Crystallography Reports
type: channel
description: ISSN (print): 1063-7745, ISSN (online): 1562-689X Editor-in-Chief: Alexey E. Voloshin Publisher: Pleiades Publishing Indexed in: RUS White List (level 2), Scopus, Web of Science (SCIE)
publisher: Pleiades Publishing, Ltd.
language: en-US
publication name: Crystallography Reports
issn: 1063-7745
items: Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of Rubidium trans-Bis(N-methyliminodiacetato)chromate(III)
items: A New Coordination Polymer Based on Citric Acid Containing 1D [Ag]∞ Chain with Strong Ag–Ag Bonding Interaction
items: Hydrothermal Synthesis and Physicochemical Characterization of Organic-Inorganic Isopolyoxomolybdate-Based Hybrid (C6N6)4[H4Mo8O26]
items: Crystal Structures of 2-Chloro-3-((3-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione and 2-Chloro-3-((4-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione
items: A One-Dimensional Coordination Polymer Based on 1H-Benzimidazole-2-methanol
items: Co-Crystal of Phenylsuccinic Acid and 4,4'-Bipyridine: Synthesis, Characterization, Crystal Structure, and Supramolecular Interactions
items: Crystal Structure of 1,5-Dimethyl-4-(2-oxo-1,2-diphenyl-ethylidene amino)-2-phenyl-1,2-dihydro-pyrazol-3-one
items: Crystal Structure of 3-[1-(4-Methylphenyl)-9,10-dihydro-4-azaphenanthren-3-yl]benzo[f]coumarin
items: Crystal Structure of 5-Butoxy-4-((3-butoxyphenyl)diazenyl)-3-methyl-1-phenyl-1H-pyrazole
items: Three Cu(II) Complexes Constructed by Flexible bis-Imidazole and Different Anions: From 0D Architecture to 2D Layer
items: Synthesis, Single Crystal Structure and Characterization of N-Benzylmethylammonium Trifluoromethanesulfonate
items: Synthesis and Structural Characterization of Two Tetra-Coordinated Co(II) Complexes with Benzimidazole Derivatives
items: Synthesis and Structural Characterization of a Cobalt Coordination Polymer with Formate and Bis(4-(1H-imidazol-1-yl)phenyl)methanone Ligands
items: Synthesis, Structure, and Luminescence of a Zinc Coordination Polymer Based on Bis(4-(2'-methylimidazol)phenyl)sulfone and 4-Nitrophthalate Ligands
items: Synthesis, Crystal Structure, and Antibacterial Activity of Di-μ-chlorido-bis({2-[(4-methoxyphenyl)-iminomethyl]pyridine-κ2N,N'] Mercury(II)
items: Synthesis and Characterization of Co(II) Coordination Polymer with a Flexible Bidentate Ligand
items: Synthesis and Crystal Structure of [Benzyl N'-[[2-(hydroxy-kO)phenyl]ethylene]-N-[[2-(hydroxy-kO)phenyl]methylene]-carbamohydrazonothioato-kN,kN']-ethanol-dioxido-uranium
items: Synthesis, Structure, and Luminescent Properties of a Cadmium(II) Supramolecular Coordination Complex
items: Crystal Structure of Zinc(II) Complexes with 2-Ethyl-3-hydroxy-4H-pyran-4-thione and 2-Ethyl-3-hydroxy-4H-pyran-4-selenone
items: Crystal Structure and Molecular Conformational Studies of Allyl 6-Amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
items: Crystallization and X-Ray Diffraction Studies of Salmonella Invasion Protein D (SipD), Insight Tip Component of Salmonella typhi Type III Secretion System
items: Expression, Purification, Crystallization and X-Ray Crystallographic Analysis of MoDabb1 from Magnaporthe oryzae
items: Sortases from a Probiotic Lactobacillus rhamnosus GG: Cloning, Expression, Purification, Crystallization and Preliminary X-Ray Diffraction Study
items: Purification, Crystallization and Crystallographic Analysis of HLA-B*15:02 Complexed with an Endogenous Peptide
items: Crystal Structure of Urate Oxidase from Bacillus Subtilis 168
items: On the Change in the Form and Parameters of Silicon Compression Curves under Temperature and Electric Current Impacts
items: Nonlinear Optical Crystals for Second Harmonic Generation
items: Studies of Morphology and Size of Calcium Carbonate Crystals Nucleating on Surfaces of Various Materials
items: Effect of Ethanol on the Photovoltaic Performance of ZnO Based Dye Sensitized Solar Cells

