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Synthesis, Characterization, and Crystal Structure of ( E )-4-(2-(4-Cyanobenzylidene)hydrazinyl)benzonitrile Dimethyl Sulfoxide Hemisolvate Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 V. Sharma, I. Karmakar, G. Brahmachari, V. K. Gupta
Abstract (E)-4-(2-(4-Cyanobenzylidene)hydrazinyl)benzonitrile dimethyl sulfoxide hemisolvate, C15H10N4 ⋅ 0.5C2H6OS is synthesized following a green protocol and its crystal structure is determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. C2/c, Z = 4. Two benzonitrile moieties forms a dihedral angle of 7.62° with each other. The crystal structure is stabilized by N–H⋅⋅⋅O hydrogen
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The Reaction of (1,3,4-Oxadiazole-Thiolato) Mercury(II) with Triphenyl Phosphine Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 H. A. Mohamad, T. I. A. Gerber, E. C. Hosten
Abstract The reaction of 5-phenyl-1,3,4-oxadiazole-2-thiol with mercury(II) acetate in ethanol led to the isolation of the complex [Hg(L)2] (1). Further reaction of 1 with a twofold molar excess of triphenylphosphine led to the isolation of [Hg(L)2(PPh3)2] (2). The complex 2 was characterized by infrared, ultraviolet–visible and nuclear magnetic resonance spectroscopy techniques, as well as by X-ray
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Synthesis and Crystal Structure of Dichlorido{2-[(4-Methoxyphenyl)Iminomethyl]pyridine- k 2 N , N '}zinc Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 M. Khalaj
Abstract A coordination complex, [Zn(L)Cl2], consisting of ZnCl2 and Schiff base bidentate ligand (4-methoxyphenyl)pyridine-2ylmethyleneamine (L) was prepared and structurally characterized. The coordination compound has been characterized by infrared spectroscopy, UV-visible spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The compound crystallizes in the \(P\bar {1}\) triclinic
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Molecular Structure and Supramolecular Architecture of ( E )-2-Bromo-6-[(2,4,6-Tribromophenylimino)methyl]-4-Chlorophenol Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 Ç. Albayrak Kaştaş, G. Kaştaş, B. Koşar Kırca, C. C. Ersanlı
Abstract In this study, the molecular structure and supramolecular architecture of a new compound have been studied in depth using single crystal X-ray diffraction (XRD) technique. Crystallographic results show that the compound exists in phenol-imine form that is twisted with the dihedral angle of 51.77° between the aromatic rings of the molecule. Various types of non-covalent interactions (C⋅⋅⋅O
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Dimeric Oxidovanadium(IV) Complex Bearing 1,10-Phenanthroline Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 I. Charamzová, J. Honzíček, P. Kalenda, J. Vinklárek, I. Císařová
Abstract New crystals of di-µ-methoxido-bis[(2-ethylhexanoato-κO)oxido(1,10-phenanthroline-κ2N,N')vanadium(IV)], C42H52N4O8V2, have been synthesized, characterized by elemental analysis, infrared spectroscopy, electron paramagnetic resonance and X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P21/c: a = 13.0656(11) Å, b = 9.1474(8) Å, c = 17.0299(14) Å, β = 94.387(4)°
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Optimization of EDTA–Ammonia Ratio for Chemically Deposited Layers of ZnO Nanoparticles Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 M. Önal, B. Altıokka
Abstract Layers of zinc oxide (ZnO) on glass substrates were grown by chemical bath deposition method. This method refers to solvo-thermal methods of crystal growth. When either ethylene-diamine-tetraacetic acid (EDTA) or ammonia was used as a complex agent, very weak adhesion of ZnO nanoparticles to the surface of glass substrates was noted, and when washing, the samples on the surfaces were removed
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Synthesis, Molecular Structure and Spectroscopic Studies of 6,6 ' -(1 E ,1 ' E )-(Ethane-1,2-Diylbis(azan-1-yl-1-ylidene))bis(Phenylmethan-1-yl-1-ylidene)bis(3-(Octyloxy)phenol) Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 Hasan Tanak, Seher Meral, Ayşen Alaman Ağar
Abstract 6,6'-(1E,1'E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)bis(3-(octyloxy)phenol) has been synthesized and characterized by FTIR, 1H, 13C NMR and single-crystal X-ray determination. The compound crystallizes in monoclinic space group C2/c with Z = 4 in the unit cell. The asymmetric unit of the compound contains one half-organic molecule. The molecule is located
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Crystal Structure and Hirshfeld Surface Analysis of ( E )-1-(4-Bromophenyl)-2-(2,2-Dichloro-1-(4-Fluorophenyl)vinyl)diazene Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 N. Q. Shikhaliyev, K. N. Bagirova, A. A. Niyazova, G. Z. Mammadova, J. Cisterna, A. Cárdenas, I. Brito
