Physics Moscow 119991 Russia
S. P. Chernov, Moscow State University Moscow 119992 Russia
P. A. Popov, Petrovsky Bryansk State University 241036 Bryansk Russia
B. P. Sobolev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Single crystals of potassium titanyl phosphate doped with hafnium are grown by spontaneous flux crystallization. Their physical
properties are studied, and the structure of three KTi1 − xHfxOPO4 crystals (x = 0.01, 0.03, and 0.12) is determined. In the crystals studied, hafnium mostly occupies the second titanium position. The
doping of KTP crystals with hafnium results in an elongation of K-O bonds in the potassium polyhedra and, as a consequence,
in a considerable (by approximately 180°C) decrease in the temperature of ferroelectric phase transition. The magnitude of
anomalous permittivity substantially decreases. The electrical conduction in the specimens studied decreases by approximately
half an order of magnitude in the low-temperature region but remains almost unchanged in the high-temperature region. Even
at minor concentrations, the presence of a hafnium additive in the specimens considerably (by 35%) enhances the intensity
of the second harmonic generation of laser radiation.
Content Type Journal Article
DOI 10.1134/S1063774510030077
Authors
E. I. Orlova, Moscow State University Faculty of Physics Moscow 119992 Russia
E. P. Kharitonova, Moscow State University Faculty of Physics Moscow 119992 Russia
N. E. Novikova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
I. A. Verin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
O. A. Alekseeva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
N. I. Sorokina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
V. I. Voronkova, Moscow State University Faculty of Physics Moscow 119992 Russia
The structural changes in the multilamellar lipid membranes of dipalmitoylphosphatidylcholine (DPPC)/cholesterol and DPPC/ceramide
VI binary systems during hydration and dehydration have been studied by neutron diffraction. The effect of cholesterol and
ceramide on the kinetics of water exchange in DPPC membranes is characterized. Compared to pure DPPC, membranes of binary
systems swell faster during hydration (with a characteristic time of ∼30 min). Both compounds, ceramide VI and cholesterol,
similarly affect the hydration of DPPC membranes, increasing the repeat distance due to the bilayer growth. However, in contrast
to cholesterol, ceramide significantly reduces the thickness of the membrane water layer. The introduction of cholesterol
into a DPPC membrane slows down the change in the parameters of the bilayer internal structure during dehydration. In the
DPPC/ceramide VI/cholesterol ternary system (with a molar cholesterol concentration of 40%), cholesterol is partially released
from the lamellar membrane structure into the crystalline phase.
Content Type Journal Article
DOI 10.1134/S1063774510030193
Authors
N. Yu. Ryabova, Joint Institute for Nuclear Research ul. Joliot-Curie 6 Dubna, Moscow oblast 141980 Russia
M. A. Kiselev, Joint Institute for Nuclear Research ul. Joliot-Curie 6 Dubna, Moscow oblast 141980 Russia
A. M. Balagurov, Moscow State University Skobeltsyn Institute of Nuclear Physics Moscow 119991 Russia
Some of the properties of natural rock salt are described. This rock is of great practical interest, because, along with its
conventional applications in the chemical and food industries, it is promising for use in engineering underground radioactive
waste storages and natural gas reservoirs. The results of structural and texture studies of rock salt by neutron diffraction
are discussed. The nature of the salt permeability under temperature and stress gradients is theoretically estimated.
Content Type Journal Article
DOI 10.1134/S1063774510030144
Authors
A. N. Nikitin, Joint Institute for Nuclear Research Frank Laboratory of Nuclear Physics Dubna, Moscow oblast 141980 Russia
O. A. Pocheptsova, Joint Institute for Nuclear Research Frank Laboratory of Nuclear Physics Dubna, Moscow oblast 141980 Russia
S. Matthies, Joint Institute for Nuclear Research Frank Laboratory of Nuclear Physics Dubna, Moscow oblast 141980 Russia
The synthesis and single-crystal X-ray diffraction study of Cs[UO2(SeO4)(OH)] · 1.5H2O (I) and Cs[UO2(SeO4)(OH)] · H2O (II) are performed. Compound I crystallizes in the monoclinic crystal system, a = 7.2142(2) Å, b = 14.4942(4) Å, c = 8.9270(3) Å, β = 112.706(1)°, space group P21/m, Z = 4, and R = 0.0222. Compound II is monoclinic, a = 8.4549(2) Å, b = 11.5358(3) Å, c = 9.5565(2) Å, β = 113.273(1)°, space group P21/c, Z = 4, and R = 0.0219. The main structural units of crystals I and II are [UO2(SeO4)(OH)]− layers which belong to the AT3M2 crystal chemical group of uranyl complexes (A = UO22+, T3 = SeO42−, and M2 = OH−). In structure I, johannite-like layers are found. Structure II is a topological isomer of I. The two structures differ in the number of U(VI) atoms bound to the central atom by all bridging ligands.