Synthesis, Crystal Structure, and Hirshfeld Surface Analysis of Rubidium trans-Bis(N-methyliminodiacetato)chromate(III)
type: item
description: A new rubidium salt, Rb[Cr(C5H7NO4)2] (C5H7NO4 = mida, methyliminodiacetate), was prepared and its molecular structure was determined from synchrotron X-ray data at 173 K. The complex crystallizes in the space group C2/c of the monoclinic system with four mononuclear formula units in a cell with dimensions a = 16.905(3) Å, b = 6.483(2) Å, c = 13.906(3) Å, and β = 113.95(3)°. The Cr atom is located in a center of symmetry with one independent Cr–N bond length of 2.081(2) Å and two Cr–O bond lengths of 1.9534(18) and 1.9628(18) Å. The Cr(III) ion is coordinated by two N atoms and four O atoms of symmetrical-facial mida ligands, displaying a distorted octahedral geometry. Hirshfeld surface analysis with 2D fingerprint plots revealed that the O···H, H···H, and O···Rb interactions are the main intermolecular interactions. The crystal structure is stabilized by the O···H, H···H, and O···Rb interactions among rubidium cation, the H atoms and the O atoms of carboxylate group from neighboring mida groups.
creator: D. Moon
creator: J.-H. Choi
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1011
ending page: 1018
doi: 10.1134/S1063774519070113

A New Coordination Polymer Based on Citric Acid Containing 1D [Ag]∞ Chain with Strong Ag–Ag Bonding Interaction
type: item
description: A new polynuclear silver complex Ag6(W2O5)(Cid)2 based on citric acid is obtained by hydrothermal method and studied by single crystal X-ray diffraction compound The compound crystallizes in triclinic space group P\(\bar {1}\), Z = 1. The structure solution is complicated by two component non-merohedral twinning. The structure feature is a 3D framework containing 1D infinite [Ag]∞ chains. Ag atoms are connected by metal–metal bonding interaction with the Ag–Ag distances of 2.849(3)–3.218(2) Å.
creator: D. Zhao
creator: Z. Ma
creator: Q. Zong
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1019
ending page: 1022
doi: 10.1134/S1063774519070290

Hydrothermal Synthesis and Physicochemical Characterization of Organic-Inorganic Isopolyoxomolybdate-Based Hybrid (C6N6)4[H4Mo8O26]
type: item
description: A novel polyoxomolybdate-based organic-inorganic hybrid compound, (C6H6)4[H4Mo8O26], has been synthesized hydrothermally and characterized structurally by the elemental analysis, single crystal X-ray diffraction, thermogravimetric analysis, infrared and ultraviolet–visible spectroscopies, and cyclic voltammetry. Crystallographic data for the compound are: triclinic system, space group \(P\mathop 1\limits^\_ \), unit cell parameters a = 9.605(2) Å, b = 9.991(3) Å, c = 10.718(3) Å, α = 83.75(2)°, β = 76.45(3)°, γ = 69.07(3)°, Z = 1. The crystal consists of the clusters β-[Mo8O26]4– and four organic molecules C6H6. Isopolymolybdate anions are connected with the organic molecules via a complex hydrogen-bonded network, which generate a three-dimensional framework.
creator: M. M. Ftini
creator: A. Chaabani
creator: T. Boubaker
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1023
ending page: 1029
doi: 10.1134/S1063774519070058

Crystal Structures of 2-Chloro-3-((3-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione and 2-Chloro-3-((4-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione
type: item
description: 2-Chloro-3-((3-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione (1) and 2-chloro-3-((4-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione (2) were obtained according to the method reported previously. The crystal structures of both compounds were determined by the single crystal X-ray diffraction method. The molecules are non-planar: torsion angles around the N–C(naphthoquinone) bond are 32.62° and 30.61° for 1 and 2, respectively. In both crystals, hydrogen bonds N–H···O and N–H···Cl exist.
creator: Hatice Yıldırım
creator: Mahmut Yıldız
creator: Nilüfer Bayrak
creator: Musa Sahin
creator: Amaç Fatih Tuyun
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1030
ending page: 1033
doi: 10.1134/S1063774519070289