Abstract The CuCl-catalyzed olefination with CCl4 in the presence of tetramethylethylenediamine in DMSO leads to the formation of (E)-1-(4-bromo-(2,2-dichloro-1-(4-fluorophenyl)vinyl)-diazene from (E)-1-(4-bromophenyl)-2-(4-fluorobenzylidene)hydrazine. The structure was confirmed by conventional spectroscopy techniques (nuclear magnetic resonance, electrospray ionization mass spectrometry) and determined
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Synthesis of a Cobalt Coordination Polymer Based on 4-(1 H -Imidazol-1-yl)phenyl)methanone and Fumaric Acid Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 S-W. Sun, G.-F. Wang, J. Song, B.-W. Chang
Abstract A cobalt coordination polymer with V-shaped ligands, {[Co0.5(L1) ⋅ (C4H2O4)0.5] ⋅ 0.25H2O}n, (L1 = 4-(1H-imidazol-1-yl)phenyl)methanone, C4H2O4 = fumarate) has been synthesized under the solvothermal conditions. It has been characterized by elemental analysis, FT-IR spectroscopy, and single-crystal X-ray diffraction analysis. The crystal is crystallized in the monoclinic space group C2/m with
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Synthesis, Characterization, and Crystal Structure of 5'-Amino-4,4''-Dichloro-2'-Nitro-2',3'-Dihydro-[1,1':3',1''-Terphenyl]-4',4',6'(1' H )-Tricarbonitrile-Dimethyl Sulfoxide Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 A. Sharma, K. Nurjamal, B. Banerjee, G. Brahmachari, V. K. Gupta
Abstract The cyclohexene derivative 5'-amino-4,4''-dichloro-2'-nitro-2',3'-dihydro-[1,1':3',1''-terphenyl]-4',4',6'(1'H)-tricarbonitrile-dimethyl sulfoxide has been synthesised via one-pot pseudo five component reaction and its crystal structure is determined by X-ray analysis. The crystal is triclinic and its space group is P\(\bar {1}\) with unit cell parameters a = 9.8187(6) Å, b = 9.9413(6) Å,
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Synthesis, Characterization, and Crystal Structure of [3,3':3',3''-Terindolin]-2'-One Bis(dimethyl Sulfoxide) Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 V. Sharma, S. Begam, K. Nurjamal, G. Brahmachari, V. K. Gupta
Abstract The indole derivative [3,3':3',3''-terindolin]-2'-one bis(dimethyl sulfoxide), C24H17N3O ⋅ 2(C2H6OS) has been synthesized using green protocol in 89% yield, and its crystal structure is determined by X-ray structure analysis. The crystals are monoclinic, space group P21/n, Z = 4. Bicyclic indole moieties form dihedral angle of 60.32° with each other; the oxindole ring is twisted with respect
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A Ternary Supramolecular Self-Assembly Model Based on Cyclopentano Cucurbit[5]uril Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 C. Wang, S. Y. Cheng, W. W. Zhao, X. N. Yang, K. Z. Zhou, J. J. Tian, D. F. Jiang, P. H. Ma
Abstract This paper reports on the supramolecular self-assembly of cyclopentano cucurbit[5]uril (CyP5Q[5]), L-phenylalanine (L-Phe), and cadmium ions. The crystal structure is characterized using X-ray diffraction. The results show that the complex belongs to a monoclinic system with P21 space group. Cd2+ and L-Phe are coordinated in two CyP5Q[5] portals via hydrogen bonds and ion-dipole interactions
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Synthesis and Structural Characterization of a Cobalt Coordination Polymer Assembled by Bis(4-(1 H -benzo[ d ]imidazol-1-yl)phenyl)methanone and Phthalate Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 S.-W. Sun, G.-F. Wang, T.-T. Lu
Abstract A cobalt coordination polymer with the formula of {[Co(L1)(pa)]}n (1) (L1 = bis(4-(1H-benzo[d]imidazol-1-yl)phenyl)methanone, H2pa = phthalic acid) was synthesized under solvothermal condition. It was characterized by infrared spectroscopy, elemental and single-crystal X-ray diffraction analyses. Crystal 1 is monoclinic, the space group is P21/c with the unit cell parameters a = 8.1394(2)
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Mineralization of Hydroxyapatite Induced by Eggshell As Calcium Source with Hydrothermal Synthesis Method Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 Chengli Yao, Jinmiao Zhu
Abstract Being no more use than fertilizer, eggshells are generally considered as garbage. A large number of eggshell wastes are produced from food processing, baking, and hatching industries every year. As a bio-waste, the eggshell with porous structure can still be fully utilized. In this study, eggshell was used as calcium source and template to induce hydroxyapatite (HA) mineralization in hydrothermal
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Synthesis and Crystal Structure of Thiazolopyrimidine Derivatives: Insights into Weak Interactions Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 R. Shashi, N. L. Prasad, Noor Shahina Begum
Abstract Thiazolo[3,2-a]pyrimidines namely ethyl 2-acetyl-5-(2-fluorophenyl)-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate 3a, ethyl 2-acetyl-5-(3-fluorophenyl)-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate 3b, and ethyl 2-acetyl-5-(4-fluorophenyl)-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate 3c were obtained by one pot synthesis using substituted 3,4 dihydropyrimidine2-thione