Content Type Journal Article
DOI 10.1134/S1063774510030041
Authors
L. B. Serezhkina, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
E. V. Peresypkina, Russian Academy of Sciences Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
A. V. Virovets, Russian Academy of Sciences Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
D. V. Pushkin, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
A. G. Verevkin, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
Cs[VO2(NO3)2] (I), MoO2(NO3)2 (II), and Cs[MoO2(NO3)3] (III) complexes have been obtained by crystallization from nitric solutions and studied by single-crystal X-ray diffraction. Complexes
I and II contain infinite zigzag chains of similar compositions, [VO2(NO3)2]− and [MoO2(NO3)2], in which V and Mo atoms form, respectively, trigonal- and pentagonal-bipyramidal polyhedra. Each of these polyhedrons also
contains one terminal and two bridge O atoms and two terminal NO3 groups which are monodentate and bidentate in complexes I and II, respectively. Complex III has an island structure and consists of Cs+ cations and [MoO2(NO3)3]− anions, in which the Mo atom is surrounded by one bidentate NO3 group and two monodentate NO3 groups and two terminal O atoms in the cis-positions; oxygen atoms form a polyhedron in the form of distorted octahedron. According to the ab initio calculation of
isolated MoO2(NO3)2 molecules in the gas phase and solution, the coordination environment of the Mo atom, similarly to the Cr(VI) atom in CrO2(NO3)2, is formed by two bidentate nitrate groups and two terminal O atoms (polyhedron- twisted trigonal prism).
Content Type Journal Article
DOI 10.1134/S1063774510030053
Authors
I. V. Morozov, Moscow State University Moscow 119991 Russia
D. M. Palamarchuk, Moscow State University Moscow 119991 Russia
V. F. Kozlovsky, Moscow State University Moscow 119991 Russia
S. I. Troyanov, Moscow State University Moscow 119991 Russia
Trifluoromethyl derivatives of C82 have been obtained by the reaction between a higher fullerene mixture and trifluoromethyliodide, with subsequent isolation
by high-performance liquid chromatography. The crystal and molecular structures of C82(CF3)12 and C82(CF3)18 have been determined by single crystal X-ray diffraction using synchrotron radiation. Both molecules are derivatives of C2-C82 fullerene (isomer 3).
Content Type Journal Article
DOI 10.1134/S1063774510030119
Authors
S. I. Troyanov, Moscow State University Moscow 119992 Russia
N. B. Tamm, Moscow State University Moscow 119992 Russia
Nanowires have been prepared by the high-temperature oxidation of Si whiskers. The dependences of the nanowire formation on
the oxidation parameters have been investigated. The oxidation rate is shown to depend on the whisker diameter. Oxidation
in dry oxygen at temperatures no higher than 950°C results in self-stopping; i.e., the nanowire diameter is stabilized. Stabilization
is not observed at oxidation temperatures above 950°C or at oxidation in wet oxygen. Oxidation at higher temperatures made
it possible to obtain nanowires ≤5 nm in diameter in relatively thick (up to 200 nm in diameter) whiskers.
Content Type Journal Article
DOI 10.1134/S1063774510030211
Authors
A. N. Stepanova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. I. Muratova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
L. N. Obolenskaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
O. M. Zhigalina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. A. Kiselev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
E. I. Givargizov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Layered oxycarbonate Bi2Sr4Cu2CO3O8 single crystals have been obtained for the first time by free growth in closed vapor-phase cavities. The morphology, structure,
composition, and superconducting properties of these crystals have been investigated.
Content Type Journal Article
DOI 10.1134/S1063774510030259
Authors
J. I. Gorina, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
G. A. Kaljuzhnaya, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
M. V. Golubkov, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
V. V. Rodin, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
N. N. Sentjurina, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
V. A. Stepanov, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
S. G. Chernook, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
O. E. Omel’yanovskii, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
A. V. Sadakov, Russian Academy of Sciences Lebedev Physical Institute Leninskiĭ pr. 53 Moscow 119991 Russia
Lipid membranes are a subject of contemporary interdisciplinary studies at the junction of biology, biophysics, pharmacology,
and bionanotechnology. The results of the structural studies of several types of lipid membranes by the lamellar and lateral
diffraction of X-ray synchrotron radiation are presented. The experiments were performed at the Mediana and DICSI stations
of the Siberia-2 synchrotron radiation source at the Russian Research Center Kurchatov Institute. The data obtained are compared
with the results of studying lipid membranes at the small-angle scattering beamlines D22 and D24 at LURE (France) and at the
A2 beamline at DESY (Germany). The parameters of the DICSI station are shown to meet the basic requirements for the structural
study of lipid systems, which are of fundamental and applied interest.