A One-Dimensional Coordination Polymer Based on 1H-Benzimidazole-2-methanol
type: item
description: A coordination polymer, [CuL]n (HL = 1H-benzimidazole-2-methanol), has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. The complex (C8H7CuN2O) crystallizes in orthorhombic sp. gr. Pbca with a = 11.3962(13) Å, b = 9.3779(10) Å, c = 13.7003(15) Å, Z = 8. In the complex, the Cu+ ions and the coordination anion L– are connected with each other to form a series of 1D CuL chains, which are further linked through interchain weak interactions (anagostic interaction and O···π interaction) to generate a wave-shaped 3D supramolecular coordination network. The agostic bond O–H⇀Cu+ between the Cu+ ion and the hydroxyl group in coordination anion L– with the H–Cu+ bond length of 1.952 Å and the O1–H1–Cu1 bond angle of 140.05(1)° is observed.
creator: Kaixuan Chen
creator: Qianqian Chen
creator: Xinhui Zhou
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1034
ending page: 1037
doi: 10.1134/S1063774519070034

Co-Crystal of Phenylsuccinic Acid and 4,4'-Bipyridine: Synthesis, Characterization, Crystal Structure, and Supramolecular Interactions
type: item
description: A new co-crystal compound of 4,4'-bipyridine and phenylsuccinic acid was synthesized and characterized by elemental analysis, infrared and ultraviolet–visible spectroscopy, and X-ray single crystal diffraction. Crystallographic data for the compound was collected at 150(2) K. The synthesized compound is crystallized in the monoclinic system with the space group P21/n and unit cell parameters a = 9.3668(4), b = 18.5075(9), c = 11.1156(5) Å, β = 113.892(2)°. Complicated hydrogen bonding network (O–H···N, C–H···O) accompanied with the C–H···π stacking interaction leads to the formation of 3D supramolecular structure.
creator: Kobra Moradifard
creator: Zohreh Derikvand
creator: Azadeh Azadbakht
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1038
ending page: 1042
doi: 10.1134/S1063774519070125

Crystal Structure of 1,5-Dimethyl-4-(2-oxo-1,2-diphenyl-ethylidene amino)-2-phenyl-1,2-dihydro-pyrazol-3-one
type: item
description: The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined by full-matrix least-squares procedures to a final R-value of 0.0441 for 2755 observed reflections. In the molecule, the plane of ethylideneamino moiety forms dihedral angles of 22.37° with the mean plane of pyrazolone ring and 72.23° with the plane of carbonyl group. Pyrazolone cycle has the envelope conformation with asymmetry parameter ∆CS(N1) = 0.65. The structure is stabilized by C–H···O and C–H···π intermolecular interactions.
creator: Naresh Sharma
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1043
ending page: 1046
doi: 10.1134/S1063774519070186

Crystal Structure of 3-[1-(4-Methylphenyl)-9,10-dihydro-4-azaphenanthren-3-yl]benzo[f]coumarin
type: item
description: The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined to a final R-value of 0.0469 for 2826 observed reflections. The benzocoumarin ring system is planar. The central ring of 4-azaphenantrene moiety has a half chair conformation, phenyl substituent forms dihedral angle of 56.46° with the mean plane of 4-azaphenantrene system. The coumarin system is rotated relative to the latter by 15.48(2)°. This orientation is stabilized by two weak intramolecular C–H···N hydrogen bonds.
creator: Deepak Sharma
creator: Naresh Sharma
creator: D. I. Brahmbhatt
creator: Vivek K. Gupta
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1047
ending page: 1050
doi: 10.1134/S1063774519070198

Crystal Structure of 5-Butoxy-4-((3-butoxyphenyl)diazenyl)-3-methyl-1-phenyl-1H-pyrazole
type: item
description: New azo-pyrazolone derivative, 5-butoxy-4-((3-butoxyphenyl) diazenyl)-3-methyl-1-phenyl-1H-pyrazole, C24H30N4O2, is synthesized, and its crystal structure is determined by X-ray structure analysis. The compound crystallizes in the triclinic sp. gr. \(P\bar {1}\) with the unit cell parameters a = 5.4058(4), b = 11.4718(8), c = 18.4202(12) Å, α = 98.767(6)°, β = 95.432(5)°, γ = 90.253(6)°, Z = 2.
creator: K. J. Nakum
creator: J. R. Patel
creator: V. K. Gupta
creator: R. N. Jadeja
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1051
ending page: 1054
doi: 10.1134/S1063774519070137