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Hydrothermal Synthesis, Characterization, and Property of a Thulium Dinuclear Complex Based on Sulfonate-Phenol Ligand and 1,10-Phenanthroline Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 Lei Guan, Xin Wang, Ying Wang
Abstract A new lanthanide metal complex [Tm2(H2L)3(phen)2] (1) (Na2H2L = 4,5-dihydroxy-1,3-benzenedisulfonic acid disodium salt, phen = 1,10-phenanthroline) was synthesized by hydrothermal method. It has been characterized by single crystal X-ray diffraction, elemental analysis and thermogravimetric (TG) analysis. The X-ray diffraction analysis revealed that the dinuclear thulium complex is formed
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Synthesis and Characterization of 2-Aminobenzothiazol and 1-Methylisatin Co-Сrystal Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 V. Sharma, G. Kaur, A. Singh, B. Banerjee, V. K. Gupta
Abstract A co-crystal of 2-aminobenzothiazol and 1-methylisatin (III) was synthesized and characterized by elemental analysis, Fourier-transform infrared spectroscopy, nuclear magnetic resonance, high resolution mass spectrometry and single crystal X-ray analysis. Compound III co-crystallizes in the triclinic space group P\(\bar {1}\), Z = 2. The crystal structure was solved by direct methods and refined
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Synthesis, Crystal Structure and Biological Activity of 7-(4-Methylpiperazin-1-Yl)-5-[4-(Trifluoromethyl)Phenyl]pyrazolo[1,5-a]Pyrimidine-3-Carbonitrile Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 Yi-Lin Gong, Peng Dai, Ye Chen, Shi Ding, Ju Liu
Abstract The title compound C19H17F3N6 was synthesized and structurally characterized by infrared and mass spectroscopy, 1H NMR, elemental analyses and single crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 17.097(4) Å, b = 7.1668(16) Å, c = 18.389(3) Å, β = 118.251(15)°, V = 1984.8(8) Å3, Z = 4, Dc = 1.293 g cm–3, F(000) = 800, μ(MoKα) = 0.10 mm–1
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X-Ray Crystal Structure Analysis of Novel 6-Amino-3-Phenyl-4-(Pyridin-4-yl)-2,4-Dihydropyrano[2,3- c ]pyrazole-5-Carbonitrile Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 S. Sharma, G. Brahmachari, V. K. Gupta
Abstract The communication deals with the eco-friendly synthesis and X-ray crystal structure of an organic carbonitrile, namely 6-amino-3-phenyl-4-(pyridin-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile. The title compound was synthesized in 89% yield by following a simple, straightforward and highly efficient multicomponent one-pot protocol under the excellent catalytic influence of non-toxic
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Design, Synthesis, Characterization, and Crystallographic Behaviors of Some Biologically Important Chromene-Annulated Spiro-Oxindoles: A Drive to Introspect the Comparative Structural Information Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-25 S. Sharma, G. Brahmachari, V. K. Gupta
Abstract The compounds, 2-amino-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carbonitrile (4a), 2-amino-1'-methyl-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carbonitrile (4b), and 2-amino-1',7,7-trimethyl-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carbonitrile (4c) were synthesized and characterized by elemental analyses, spectral studies (FT-IR,
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Erratum to: Synthesis and Crystal Structure of a Cobalt Coordination Polymer Based on Bis(4-(1 H -imidazol-1-YL)phenyl)methanone and trans -1,2-Cyclohexanedicarboxylate Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 G.-F. Wang, S.-W. Sun, Y.-P. Tang, Y.-F. Zhao, B.-H. Wei, L.-X. Meng, Y.-D. Zhu
erratum
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Refined Structure of Langmuir Lysozyme Films on Single-Crystal Silicon Wafers According to X-Ray Reflectivity Data Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 M. S. Folomeshkin, A. S. Boikova, Yu. A. Volkovsky, M. A. Marchenkova, P. A. Prosekov, A. Yu. Seregin
Abstract Thin lysozyme films on single-crystal silicon wafers have been studied by X-ray reflectivity. The films have been formed using the modified Langmuir–Schaefer method with potassium chloride as a precipitant. A layered model of the structure of the investigated films based on the calculated electron density distribution in a lysozyme molecule is proposed. It is shown that the model obtained
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Raman Scattering of Carbon Nanotubes Implanted with Nitrogen Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 V. S. Bulyarskiy, S. D. Abdurakhmonov, V. S. Gorelik
Abstract The Raman spectra of multiwall (bamboo-type) carbon nanotubes implanted with nitrogen have been investigated under excitation by different lasers with wavelengths λ = 405, 532, 633, and 785 nm in a wide frequency range from 50 to 4500 cm–1. The spectra included intense bands corresponding to the G and D modes and their overtone transitions. The microscopic mechanism of the frequency shift