Content Type Journal Article
DOI 10.1134/S106377451003017X
Authors
M. A. Kiselev, Joint Institute for Nuclear Research Dubna, Moscow oblast Russia
E. V. Ermakova, Joint Institute for Nuclear Research Dubna, Moscow oblast Russia
N. Yu. Ryabova, Joint Institute for Nuclear Research Dubna, Moscow oblast Russia
O. V. Nayda, Russian Research Center Kurchatov Institute Kurchatov Center for Synchrotron Radiation and Nanotechnology Moscow Russia
A. V. Zabelin, Russian Research Center Kurchatov Institute Kurchatov Center for Synchrotron Radiation and Nanotechnology Moscow Russia
D. K. Pogorely, Russian Research Center Kurchatov Institute Kurchatov Center for Synchrotron Radiation and Nanotechnology Moscow Russia
V. N. Korneev, Russian Academy of Sciences Institute of Cell Biophysics Pushchino, Moscow oblast Russia
A. M. Balagurov, Joint Institute for Nuclear Research Dubna, Moscow oblast Russia
The behavior of 1,3-diphenyl-5-(benzothiazol-2-yl)formazan as a bidentate ligand in the synthesis of the mononuclear palladium
complex was investigated using slow diffusion. According to the X-ray diffraction study, the PdN4 coordination unit has a
distorted square structure. The ligands form two six-membered chelate rings formed through the N1 and N4 atoms of the formazan
fragment.
Content Type Journal Article
DOI 10.1134/S1063774510030090
Authors
A. V. Zaĭdman, Ural State Forest Engineering University Sibirskiĭ trakt 37 Yekaterinburg 620100 Russia
I. G. Pervova, Ural State Forest Engineering University Sibirskiĭ trakt 37 Yekaterinburg 620100 Russia
Z. G. Rezinskikh, Ural State Forest Engineering University Sibirskiĭ trakt 37 Yekaterinburg 620100 Russia
I. N. Lipunov, Ural State Forest Engineering University Sibirskiĭ trakt 37 Yekaterinburg 620100 Russia
P. A. Slepukhin, Russian Academy of Sciences Postovsky Institute of Organic Synthesis, Ural Division Yekaterinburg 620219 Russia
The W-Al2O3 system is considered at a basic component ratio of 1: 1. The composition and component concentrations in the closed system
under isobaric-isothermal conditions and a residual pressure of 1 × 10−5 bar are determined by stochastic simulation and the minimization of the Gibbs free energy. The basic chemical reactions leading
to tungsten oxidation near the Al2O3 melting temperature are determined, and the possibilities of their occurrence are calculated. Understanding the behavior
of the system under these conditions allows one to stabilize the conditions for growing leucosapphire crystals from melt.
Content Type Journal Article
DOI 10.1134/S1063774510030235
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
With the aim of elucidating the nature of anomalies in the physical properties of K3H(SO4)2 crystals that arise as the temperature grows, the dielectric and optical properties of the crystals are studied, an X-ray
diffraction analysis of single-crystal and polycrystalline specimens are performed, and the morphology and chemical composition
are studied by scanning electron microscopy and energy-dispersive X-ray spectroscopy. As a result of the studies performed,
a phase transition from the phase with the monoclinic symmetry (space group C2/c) to the phase with the trigonal symmetry (space group R
-
3
m) is found in a number of K3H(SO4)2 specimens at a temperature of ≈457 K, the responsibility of the dynamically disordered hydrogen-bond system for the rise
of high proton conductivity in the high-temperature phases of the crystals of this family is confirmed, and data on the solid-phase
reactions proceeding at high temperatures are obtained.
Content Type Journal Article
DOI 10.1134/S1063774510030065
Authors
I. P. Makarova, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
T. S. Chernaya, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
A. A. Filaretov, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
A. L. Vasil’ev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
I. A. Verin, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
V. V. Grebenev, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
V. V. Dolbinina, Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskiĭ pr. 59, Moscow, 119333 Russia
The complex compounds (H3L · Cl)[CoCl4] (I) and H2L[CuBr4] (II), where L is 2,4,6-tri(N,N-dimethylamino)methylphenol, were isolated in the crystalline state and studied by X-ray diffraction. The organic cations
were found to be outer-sphere ligands. All three nitrogen atoms of the tertiary amino groups are protonated. In compound I, the H3L3+ cation exists as the cis tautomer. In compound II, the H2L2+ dication exists as the trans isomer. In the crystal structure, the dications are arranged in layers via hydrogen bonds.
Content Type Journal Article
DOI 10.1134/S1063774510030107
Authors
O. V. Kovalchukova, Peoples’ Friendship University of Russia ul. Miklukho-Maklaya 6 Moscow 117198 Russia
A. I. Stash, Karpov Institute of Physical Chemistry ul. Vorontsovo pole 10 Moscow 105064 Russia
S. B. Strashnova, Peoples’ Friendship University of Russia ul. Miklukho-Maklaya 6 Moscow 117198 Russia
E. P. Romashkina, Peoples’ Friendship University of Russia ul. Miklukho-Maklaya 6 Moscow 117198 Russia
B. E. Zaĭtsev, Peoples’ Friendship University of Russia ul. Miklukho-Maklaya 6 Moscow 117198 Russia
The features of the structural transition of homeotropically oriented nematic liquid crystal (NLC) upon the interaction of
coherent longitudinal and shear waves in a cell with acoustically soft boundary conditions at the ends for the frequency range,
where the viscous wavelength is smaller and the elastic wavelength in NLC is larger than the mesophase layer thickness, have
been experimentally investigated. The data obtained are analyzed within a model developed for this problem geometry based
on a hypothesis postulating the flow mechanism of the orientational effect of ultrasound on NLC.