Three Cu(II) Complexes Constructed by Flexible bis-Imidazole and Different Anions: From 0D Architecture to 2D Layer
type: item
description: Three new Cu(II) complexes, Cu(1,3-bip)(Ac)2 (I), {[Cu(H2O)2(1,3-bip)2] · (NO3)2}n (II), {[Cu(1,3-bip)(1,4-bdc)]2 · H2O · MeOH}n (III), where 1,3-bip is 1,3-bis(imidazole)propane and 1,4-bdc is terephthalic acid, have been synthesized and characterized by single crystal and powder X-ray diffraction, Fourier transform infrared spectroscopy, and elemental analysis. Single crystal X-ray diffraction reveals that the complex I shows a zero-dimensional architecture, the complex II shows a one-dimensional loop-like chain, and the complex III shows a two-dimensional (4,4) grid layer structure. In addition, the thermal stability of complexes was investigated.
creator: J. F. Lu
creator: X. H. Yu
creator: C. B. Zhao
creator: N. Zheng
creator: S. Y. Yue
creator: L. Li
creator: Z. H. Tang
creator: H. G. Ge
creator: L. X. Jin
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1055
ending page: 1061
doi: 10.1134/S1063774519070095

Synthesis, Single Crystal Structure and Characterization of N-Benzylmethylammonium Trifluoromethanesulfonate
type: item
description: The title compound, C9H12NO3F3S, was synthesized and characterized by elemental analyses, IR spectroscopy, thermogravimetric analysis and single crystal X-ray diffraction. The crystals are monoclinic, space group P21/c, Z = 4, The structure is stabilized by N–H···O and C–H···F hydrogen-bonds forming a three-dimensional network.
creator: Shi-Geng Li
creator: Guang-Hua He
creator: Tao-Tao Li
creator: Bai-Hua Long
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1062
ending page: 1065
doi: 10.1134/S1063774519070083

Synthesis and Structural Characterization of Two Tetra-Coordinated Co(II) Complexes with Benzimidazole Derivatives
type: item
description: Two mononuclear tetra-coordinated cobalt(II) complexes with molecular formula [Co(L)2(SCN)2] (L = 1-methylbenzimidazole (mbim), 1; L = 1-methyl-2-aminobenzimidazole (mabim), 2) were prepared and characterized by IR, EA, and single crystal X-ray diffraction. The central Co(II) ion is tetrahedrally coordinated by two nitrogen atoms of benzimidazole-based ligands and two nitrogen atoms of two thiocyanato ligands. In the crystal structure of 1 and 2, molecules are linked through intermolecular hydrogen bonds and π···π interactions forming a 3D network.
creator: Shu-Wen Sun
creator: Gao-Feng Wang
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1066
ending page: 1070
doi: 10.1134/S1063774519070216

Synthesis and Structural Characterization of a Cobalt Coordination Polymer with Formate and Bis(4-(1H-imidazol-1-yl)phenyl)methanone Ligands
type: item
description: A cobalt coordination polymer, {[Co(L1)2(H2O)2] · (HCOO)2 · H2O}n, where L1 is a bis(4-(1H-imidazol-1-yl)phenyl)methanone, has been synthesized and characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The crystal crystallizes in the triclinic sp. gr. \(P\bar {1}\) with the unit cell parameters a = 7.9504(6), b = 10.0231(7), c = 13.3129(8) Å, and α = 88.399(5)°, β = 75.310(6)°, γ = 79.179(6)°, Z = 1. The Co2+ ion has a distorted octahedral environment with two O atoms from two water molecules and four N atoms from four L1 ligands. A thermal stability of polymer has been discussed.
creator: Shu-Wen Sun
creator: Li-Xin Meng
creator: Gao-Feng Wang
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1071
ending page: 1074
doi: 10.1134/S1063774519070228

Synthesis, Structure, and Luminescence of a Zinc Coordination Polymer Based on Bis(4-(2'-methylimidazol)phenyl)sulfone and 4-Nitrophthalate Ligands
type: item
description: A zinc coordination polymer with V-shaped ligands, [L1Zn(npa)]n (L1 = bis(4-(2'-methylimidazol)phenyl)sulfone, H2npa = 4-nitrophthalic acid) has been synthesized under solvothermal conditions. The structure has been determined by single-crystal X-ray diffraction analysis and characterized by IR spectra, and elemental analyses. In crystal adjacent [Zn2(npa)2] units linked by four bridging ligands L1 form 2D layers, which are entangled between each other giving inclined interpenetration with the angle of 52.9°, thus resulting in a complicated 3D unique network. Moreover, luminescent properties of the title compound have been investigated.
creator: Gao-Feng Wang
creator: Shu-Wen Sun
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1075
ending page: 1079
doi: 10.1134/S1063774519070265