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Secondary Radiation in Microdiamonds with NV Centers Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 V. S. Gorelik, S. A. Savinov, V. V. Sychev, D. Bi
Abstract The regularities in the secondary radiation (fluorescence and Raman) spectra of single diamond microcrystals have been investigated. The Raman spectrum excited by infrared laser radiation exhibits the fundamental diamond mode with a frequency of 1332 cm–1 and a two-phonon band peaking at a frequency of 2615 cm–1. The fluorescence spectra contain zero-phonon lines of NV centers with a pronounced
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Crystal Structure of 5,5'-(Furan-2-ylmethylene)bis(6-amino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione) Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 Naresh Sharma
Abstract The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The compound C17H20N6O5, crystallizes in the monoclinic crystal system with space group P21/c having unit-cell parameters: a = 11.3123(8), b = 14.8291(10), c = 10.8777(8) Å, β = 102.943(7)°, and Z = 4. The crystal structure was solved by direct methods using single-crystal X-ray diffraction
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Synthesis, Thermal Analysis, and Crystal Structure of Hydrogen Bonded Mesogen Derived from 4-Octylbenzoic Acid and 4,4'-Bipyridine Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 Shivangi Sharma, Gurpreet Kour, G. Singh, S. C. Sahoo, R. K. Bamezai
Abstract The thermal and mesophase behaviour of a mixture of 4-octylbenzoic acid and 4,4'-bipyridine is studied. The complex shows appearance of two distinct phases which otherwise are not present in any of these constituents. Polarizing optical microscopy and differential scanning calorimetry indicate that the mixture displays liquid crystalline properties. X-ray diffraction studies confirm the presence
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Synthesis and Crystal Structure of a Zinc Coordination Polymer Based on Bis(4-(2'-methylimidazol)phenyl)sulfone and (1,1'-Biphenyl)-2,2'-dicarboxylate Ligands Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 G.-F. Wang, Y.-Z. Liu
Abstract Zinc coordination polymer with V-shaped ligands, {[Zn(L1) ⋅ (bpda)] ⋅ H2O}n, (1) (L1 = bis(4-(2'-methylimidazol)phenyl)sulfone, H2bpda = (1,1'-biphenyl)-2,2'-dicarboxylic acid) was synthesized under solvothermal condition. The structure of 1 was determined by single-crystal X-ray diffraction analysis and further characterized by infrared spectra and elemental analyses. In 1, the Zn(II) ion
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Structural Features Associated with Twinning in the Growth of Gallium Arsenide Single Crystals by the Czochralski Method Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 A. A. Yugov, B. V. Pugachev, T. G. Yugova, S. N. Knyazev
Abstract The structural features induced by twinning in tin- and tellurium-doped gallium arsenide crystals during their growth by the Czochralski method with liquid melt sealing by boric anhydride have been considered. It is shown that growth twins and edge facets arise at the crystal periphery in the region of supercooled melt. The dopant concentration near a twin is always higher than in the region
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Prediction of Earing of Aluminium Sheets from {111} Pole Figures Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 M. Benke
Abstract Crystallographic texture causes anisotropic formability of metal sheets, which results in the formation of uneven cup heights during deep drawing, called earing. Over the past decades, several methods had been developed to predict the earing behaviour of aluminium alloys. These methods are rather complex and can only be applied within strict sheet thickness ranges. Recently, a simple method
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Defect Structure and Evolution of GaN-Based Light-Emitting Diodes on Planar and Cone-Patterned Sapphire Substrates Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 H. Y. Wang, Y. L. Li, X. Y. He
Abstract Epitaxial layers of GaN and InGaN/GaN multi-quantum well light emitting diodes (LEDs) were prepared both on cone-shaped patterned sapphire substrates and conventional sapphire substrates. The mechanism of nucleation of GaN epilayers was studied using metallographic and atomic force microscope images of the surface of GaN epilayers, and the internal factors of cone-shaped patterned sapphire
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Donor Complexes Formed by Cu and Zn Multi-Acceptor Impurities in Ge Crystals Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 Z. A. Aghamaliev, G. Kh. Azhdarov
Abstract― Based on Hall effect measurements it is shown that quenching of complexly doped Ge〈Zn,Сu〉 crystals at 1070–1100 K leads to the formation of additional electrically active donor centers with activation energy Еd = Еc – 93 meV in them. Further annealing of crystals at 550–570 K leads to disappearance of these centers. The most likely model of additional deep donor centers is a complex consisting