Content Type Journal Article
DOI 10.1134/S1063774510030181
Authors
O. A. Kapustina, Russian Academy of Sciences Andreev Institute of Acoustics ul. Shvernika 4 Moscow 117036 Russia
Some features of the ferroelectric behavior of triglycine sulphate crystals with a nonuniform distribution of chromium impurity
have been considered. The dielectric hysteresis loop of the samples is characterized by a large shift along both the polarization
axis and the electric field direction. The results are explained well within the phenomenological approach with allowance
for the gradient term in the expansion of free energy. It is established that the unipolarity coefficient and pyroelectric
signal of inhomogeneous crystals barely changes during multiple heating-cooling cycles.
Content Type Journal Article
DOI 10.1134/S1063774510030156
Authors
V. N. Shut, Vitebsk State University Vitebsk Belarus
I. F. Kashevich, Vitebsk State University Vitebsk Belarus
S. R. Syrtsov, Vitebsk State University Vitebsk Belarus
I. V. Shnaídshteín, Moscow State University Moscow 119992 Russia
Nominally pure LiYbF4 crystals have been grown by vertically directed crystallization in a fluorinating atmosphere. Their electric conductivity
was studied by measuring the complex impedance in the temperature range of 479–825 K. The ionic conductivity is 1.4 × 10−6 S/cm at 573 K. The temperature dependence of the electric conductivity has two ranges, with activation energies of 0.73 ±
0.02 eV (409–580 K) and 0.42 ± 0.02 eV (580–825 K). Our results are discussed using the model of hopping conductivity for
ionic crystals.
Content Type Journal Article
DOI 10.1134/S1063774510030132
Authors
N. I. Sorokin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskií pr. 59 Moscow 119333 Russia
D. N. Karimov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskií pr. 59 Moscow 119333 Russia
O. N. Komar’kova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskií pr. 59 Moscow 119333 Russia
The formula exp(−ln2((rXH − r0XH)/(rsymXH − r0XH))5/3) + exp(−ln2((rYH − r0YH)/(rsymYH − r0YH))5/3) = 1 is proposed, which relates the lengths of both covalent and hydrogen bonds in homo- and heterobridges. This formula
is justified by the experimental data from the CSD bank, which was obtained by neutron diffraction for 108 O-H...N hydrogen
bridges with bond angles exceeding 170°.
Content Type Journal Article
DOI 10.1134/S106377451003003X
Authors
G. V. Yukhnevich, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskiĭ pr. 31, Moscow, 119991 Russia
A precise X-ray diffraction study of a sillenite crystal with the initial composition Bi24(SixMn1−x)2O40 grown by the hydrothermal method showed the presence of diffraction reflections that make it possible to assign this crystal
to the sp. gr. P23, in contrast to the Bi24Si2O40 crystal with the sp. gr. I23. The distribution of cations over the two positions of the crystal structure of the general composition Bi24(Bi0.130(3)Si0.277(3)Mn1.593(3))O40 with three atoms (Bi, Si, Mn) in one position of the sp. gr. P 23 is established. The disymmetrization of the Bi24(Bi, Si, Mn)2O40 crystal is explained by the kinetic order-disorder phase transition, which is caused by the presence of several atoms with
different crystallochemical properties in one crystallographic position of the structure, in contrast to the Bi24Si2O40 crystal, where this phenomenon is absent.
Content Type Journal Article
DOI 10.1134/S1063774510020112
Authors
T. I. Mel’nikova, Lomonosov State Academy of Fine Chemical Technology Moscow Russia
G. M. Kuz’micheva, Lomonosov State Academy of Fine Chemical Technology Moscow Russia
V. B. Rybakov, Moscow State University Moscow 119992 Russia
N. B. Bolotina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskii pr. 59 Moscow 119333 Russia
A. B. Dubovsky, All-Russia Research Institute for Synthesis of Mineral Raw Materials ul. Institutskaya 1 Aleksandrov, Vladimirskaya oblast 601600 Russia
The reflection spectra in the fundamental-absorption region, 5–25 eV (250–40 nm), of optically active crystals with cubic
symmetry (NaClO3, NaBrO3) and uniaxial optically active crystal (LiIO3) have been investigated. It is shown that the reflection spectra of cubic crystals have a similar structure, which is determined
by the electronic transitions in the XO3 group. The comparison of these spectra with the corresponding spectrum of lithium iodide made it possible to determine the
type of transition in the spectra of cubic crystals. Using the projection operator method, it was shown that the sign of optical
rotation of cubic crystals with symmetry T is independent of the screw axis sign. Possible reasons for the unprecedentedy large optical rotation of lithium iodide crystal
in the optical axis direction are considered.