Synthesis, Crystal Structure, and Antibacterial Activity of Di-μ-chlorido-bis({2-[(4-methoxyphenyl)-iminomethyl]pyridine-κ2N,N'] Mercury(II)
type: item
description: A coordination polymer [Hg(L)Cl2]n consisting of HgCl2 and Schiff base bidentate ligand (4-methoxyphenyl) pyridine-2yl methyleneamine (L) was prepared and structurally characterized. Coordination compound has been characterized by infrared spectroscopy, UV-visible spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. P21/c with a = 9.3053(17), b = 7.1125(13), c = 20.708(4) Å, and β = 80.208(4)°. In the 1D network structure, the mercury(II) ion adopts a HgN2Cl3 distorted square pyramid geometry. In this complex, one chlorine atom acts as bridging ligand connecting two adjacent mercury(II) ions, while the L ligand is coordinated to mercury(II) ion in a cyclic-bidentate fashion forming a five-membered metallocyclic ring. Antibacterial activity of the complex, ligand, and metal salt was tested against Gram-positive bacteria Staphylococcus aureus and Gram-negative bacteria Escherichia coli.
creator: M. Khalaj
creator: B. Jamali
creator: A. Lalegani
creator: M. R. Talei Bavil Olyai
creator: F. B. Seftejani
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1080
ending page: 1083
doi: 10.1134/S106377451907006X

Synthesis and Characterization of Co(II) Coordination Polymer with a Flexible Bidentate Ligand
type: item
description: A coordination polymer, {[Co(bib)3](BF4)2}n, was prepared for the first time at room temperature via the reaction between cobalt(II) chloride and flexible linker ligand, 1,4-bis(imidazolyl)butane (bib), in the presence of sodium tetrafluoroborate using a three layers method. The compound was characterized by elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction. It crystallizes in the triclinic sp. gr. \(P\bar {1}\) with the unit cell parameters a = 9.8124(2), b = 22.1804(4), c = 26.9233(5) Å and α = 71.910(2)°, β = 89.418(2)°, γ = 86.992(2)°. In the polymeric structure of the compound, the cobalt(II) ions have the CoN6 octahedral geometry and six bib-ligands are coordinated to one metal ion to form an open 3D 2-fold interpenetrated framework (α-polonium-type net, pcu).
creator: Mehdi Khalaj
creator: Arash Lalegani
creator: Krzysztof Lyczko
creator: Janusz Lipkowski
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1084
ending page: 1088
doi: 10.1134/S1063774519070071

Synthesis and Crystal Structure of [Benzyl N'-[[2-(hydroxy-kO)phenyl]ethylene]-N-[[2-(hydroxy-kO)phenyl]methylene]-carbamohydrazonothioato-kN,kN']-ethanol-dioxido-uranium
type: item
description: The uranyl compound UO2(L')EtOH (L' = benzyl N-(2-(oxidanyl)benzylidene)-N'-((2-(1-oxidanyl)phenyl)ethylidene) carbamohydrazonothioate) was synthesized and its molecular and crystal structure was determined by X-ray diffraction. The compound crystallizes in the triclinic sp. gr. P\(\bar {1}\), Z = 2. The coordination geometry about the uranium atom is distorted pentagonal bipyramidal consisting of a UO2O4N2 polyhedron where the oxido ligands occupy axial positions with a symmetric linear structure (O=U=O angle = 179.11(12)°). The pentagonal plane (N2O3) is formed by the dinegative, tetradentate Schiff base ligand (N2O2) and the oxygen atom of the coordinated alcohol ligand. In the complex, the ligand adopts a propeller-like conformation.
creator: R. Takjoo
creator: J. T. Mague
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1089
ending page: 1093
doi: 10.1134/S1063774519070241