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Preparation, Crystallization, and Preliminary X-Ray Diffraction Study of Mutant Carboxypeptidase T Bearing the Primary Specificity Pocket and the Active-Site Loop of Carboxypeptidase B Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 V. Kh. Akparov, G. E. Konstantinova, V. I. Timofeev, I. P. Kuranova, I. G. Khaliullin
Abstract Crystals of mutant carboxypeptidase T from Thermoactinomyces vulgaris (CPT11QG) with amino-acid substitutions G215S, Q249G, A251G, T257A, D260G, T262D, and L254I and with the insertion ins253T were grown in microgravity by the capillary counter-diffusion method. The crystals belong to sp. gr. P31, which differs from the space group of the wild-type enzyme (P6322). The X-ray diffraction data
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Advances in Modern Information Technologies for Data Analysis in CRYO-EM and XFEL Experiments Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 S. A. Bobkov, A. B. Teslyuk, T. N. Baymukhametov, E. B. Pichkur, Yu. M. Chesnokov, D. Assalauova, A. A. Poyda, A. M. Novikov, S. I. Zolotarev, K. A. Ikonnikova, V. E. Velikhov, I. A. Vartanyants, A. L. Vasiliev, V. A. Ilyin
A new approach to the organization of data pipelining in cryo-electron microscopy (Cryo-EM) and X-ray free-electron laser (XFEL) experiments is presented. This approach, based on the progress in information technologies (IT) due to the development of containerization techniques, allows one to separate user’s work at the application level from the developments of IT experts at the system and middleware
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Inhibitor Targeting the Interface between Monomers of HU Protein from Spiroplasma melliferum Disrupts Conformational Dynamics and DNA-Binding Properties of the Protein Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 Yu. K. Agapova, D. A. Altukhov, D. E. Kamashev, V. I. Timofeev, E. V. Smirnova, T. V. Rakitina
Abstract Histone-like HU proteins are global regulators of the topology of the bacterial genome and are involved in transcriptional regulation. These proteins are essential for the survival of the simplest free-living microorganisms of the Mollicutes class and a number of pathogenic bacteria, including Mycobacterium tuberculosis and Streptococcus pneumonia, and are promising targets for the design
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Synthesis, Infrared and Molecular Structure of Adamantane-1-Ammonium Picrate Monohydrate: A Derivative of the Antiviral Symmetrel Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 F. M. Niquini, A. L. S. Moura, P. H. Machado, K. M. Oliveira, R. S. Correa
Abstract The synthesis, infrared, and crystal structure investigations of adamantane-1-ammonium picrate monohydrate, (C10H21N)(C6H2N3O7) ⋅ H2O, were performed. The title compound crystallizes in the space group P21/n with the monoclinic unit cell parameters: a = 12.7211(9) Å, b = 6.8233(4) Å, c = 21.4130(14) Å and β = 105.950(7)°, V = 1787.1(2) Å3, Z = 4. The asymmetric unit of the studied compound
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Crystal Structure, Hirschfeld Surface Analysis, and Absorption Spectra of a New Polymorph of Highly Symmetric Tetraphenylporphyrinato Zn(II), Zn TPP Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 P. Dechan, G. D. Bajju, P. Sood
Abstract The crystal and molecular structure of a new polymorph of four-coordinated Zn(II) tetraphenylporphyrin, with formula ZnTPP (TPP = 5,10,15,20-tetraphenyl porphyrin) has been determined from 3D X-ray diffraction data. The new polymorph crystallizes in the tetragonal space group, I4/m with cell dimensions a = 13.4206(9), c = 9.7210(16) Å, V = 1750.9(3) Å3, and Z = 4. The previous polymorph was
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Initiation and Suppression of the Portevin–Le Chatelier Effect in Aluminum Alloy under IR Laser Irradiation and Electric Current Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 A. A. Shibkov, M. A. Zheltov, M. F. Gasanov, A. E. Zolotov, A. A. Denisov, S. S. Kochegarov
Abstract The separate and joint effect of IR laser irradiation and electric current on the Portevin–Le Chatelier effect and generation of deformation bands in aluminum–magnesium alloy AlMg6 has been investigated in situ by complex methods, including acoustic emission (AE) and high-speed video recording. The nucleation and evolution of the deformation bands initiated by pulsed laser radiation focused
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On the Theory of Reducing the Level of Statistical Noise and Filtering of 2D Images of Diffraction Tomography Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 V. I. Bondarenko, P. V. Konarev, F. N. Chukhovskii
Abstract According to the diffraction tomography data, the efficiency of minimization algorithms used to reconstruct the displacement field of a defect in a crystal depends on the presence of a noise component and implies preliminary use of noise filtering algorithms. The quality of projection image filtering has been estimated using the root-mean-square deviations of the intensity of a denoised image