Content Type Journal Article
DOI 10.1134/S1063774510020197
Authors
V. I. Burkov, Moscow Institute of Physics and Technology Dolgoprudnyĭ, Moscow oblast 141700 Russia
V. N. Makhov, Moscow Institute of Physics and Technology Dolgoprudnyĭ, Moscow oblast 141700 Russia
The crystal structure of the new compound Rb2[Ti(VO2)3(PO4)3] obtained by hydrothermal synthesis in the RbCl-TiPO4-V2O5-B2O3-H2O system (a = 13.604(2) Å, c = 9.386(2) Å, sp. gr. P6cc, Z = 4, ρcalcd = 3.32 g/cm3) has been studied by X-ray diffraction (Xcalibur-S-CCD diffractometer, R = 0.038). It is shown that the isotypism of Rb2[Ti(VO2)3(PO4)3] and Cs2[Ti(VO2)3(PO4)3] is caused by the flexibility of a mixed anionic framework composed of phosphorus tetrahedra, vanadium five-vertex polyhedra,
and titanium octahedra (bases of the crystal structures of these compounds). The topological correlations between the structures
of titanium-vanadyl phosphates and benitoite and beryl silicates are analyzed.
Content Type Journal Article
DOI 10.1134/S1063774510020070
Authors
O. V. Yakubovich, Moscow State University, Moscow, 119992 Russia
E. V. Yakovleva, Moscow State University, Moscow, 119992 Russia
O. V. Dimitrova, Moscow State University, Moscow, 119992 Russia
A new compound (Rb0.50Ba0.25)[UO2(CH3COO)3] is synthesized and its crystal structure is studied by X-ray diffraction. The compound crystallizes in the form of yellow
plates belonging to the cubic crystal system. The unit cell parameter a = 17.0367(1) Å, V = 4944.89(5) Å3, space group I
-
4
3d, Z = 16, and R = 0.0182. The coordination polyhedron of the uranium atom is a hexagonal bipyramid with oxygen atoms of three acetate groups
and the uranyl group in the vertices. The crystal chemical formula of the uranium-containing group is AB301(A = UO22+, B01 = CH3COO−). The oxygen atoms of the acetate groups that enter the coordination polyhedron of uranium are bound to barium and rubidium
atoms.
Content Type Journal Article
DOI 10.1134/S1063774510020094
Authors
L. B. Serezhkina, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
E. V. Peresypkina, Russian Academy of Sciences Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
A. V. Virovets, Russian Academy of Sciences Institute of Inorganic Chemistry, Siberian Branch pr. Akademika Lavrent’eva 3 Novosibirsk 630090 Russia
V. V. Klepov, Samara State University ul. Akademika Pavlova 1 Samara 443011 Russia
A calculation technique and corresponding algorithms have been developed using the formalism of Fourier transform of finite
functions. A software package for obtaining distributions of cluster interatomic vectors from diffuse X-ray scattering has
been written and debugged. The programs were checked on a 30-atom cluster [CdTb3F26]. The attempts to obtain experimental data on a single crystal with nanoclusters using an Xcalibur S diffractometer (Oxford
Diffraction) with a coordinate CCD detector were no success. The standard diffractometer software contains errors that lead
to incorrect results upon the reconstruction of the distribution of diffuse scattering from different runs. These errors are
of little importance when Bragg peaks are processed.
Content Type Journal Article
DOI 10.1134/S106377451002029X
Authors
E. M. Burova, Moscow State University Moscow 119992 Russia
A. P. Dudka, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
B. M. Shchedrin, Moscow State University Moscow 119992 Russia
V. I. Simonov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
The structure of the cubic metastable βms phase of La2Mo2O9 single crystal has been precisely investigated by X-ray diffraction at 33 K for the first time. The measurement of the unit-cell
parameter of this crystal in the range from room temperature to 33 K showed that the unit-cell parameter and volume change
continuously in this range. The crystal has a similar structure at T = 33 K and at room temperature. A local lowering of the symmetry for La and Mo atoms, caused by their displacement, is confirmed,
and a similar displacement (which was not observed at room temperature) is revealed for O(1) atoms. The thermal parameters
for O(2) and O(3) atoms do not change with a decrease in temperature, in contrast to the thermal parameters of Mo, La, and
O(1) atoms. This fact indicates that the O(2) and O3 atoms in this crystal are statically disordered.
Content Type Journal Article
DOI 10.1134/S1063774510020057
Authors
O. A. Alekseeva, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
I. A. Verin, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. I. Sorokina, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. E. Novikova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
D. S. Kolesnikova, Moscow State University Moscow 119992 Russia
V. I. Voronkova, Moscow State University Moscow 119992 Russia
Mixed single crystals of [Co(OCN2H4)5(H2O)][ZnCl4] were grown by the isothermal evaporation of an aqueous solution. The crystal structure of this complex was established by
X-ray diffraction (R = 0.052 based on 7003 reflections). The crystals consist of [Co(OCN2H4)5(H2O)]2+ cations containing Co atoms in an octahedral coordination and [ZnCl4]2−] anions containing Zn atoms in a tetrahedral coordination. The carbamide molecules are involved in both intramolecular and
interionic hydrogen bonds. The H2O molecule forms hydrogen bonds with the anions.