Synthesis, Structure, and Luminescent Properties of a Cadmium(II) Supramolecular Coordination Complex
type: item
description: A new supramolecular complex [Cd(dcbpy)(im)2(H2O)2] · 3H2O (H2dcbpy = 4,4'-dicarboxy-2,2'-bipyridine, im = imidazole) has been prepared under hydrothermal conditions. Its crystal structure is determined with single crystal X-ray diffraction. Cd2+ atom is six-coordinated by one dcbpy ligand, two imidazole and two water molecules. Each [Cd(dcbpy)(im)2(H2O)2] unit is connected to neighboring units through intermolecular O–H···O hydrogen bonds to form a three-dimensional supramolecular network structure. A topology method has been used to simplify the network. The stability and luminescent properties of the complex obtained have been investigated.
creator: Y. M. Chen
creator: F. Peng
creator: Q. C. Zhang
creator: L. C. Huang
creator: W. J. Zhang
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1094
ending page: 1098
doi: 10.1134/S1063774519070046

Crystal Structure of Zinc(II) Complexes with 2-Ethyl-3-hydroxy-4H-pyran-4-thione and 2-Ethyl-3-hydroxy-4H-pyran-4-selenone
type: item
description: Zn(II) complexes with 2-ethyl-3-hydroxy-4H-pyran-4-thione, [Zn(ehpt)2], and 2-ethyl-3-hydroxy-4H-pyran-4-selenone, [Zn(ehps)2], were synthesized and characterized by single crystal X-ray diffraction. Complexes are isostructural, crystallize in sp. gr. P21/n with Z = 4. The Zn2+ ion has a distorted tetrahedral coordination with two S or Se atoms and two O atoms from ehpt or ehps, respectively. In vitro, insulin-mimetic activities of [Zn(ehpt)2] and [Zn(ehps)2] are much higher than that of Zn complex with maltol, 3-hydroxy-2-methyl-4H-pyran-4-one, [Zn(hmpo)2]}, where Zn coordination is completed by H2O molecules. It suggests that Zn complexes with distorted tetrahedral coordination might exhibit higher insulin-mimetic activities than those with octahedral or square pyramidal coordination.
creator: Takayuki Nishiguchi
creator: Masayuki Yamashita
creator: Yutaka Yoshikawa
creator: Hiroyuki Yasui
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1099
ending page: 1102
doi: 10.1134/S1063774519070150

Crystal Structure and Molecular Conformational Studies of Allyl 6-Amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
type: item
description: The allyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate, C17H15FN2O3, compound adopts a triclinic crystal system with the sp. gr. \(P\bar {1}\), Z = 2. The 4H-pyran ring adopts a boat conformation with their respective parameters (Q = 0.2384(26) Å, θ = 99.46(65)°, Φ = 10.3(7)°). The fluorophenyl ring is essentially planar. The dihedral angle between fluorophenyl and pyran rings is found to be 85.81(15)°. The structure is stabilized by intermolecular interaction. The N–H···N and N–H···O interactions form a graph set motifs of R\(_{2}^{2}\) (12) and R\(_{4}^{2}\) (20), respectively.
creator: T. Mohandas
creator: C. Udhaya Kumar
creator: G. Anantha Krishnan
creator: M. Velayutham Pillai
creator: P. Sakthivel
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1103
ending page: 1107
doi: 10.1134/S1063774519070101

Crystallization and X-Ray Diffraction Studies of Salmonella Invasion Protein D (SipD), Insight Tip Component of Salmonella typhi Type III Secretion System
type: item
description: Many pathogenic gram-negative bacteria including Salmonella typhi utilize type III secretion systems (T3SSs) to inject bacterial proteins into host cells and to initiate infections. One of the essential components of the T3SS is the tip protein known as SipD, translocon component via the type III secretion system SPI-1. Here, recombinant SipD is produced and crystallized; the details of cloning, expression, and crystallization are reported. Crystals of SipD are obtained by sitting-drop vapour diffusion method. X-ray diffraction data are collected up to 3.8 Å resolution. Single crystals belong to the monoclinic sp. gr. P2; unit-cell parameters: a = 70.86, b = 103.70, c = 89.28 Å, β = 107.63°.
creator: Gopinath Samykannu
creator: Perumal Perumal
creator: Raina Rahul
creator: Arockiasamy Arulandu
creator: Sundarabaalaji Narayanan
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1108
ending page: 1111
doi: 10.1134/S1063774519070174