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Relationship of Morphological Types of Dynamic Forms of Crystals Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 V. I. Rakin
Abstract The relationship of morphological spectra (sets of data on the morphological types of real polyhedral crystals and their probabilities under current physicochemical conditions of natural process) is shown for different simple crystallographic forms. The methods for constructing generalized and open polyhedra, reducing the multiplicity of symmetry-equivalent crystal faces, are proposed to describe
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Analysis of Structural Features of Periodic Fe/Pd/Gd/Pd Multilayered Systems Crystallogr. Rep. (IF 0.661) Pub Date : 2020-11-20 E. M. Pashaev, A. L. Vasiliev, I. A. Subbotin, G. V. Prutskov, Yu. M. Chesnokov, M. V. Kovalchuk, N. O. Antropov, E. A. Kravtsov, V. V. Proglyado, V. V. Ustinov
Abstract The structure of a material promising for magnetic memory elements based on Fe/Pd/Gd/Pd superlattices has been investigated by X-ray analysis and electron microscopy. Microstructural transformations in the superlattices and the influence of microstructure modification on the magnetic properties of the system are determined. It is shown that intense diffusion of Pd atoms to Gd layers occurs
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Environmental Scanning Electron Microscopy of Dermal Fibroblasts on Various Types of Polymer Scaffolds Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 R. A. Kamyshinsky, T. D. Patsaev, T. Kh. Tenchurin, Yu. D. Zagoskin, T. E. Grigoriev, K. A. Darienko, A. A. Panteleyev, S. N. Chvalun, A. L. Vasiliev
Abstract With the progress in tissue engineering, the need for deep understanding of the interaction between individual cells and cellular systems with biocompatible polymer scaffolds has become obvious. This requires data on the adhesion and proliferation of cells on the scaffolds. Environmental scanning electron microscopy makes it possible to increase the pressure and humidity in a microscope chamber
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Dielectric Spectra of TGS + Сr Crystals in the Vicinity of Phase Transition Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 E. S. Ivanova, G. I. Ovchinnikova, V. V. Grebenev, A. P. Eremeev, A. L. Tolstikhina
Abstract― Dependencies of the complex permittivity of chromium-doped ferroelectric triglycine sulfate crystals (TGS + Cr) have been measured using dielectric spectroscopy method in a frequency range of 1–107 Hz and a temperature range of 23–60°C upon heating and cooling. The dielectric spectra are analyzed by considering the temperature‒frequency dependences of the real (ε') and imaginary (ε") parts
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Three-Dimensional Structure of Branched-Chain Amino Acid Transaminase from Thermoproteus uzoniensis in Complex with L-Norvaline Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 K. M. Boyko, A. Yu. Nikolaeva, V. I. Timofeev, V. O. Popov, E. Yu. Bezsudnova
Abstract Transaminases (aminotransferases) are stereospecific enzymes catalyzing the reversible amino group transfer from various substrates. Transaminases are key enzymes in amino acid metabolism in all organisms, and they show promise for fine organic synthesis. Among a diversity of transaminases, as-yet poorly characterized pyridoxal 5′-phosphate-dependent fold type IV transaminases have attracted
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Molecular Dynamics Calculations of the Interaction Energy of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis with Triazole Derivatives Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 Yu. K. Agapova, A. S. Komolov, V. I. Timofeev
Abstract Free energy changes upon the binding of three triazole derivatives in the active site of imidazole glycerol phosphate dehydratase from Arabidopsis thaliana and Mycobacterium tuberculosis were calculated by computer simulation. These data were correlated with the previously evaluated inhibition constants for the binding of these inhibitors with the enzyme from Arabidopsis thaliana. The free
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Features of Optical Activity in Inorganic and Organic Materials Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 T. G. Golovina, A. F. Konstantinova, V. I. Timofeev
Abstract The possibilities of manifestation of optical activity in different media (photonic crystals, metamaterials, and liquid crystals) are considered. Some interesting examples of optically active crystals are demonstrated; particular attention is paid to the relationship between the optical activity and crystal structure. Examples of manifestation of optical activity in the X-ray spectral region
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Effect of the Structure of the Lithium Niobate Surface Layer on the Characteristics of Optical Waveguides Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 A. V. Sosunov, R. S. Ponomarev, S. S. Mushinsky, A. B. Volyntsev, A. A. Mololkin, V. Maléjacq