Content Type Journal Article
DOI 10.1134/S1063774510020124
Authors
N. G. Furmanova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
T. S. Chernaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. F. Resnyanskiĭ, National Academy of Sciences of Kyrgyzstan Institute of Chemistry and Chemical Technology Chui pr. 267 Bishkek 720071 Kyrgyzstan
K. S. Sulaĭmankulov, National Academy of Sciences of Kyrgyzstan Institute of Chemistry and Chemical Technology Chui pr. 267 Bishkek 720071 Kyrgyzstan
Cytosine-cytosinium base pairs are interconnected by triple hydrogen bonds thereby resembling a pseudo-Watson-Crick pattern
and generates two characteristic R22(8)-motifs. Both molecules of the salicylic acids interconnect the base pair and lead to the formation of one dimensional
supramolecular hexameric tape along b-axis. This hexameric tape are sandwiched by the water molecules, one of the salicylic acid and salicylate anion which form
one dimensional and two dimensional supramolecular hydrogen bonded networks in the crystal packing. Macrocylic rings of cavities
are also noticed in the crystal structure.
Content Type Journal Article
DOI 10.1134/S1063774510020148
Authors
B. Sridhar, Indian Institute of Chemical Technology Laboratory of Crystallography Hyderabad 500 607 India
K. Ravikumar, Indian Institute of Chemical Technology Laboratory of Crystallography Hyderabad 500 607 India
Two types of lasing in cholesteric liquid crystals (LCs) in the range of luminescence of laser dye molecules have been investigated.
The first type belongs to the Bragg modes at the photonic band edge, which propagate along the normal to the LC layer. The
second type of lasing is related to the modes leaking into the substrate and propagating at small angles to the LC layer.
It is shown that the Bragg lasing efficiency can be significantly increased under wide-aperture optical pumping. The method
proposed for increasing the lasing efficiency is based on suppressing the excitation of leaky laser modes using partially
absorbing thin films as the coatings for LC-orienting substrates. Both experimental results and the theoretical model of the
effect using the numerical simulation data are discussed.
Content Type Journal Article
DOI 10.1134/S1063774510020215
Authors
S. P. Palto, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
N. M. Shtykov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
M. I. Barnik, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
B. A. Umanskiĭ, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
The optical birefringence, optical indicatrix rotation, and residual intensity have been experimentally investigated in the
parent and incommensurate phases of [N(CH3)4]2ZnCl4 crystals doped with Ni2+. The temperature dependences obtained are nonlinear in a wide temperature range (Ti − 360 K). It is shown that the nature of this nonlinearity is related to the presence of local spatial regions of the correlated
motion of tetrahedral groups. It is established that the deformation of tetrahedral groups increases the temperature range
of existence of these regions.
Content Type Journal Article
DOI 10.1134/S1063774510020161
Authors
S. A. Sveleba, Franko National University Lviv UA-79017 Ukraine
I. M. Katerinchuk, Franko National University Lviv UA-79017 Ukraine
O. V. Semotyuk, Franko National University Lviv UA-79017 Ukraine
I. M. Kunyo, Franko National University Lviv UA-79017 Ukraine
I. V. Karpa, Franko National University Lviv UA-79017 Ukraine
E. I. Phitsych, Franko National University Lviv UA-79017 Ukraine
Yu. I. Pankivskyi, Ukrainian National University of Forestry Lviv UA-79005 Ukraine
An X-ray diffraction study of mineral livingstonite (HgSb4S8) from Khaydarkan (Kyrgyzstan) has been performed on a Bruker Nonius X8Apex diffractometer with a 4K CCD detector (R = 0.031). The unit-cell parameters were found to be a = 30.1543(10) Å, b = 3.9953(2) Å, c = 21.4262(13) Å, β = 104.265(1)°, V = 2501.7(2) Å3, Z = 8, dcalcd = 5.013 g/cm3, and sp. gr. A2/a. It was confirmed that livingstonite belongs to rod-layers structures. In one type of layer, two double Sb2S4 chains are bound by disulfide groups [S2]2− (S-S 2.078(2) Å); in the other type, these chains are bound via Hg2+ cations. A crystallographic analysis confirmed the existence of independent pseudotranslational ordering in the cation and
anion matrices, which is characteristic of the lozenge-like structures of sulfides and sulfosalts.
Content Type Journal Article
DOI 10.1134/S1063774510020100
Authors
S. V. Borisov, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch Novosibirsk 630090 Russia
N. V. Pervukhina, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch Novosibirsk 630090 Russia
S. A. Magarill, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch Novosibirsk 630090 Russia
N. V. Kuratieva, Russian Academy of Sciences Nikolaev Institute of Inorganic Chemistry, Siberian Branch Novosibirsk 630090 Russia
V. I. Vasil’ev, Russian Academy of Sciences Institute of Geology and Mineralogy, Siberian Branch Novosibirsk 630090 Russia
LiYbF4 single crystals, nominally pure and doped with Ce3+ ions, of optical quality and up to 60 mm in diameter, have been grown by vertical directed crystallization. The optical and
mechanical properties of the crystals have been studied. The refractive index dispersion for LiYbF4 in the range of 0.4–0.6 μm can be described by the dependence n2(λ) − 1 = Aλ2/(λ2 − λ02), where A = 1.14 and 1.21 and λ0 = 0.074 and 0.080 μm for no and ne, respectively. The sample microhardness exceeds 2.6 GPa. LiYbF4 crystals are transparent in the range of 0.17–9 μm and have an absorption band in the range of 0.9–1.2 μm. It is shown that
LiYbF4 crystals doped with Ce3+ ions can be used as optical cut-off UV filters in the operating range λ = 0.25−0.28 μm.