Expression, Purification, Crystallization and X-Ray Crystallographic Analysis of MoDabb1 from Magnaporthe oryzae
type: item
description: Protein acetylation is one of the most common post-translational modifications. Many acetylated proteins in Magnaporthe oryzae play key roles in vegetative growth and pathogenicity. MoDabb1 from M. oryzae was also identified to be an acetylated protein, containing a Dabb domain with unknown function. To elucidate the function of this protein and the effect of acetylation on this protein, a native and selenomethionine-substituted MoDabb1 were expressed in Escherichia coli and purified to homogeneity. Crystals were obtained using sitting-drop vapour-diffusion method. Crystals of native and selenomethionine-substituted protein were diffracted to a resolution of 1.74 and 1.98 Å and both belonged to the sp. gr. P42212. Matthews coefficient analysis indicated two molecules in an asymmetric unit with a Vm value of 2.41 and a corresponding solvent content of 49.03%.
creator: Y. Zhao
creator: M. Chi
creator: X. Zhang
creator: S. Wang
creator: J. Liu
creator: W. Liang
creator: J. Huang
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1112
ending page: 1116
doi: 10.1134/S1063774519070307

Sortases from a Probiotic Lactobacillus rhamnosus GG: Cloning, Expression, Purification, Crystallization and Preliminary X-Ray Diffraction Study
type: item
description: Sortases are membrane-associated cysteine transpeptidases found mainly in Gram-positive bacteria. They have been intensely studied in pathogenic strains as they play a key role in covalent attachment of various virulence-associated surface proteins including pili to the cell wall and also in biogenesis of pili. The recent identification of sortase genes in some members of gut microbiota indicates their likely role in establishing interaction with the human gastrointestinal tract for probiotic traits. While the structural information about sortases thus far is limited to pathogenic bacteria, here we have the produced recombinant form of housekeeping (SrtA) and pilin-specific (SrtC1) sortases from gut-adapted probiotic strain Lactobacillus rhamnosus GG and crystallized them. The crystals of SrtA and SrtC1 diffracted to a resolution of 1.9 Å and belonged to monoclinic and tetragonal crystal forms respectively.
creator: S. Pratap
creator: A. K. Megta
creator: V. Krishnan
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1117
ending page: 1121
doi: 10.1134/S1063774519070162

Purification, Crystallization and Crystallographic Analysis of HLA-B*15:02 Complexed with an Endogenous Peptide
type: item
description: The drug hypersensitivity syndrome (DHS) caused by immune response to the drug is one of the major categories of adverse drug reactions. It has been demonstrated that DHSs involve an interaction of specific major histocompatibility complex (MHC, also known as the HLA in humans) molecules, T-cell receptors, and drugs. It has been also shown that some of the most common DHS diseases are strongly associated with certain HLA allotypes. Crystallographic studies are needed to elucidate the structural bases of HLA-drug associations and their biological roles in diverse DHSs. Carbamazepine (CBZ) is an anticonvulsant and mood stabilizing drug and it could cause serious hypersensitivity reactions. A nearly 100% association of HLA-B*15:02 with CBZ-induced DHS suggests that the HLA-B*15:02 is a central participant in the pathogenesis of the disease. Here, recombinant HLA-B*15:02 was co-crystallized with an endogenous peptide. Crystals belong to the trigonal space group P1, with the unit-cell parameters a = 71.89, b = 75.81, c = 88.47 Å, α = 97.28°, β = 90.43°, γ = 92.25°. Preliminary analysis indicates that the asymmetric unit contains four molecules of HLA-B*15:02 complexed with peptide and has a solvent content of about 49%.
creator: Xian-Lin Sun
creator: Niao-Niao Long
creator: Chi Zeng
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1122
ending page: 1125
doi: 10.1134/S106377451907023X

Crystal Structure of Urate Oxidase from Bacillus Subtilis 168
type: item
description: Urate oxidase catalyzes the oxidative degradation of uric acid to allantoin via peroxide formation by a radical recombination mechanism. Here the crystal structure of urate oxidase (residues 4-310) from Bacillus subtilis 168 (BsUOX) was solved at 2.6 Å resolution. Both crystal structure and small angle X-ray scattering data confirmed that the BsUOX adopts a tetrameric conformation. Comparative analysis of BsUOX structure alignment with crystal structure of urate oxidase complexed with uric acid from Aspergillus flavus (PDB entry 4D12) showed some conserved BsUOX amino acid residues, Thr69, Ser243, Gln245, and Asn271, in the active site region that can potentially bind uric acid. Residues Ile244 and Gln299 are also predicted to interact with the uric acid via hydrophobic interactions but needs further confirmation. This work will be helpful for further functional and biochemical studies of the enzyme for future drug design and development against gout and hyperuricemia.
creator: A. Nayab
creator: S. A. Moududee
creator: Y. Shi
creator: Y. Jiang
creator: Q. Gong
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1126
ending page: 1133
doi: 10.1134/S1063774519070149