Abstract The surface and surface layer of X-cut plates of congruent lithium niobate (produced by OAO Fomos Materials) have been investigated by structural and optical methods. It is shown that the plate surface is of high optical quality, comparable with that of foreign analogs. The existence of an oxygen-saturated (and, correspondingly, niobium-deficient) damaged surface layer with a depth of up to
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Nonstoichiometry in Inorganic Fluorides. III: Anionic Nonstoichiometry in M F 2 ( M = Ca, Sr, Ba) Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 B. P. Sobolev
Abstract Anionic nonstoichiometry in fluorides (replacement of F1– with O2–) deteriorates the quality of optical materials. Two reviews have been devoted to the initial stage of anionic nonstoichiometry: fluorides MF2 (M = Ca, Sr, Ba) are considered in this paper, and fluorides RF3 (R are 16 rare-earth elements) will be considered in the next one. These 19 fluorides play an important role in the fluoride
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Silicogermanate Ba 2 K 2 In 2 [(Si 0.8 Ge 0.2 ) 6 O 18 ] · 2H 2 O As an Analogue of the Natural Zirconosilicate Kostylevite K 4 Zr 2 [Si 6 O 18 ] · 2H 2 O Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 O. V. Reutova, E. L. Belokoneva, O. V. Dimitrova, A. S. Volkov
Abstract Crystals of new silicogermanate Ba2K2In2[(Si0.8Ge0.2)6O18] · 2H2O were prepared by the hydrothermal synthesis; sp. gr. P21/n, a = 6.5548(6) Å, b = 11.6946(10) Å, c = 13.0203(11) Å, β = 102.774(1)°. This compound is structurally similar to the natural zirconosilicate kostylevite K4Zr2[Si6O18] · 2H2O (sp. gr. P21/c), in which Zr atoms are replaced by In atoms, K atoms are partially replaced
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Interaction of N , N '-Di(4-chlorophenyl)diimide 1,1'-Binaphtyl-4,4',5,5',8,8'-hexacarboxylic Acid with Thiourea Dioxide in Solution and Thin Film Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 K. S. Nikitin, Yu. V. Polenov, A. V. Kazak, E. V. Egorova, N. V. Usol’tseva
Abstract The reactions of interaction of N,N'-di(4-chlorophenyl)diimide 1,1'-binaphtyl-4,4',5,5',8,8'-hexa-carboxylic acid (cubogen red) with thiourea dioxide in a water-alkaline solution and a Langmuir–Blodgett thin film, obtained on quartz and silicon substrates, have been investigated. Electron absorption spectroscopy have revealed that the reaction of reductive cyclization of cubogen with formation
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Crystal Structure of 3,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano[3,2-c]chromen-2-one Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 A. N. Kochetov, L. A. Nosikova, L. G. Kuz’mina
Abstract A new polymorph of 3,4-dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano[3,2-c]chromen-2-one (pyranocoumarin) was studied by X-ray diffraction. The crystallographic parameters of the structure of C20H18O4 are M = 322.34, sp. gr. C2/c, a = 23.542(1) Å, b = 8.4938(3) Å, c = 19.7804(8) Å, β = 125.977(3)°, Z = 8.
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Synthesis and Structure of Two Phosphate Representatives Formed by Metal Cations in Oxidation State III, α-CaMg 2 (SO 4 ) 3 Analogues Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 V. I. Pet’kov, N. V. Somov, D. A. Lavrenov, M. V. Sukhanov, D. G. Fukina
Abstract Polycrystals of the BiFe2(PO4)3 compound and Bi1 – xSbхCr2(PO4)3 solid solution, which form a family isostructural to α-CaMg2(SO4)3 (sp. gr. P63/m), have been synthesized from an aqueous solution by the salt co-precipitation method. The samples are characterized by X-ray diffraction, IR spectroscopy, differential thermal analysis, and thermogravimetry, microprobe analysis. The BiFe2(PO4)3
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Mappings of Four-Dimensional 240-Vertex Polytope {240}. I: Linear Diamond-Like Structures and Tetrahedrally Coordinated Chains Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 A. L. Talis, A. L. Rabinovich
Abstract The mappings of linear substructures of four-dimensional 240-vertex diamond-like polyhedron (polytope {240}) into the three-dimensional Euclidean space have been considered. The versions of these substructures are revealed, which determine ideal prototypes of linear tetrahedrally coordinated structures, the graphs of which do not contain pendant vertices or cycles. The versions obtained reveal
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Structure and Physical Properties of Mg-Containing Oxymolybdates La 2 MoO 6 Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 E. I. Orlova, E. P. Kharitonova, N. I. Sorokina, T. A. Sorokin, A. M. Antipin, V. I. Voronkova
Abstract Oxymolybdates La2MoO6, both pure and doped with magnesium, have been obtained by the flux crystallization method and solid-phase synthesis as single crystals and polycrystals, respectively. The compounds are described by X-ray diffraction analysis, thermogravimetry, and differential scanning calorimetry; their conducting properties have been investigated. A model of the structure of magnesium-doped