Content Type Journal Article
DOI 10.1134/S1063774510020276
Authors
D. N. Karimov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
O. N. Komarkova, 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
B. P. Sobolev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. A. Bezhanov, Moscow State University Skobeltsyn Institute of Nuclear Physics Moscow 119991 Russia
S. P. Chernov, Moscow State University Moscow 119992 Russia
Gel films of Acetobacter Xylinum cellulose and its modified samples have been investigated by 1H nuclear magnetic resonance (NMR) cryoporometry and small-angle
X-ray scattering. The joint use of these two methods made it possible to characterize the sizes of aqueous pores in gel films
and estimate the sizes of structural inhomogeneities before and after the sorption of polyvinylpyrrolidone and Se0 nanoparticles (stabilized by polyvinylpyrrolidone) into the films. According to small-angle X-ray scattering data, the sizes
of inhomogeneities in a gel film change only slightly upon the sorption of polyvinylpyrrolidone and nanoparticles. The impregnated
material is sorbed into water-filled cavities that are present in the gel film. 1H NMR cryoporometry allowed us to reveal the details of changes in the sizes of small aqueous pores during modifications.
Content Type Journal Article
DOI 10.1134/S1063774510020252
Authors
T. A. Babushkina, Russian Academy of Sciences Nesmeyanov Institute of Organoelement Compounds ul. Vavilova 28 Moscow 117813 Russia
T. P. Klimova, Russian Academy of Sciences Nesmeyanov Institute of Organoelement Compounds ul. Vavilova 28 Moscow 117813 Russia
É. V. Shtykova, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
K. A. Dembo, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. V. Volkov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
A. K. Khripunov, Russian Academy of Sciences Institute of Macromolecular Compounds St. Petersburg Russia
V. V. Klechkovskaya, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
Oxygen diffusion in layered cuprate La2SrCu2O6 has been simulated by the molecular dynamics method in the temperature range of 300–2500 K. The lattice is found to transform
at temperatures above 1550 K; this transformation is accompanied by a change in the pair correlation functions. The abrupt
change in the oxygen diffusion coefficient in the range of 1500–1550 K may indicate the presence of a phase transition to
the superionic state. The motion of oxygen anions could be traced at the microscopic level. It has been proven for the first
time that the La2SrCu2O6 crystal lattice allows, along with displacements of O1 ions within the CuO2 layer, their migration from the crystallographic positions to the intermediate unoccupied O3 positions. The motion of O2
anions is also fairly complicated: they move not only in their layer over the O2 positions but they also jump to the neighboring
layer to occupy the O1 positions. The oxygen diffusion coefficient in layered cuprate La2SrCu2O6 exceeds that in cuprates with perovskite structure and structure of the K2NiF4 type (at the same temperatures), which indicates that this material has good prospects for electrodes with mixed ionic-electronic
conductivity.
Content Type Journal Article
DOI 10.1134/S1063774510020185
Authors
M. Z. Galin, Moscow State University Moscow 119992 Russia
G. N. Mazo, Moscow State University Moscow 119992 Russia
A. K. Ivanov-Schitz, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
The changes in the main chemical reactions occurring upon the interaction between tungsten and the evaporation products of
Al2O3 melt are considered at a fixed temperature (2400 K). The concentrations of the components coexisting in equilibrium in a
closed system under isobaric-isothermal conditions are determined by stochastic simulation for low (× 10−1−1 × 10−3 bar) and high (1 × 10−4 bar) vacuum. It is shown that the gas-liquid-solid system is in heterogeneous equilibrium for the basic component ratio W:
Al2O3 = 1: 1 in the entire pressure range under consideration. A detailed study of the chemistry of this system should facilitate
the choice of the optimal conditions for growing leucosapphire crystals from melt.
Content Type Journal Article
DOI 10.1134/S1063774510020264
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
0, and 666 in a rubidium dihydrophosphate (RbH2PO4) crystal at the K edge of rubidium have been experimentally and theoretically investigated. These reflections remain forbidden when the resonant
dipole-dipole (E1E1) contribution to the resonant atomic factor is taken into account; they may be due to the dipole-quadrupole (E1E2) transitions as well as to the anisotropy atomic factor, which is caused by thermal atomic displacements (thermally induced
contribution) and/or local jumps of hydrogen atoms. A numerical simulation showed that, at room temperature (experimental
conditions), the thermally induced contribution to the “forbidden” reflections is dominant.