On the Change in the Form and Parameters of Silicon Compression Curves under Temperature and Electric Current Impacts
type: item
description: Uniaxial compression of n-type silicon under joint impact of temperature and constant electric current revealed a significant increase in its plasticity in comparison with the deformation performed only at high temperatures. The electrical conductivity of n-Si samples is found to increase with a rise in plastic deformation. The surface microstructures of deformed samples are studied, and possible explanation of the observed effects is proposed.
creator: A. R. Velikhanov
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1134
ending page: 1137
doi: 10.1134/S1063774519070253

Nonlinear Optical Crystals for Second Harmonic Generation
type: item
description: Some important nonlinear optical crystal families in three spectral regions (DUV-FIR) have been discussed with reference to their anionic groups. In the M–F–IR region iodides and chalcopyrite-type compound, in the Vis-NIR region sillenites, perovskites and KTP families and in the DUV region borate compound have been investigated. Their important optical and structural factors have been presented. As moderate birefringence increases phase matching wavelength range, the birefringence measurement has been described in more detail. Recent research has focused on optimizing the structure for obtaining high-LDT crystals in the M–F–IR region and removing the layering structure to achieve large-sized crystals in the DUV region. The entry of small ions in the first case and the replacement of stronger interlayer ions such as Ba and Sr, which have a stronger bond with double layer in the second case, are the solutions presented. Combination of two polarized structure units in such a way to make constructive superposition is followed to rise SHG efficiency. The crystals with 3D network are promising for large size growth.
creator: S. Solgi
creator: M. J. Tafreshi
creator: M. S. Ghamsari
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1138
ending page: 1149
doi: 10.1134/S1063774519070204

Studies of Morphology and Size of Calcium Carbonate Crystals Nucleating on Surfaces of Various Materials
type: item
description: The effects of material surface characteristics on the morphology and size of calcium carbonate crystals nucleating under cold wall pipe flow conditions were studied. We found that high surface energy materials could accelerate the conversion of crystals from vaterite to calcite, and the crystal size increased. Aragonite was found to be absent throughout the experiment. The deposition of calcium carbonate crystals is a layer-over-layer formation process. In the initial deposition period, the crystals are large and continue to grow until covering the material surface. At subsequent stages, the crystals forming on the existing fouling become much smaller. Studying the influence of material surface on the morphology and size of calcium carbonate crystals is important both for the reasonable selection of industrial materials and for the synthesis of calcium carbonate crystals with certain morphology and size.
creator: X. Xing
creator: Z. Zhao
creator: X. Shi
creator: J. Liu
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1150
ending page: 1158
doi: 10.1134/S1063774519070277

Effect of Ethanol on the Photovoltaic Performance of ZnO Based Dye Sensitized Solar Cells
type: item
description: In this study, ZnO particles were grown at different ethanol–water concentrations by using a simple hydrothermal method at 97°C. The changes in structure and morphology of particles were investigated by varying the ethanol concentration. Scanning electron microscope images indicated that ethanol concentration was the main factor affecting the morphology and size of the ZnO particles. X-ray diffractometer pattern showed that crystal structures of the ZnO particles changed with the change in ethanol concentration of the starting solution. Zinc hydroxide phases rather than zinc oxide phases were found in ethanol-rich solutions during hydrothermal synthesis. Photovoltaic properties of the as-synthesized ZnO nanocrystals, as photoanode materials, were tested in dye-sensitized solar cells. Dye-sensitized solar cells were fabricated using a natural black carrot dye, and the performances of these cells were investigated for the electrode materials produced at different ethanol–water concentrations. The best solar energy conversion was obtained with ZnO electrodes fabricated at 100% ethanol concentration.
creator: U. Alver
creator: A. Kudret
creator: S. Kerli
rights: Copyright (c) 2019 Pleiades Publishing, Inc.
date: 2019-12-01
publication date: 2019-12-01
volume: 64
number: 7
starting page: 1159
ending page: 1164
doi: 10.1134/S1063774519070022