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Theoretical Approach to Analysis of X-Ray Grazing-Incidence Diffraction from 2D Crystals Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 M. A. Chuev, G. V. Prutskov, N. N. Novikova, E. M. Pashaev, O. V. Konovalov, N. D. Stepina, A. V. Rogachev, S. N. Yakunin
Abstract A theoretical formalism for quantitative description of X-ray diffraction from Langmuir monolayers under conditions of total external reflection has been developed. The proposed approach, based on the distorted-wave approximation, allows to consider physical mechanisms for plotting diffraction curves and maps (in the reciprocal space) for real monolayers and describe self-consistently specific
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Tomographic Studies of the Terracotta Head from Kerch Bay Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 M. V. Kovalchuk, E. B. Yatsishina, N. A. Makarov, E. A. Greshnikov, A. A. Antsiferova, O. L. Gunchina, P. K. Kashkarov, E. S. Kovalenko, M. M. Murashev, S. V. Olkhovskii, K. M. Podurets, V. B. Timerkaev
Abstract An ancient terracotta sculpture (bearded male head), found in underwater excavations in the Kerch Bay (performed by experts of the Institute of Archaeology of the Russian Academy of Sciences before the construction of Crimean bridge pillars), has been studied at the National Research Centre “Kurchatov Institute” using neutron and X-ray tomography. Based on the analysis of revealed technological
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Cryo-Electron Tomography Studies of Cell Systems Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 R. A. Kamyshinsky, Y. M. Chesnokov, A. S. Orekhov
Abstract Cryo-electron tomography is a powerful tool for determining the three-dimensional structures of macromolecular complexes in their natural environment. The minimization of external impacts on the investigated objects, possibility of conducting in vitro and in cellulo experiments under close-to-native conditions, and high spatial resolution of the obtained three-dimensional reconstructions make
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Small-Angle X-ray Scattering Study of Changes in the Quaternary Structure of Nucleotide-Regulated Pyrophosphatase from Desulfitobacterium hafniense upon Ligand Binding in Solution Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 L. A. Dadinova, V. A. Anashkin, E. V. Shtykova
Abstract The regulation of nucleotide-regulated inorganic pyrophosphatases at a molecular level has been extensively studied in order to establish the mechanism of signal transduction between the active and regulatory sites of these enzymes. However, this issue cannot be ultimately addressed because of the lack of reliable structural data on the full-length protein and its interactions with ligands
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Influence of Low Axial Temperature Gradient on Ga-Doped Germanium Crystal Growth by the Vertical Bridgman Method Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 G. N. Kozhemyakin, V. I. Strelov, V. S. Sidorov, E. N. Korobeynikova
Abstract The influence of a low axial temperature gradient on the growth of the Ge:Ga crystal by the vertical Bridgman technique was investigated. The axial temperature gradient of 3.3 K/cm is shown to provide conditions for polycrystalline growth of Ge:Ga crystals. The layers with the distances from 14 to 277 μm are found in the grown crystals with a concave of the solid-liquid interface. The motion
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Effect of Substrate Temperature on the Growth of Molybdenum Trioxide Thin Films Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 Divya Dixit, K. V. Madhuri
Abstract Molybdenum oxide is one of the most important inorganic material, which exhibits several phases, such as MoO3, MoO2, Mo4O11, Mo5O14, etc. Among them, molybdenum trioxide (MoO3) can crystallize in various phases, such as orthorhombic, monoclinic etc., which makes it useful for possible applications in chemical, electrical and electrochemical industries. In this work, MoO3 films were obtained
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The Crystal-Chemical Features of Phases and the Nature of the Coordination Bond in the System [Cu x Ni (1 – x) {N(CH 2 PO 3 ) 3 }]Na 4 · n H 2 O ( x = 0–1) Crystallogr. Rep. (IF 0.661) Pub Date : 2020-10-08 N. V. Somov, F. F. Chausov, N. V. Lomova, V. L. Vorob’yov, I. S. Kazantseva, G. V. Sapozhnikov, R. M. Zakirova
Abstract The structural features of the phases formed during crystallization of mixed copper and nickel complexes with nitrilotris(methylenephosphonic acid) [CuxNi(1 – x){N(CH2PO3)3}]Na4 · nH2O (x = 0–1) and the character of the M ← O(P) coordination bond have been investigated. The copper-dominant phase [(Cu,Ni){N(CH2PO3)3}]Na4 · 13H2O (sp. gr. P\(\bar {1}\), Z = 2, a = 10.0096(2)–10.0118(2) Å, b
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