Content Type Journal Article
DOI 10.1134/S1063774510020021
Authors
E. Kh. Mukhamedzhanov, Russian Research Centre “Kurchatov Institute” pl. Akademika Kurchatova 1 Moscow 123182 Russia
M. V. Kovalchuk, Russian Research Centre “Kurchatov Institute” pl. Akademika Kurchatova 1 Moscow 123182 Russia
M. M. Borisov, Russian Research Centre “Kurchatov Institute” pl. Akademika Kurchatova 1 Moscow 123182 Russia
E. N. Ovchinnikova, Moscow State University Moscow 119992 Russia
E. V. Troshkov, Moscow State University Moscow 119992 Russia
V. E. Dmitrienko, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
The effect of the transverse confinement of an incident light beam on the hysteresis of light-induced Freedericksz transition
in a nematic liquid crystal cell is considered. The thresholds of the orientational instability of the director with an increase
and decrease in the light beam’s intensity are calculated numerically in relation to its transverse size. The hysteresis loop
width is shown to change nonmonotonically with an increase in the transverse dimension. In contrast to a homogeneous light
beam, the hysteresis existence region is determined not only by the parameter (K3 − K1)/K3 but also by the parameter K2/K3. With an increase in the transverse beam size, the critical values of the parameter (K3 − K1)/K3 increase, while those of the parameter K2/K3 decrease.
Content Type Journal Article
DOI 10.1134/S1063774510020240
Authors
M. F. Ledney, Kyiv National Taras Shevchenko University Kyiv 03680 Ukraine
A. S. Tarnavsky, Kyiv National Taras Shevchenko University Kyiv 03680 Ukraine
The X-ray powder analysis, calorimetric studies, and conductivity measurements of a series of ceramic La2Mo2−xVxOy specimens with different vanadium content are performed with the aim of following the dynamics of phase formation of the
low-temperature α, high-temperature β, and metastable βms phases. At x ≥ 0.06, the cubic phase becomes stable and the monoclinic phase vanishes; therefore, the main α → β transition is suppressed.
According to the data of differential thermal analyses, a weak thermal anomaly is observed in the range 450–470°C at x ≥ 0.06. This anomaly is indicative of the βms → β transition due to the conversion of the cubic phase with statically disordered oxygen atoms into the cubic phase with
dynamic disorder. The conductivity of the high-temperature β phase obeys the Vogel-Tammann-Fulcher law.
Content Type Journal Article
DOI 10.1134/S1063774510020203
Authors
V. I. Voronkova, Moscow State University Faculty of Physics Moscow 119991 Russia
E. P. Kharitonova, Moscow State University Faculty of Physics Moscow 119991 Russia
A. E. Krasil’nikova, Moscow State University Faculty of Physics Moscow 119991 Russia
Multilayer structures composed of four porous bilayers have been studied by high-resolution X-ray diffraction using synchrotron
radiation, and the photoluminescence of these structures has been investigated at 4 K. The porous structures were formed by
anodic oxidation of InP(001) substrates in aqueous HCl solution. The structural parameters of the sublayers were varied by
changing the electrochemical etching mode (potentiostatic/galvanostatic). The X-ray scattering intensity maps near the InP
004 reflection are obtained. A model for scattering from such systems is proposed based on the statistical dynamical diffraction
theory. Theoretical scattering maps have been fitted to the experimental ones. It is shown that a mathematical analysis of
the scattering intensity maps makes it possible to determine the structural parameters of sublayers. The reconstructed parameters
(thickness, strain, and porosity of sublayers and the shape and arrangement of pores) are in satisfactory agreement with the
scanning electron microscopy data.
Content Type Journal Article
DOI 10.1134/S1063774510020033
Authors
A. A. Lomov, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
V. I. Punegov, Russian Academy of Sciences Komi Research Center, Ural Division ul. Pervomaĭskaya 54 Syktyvkar 167610 Russia
A. L. Vasil’ev, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
D. Nohavica, Academy of Sciences of the Czech Republic Institute of Photonics and Electronics Prague Czech Republic
P. Gladkov, Academy of Sciences of the Czech Republic Institute of Photonics and Electronics Prague Czech Republic
A. A. Kartsev
D. V. Novikov, German Electron Synchrotron DESY Hamburg Germany
The crystal structure of lithiophosphate with phosphorus atoms partially replaced by germanium, Li3.17(P0.69Ge0.24Mo0.07)O4, at temperatures of 25, 150, 300, 450, and 600°C has been refined by the Rietveld method using powder data. New additional
Bragg reflections are observed at T = 600°C, which indicate a change in the crystal structure of this compound.
Content Type Journal Article
DOI 10.1134/S106377451002015X
Authors
D. A. Ksenofontov, Moscow State University Moscow 119992 Russia
Yu. K. Kabalov, Moscow State University Moscow 119992 Russia
L. N. Dem’yanets, Russian Academy of Sciences Shubnikov Institute of Crystallography Leninskiĭ pr. 59 Moscow 119333 Russia
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= mercury (II),
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= iodide,
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