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CRYSTALLOGRAPHY (23 journals)

Showing 1 - 20 of 20 Journals sorted alphabetically
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 4)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 7)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8)
Crystal Growth & Design     Hybrid Journal   (Followers: 13)
Crystal Research and Technology     Hybrid Journal   (Followers: 6)
Crystallography Reports     Hybrid Journal   (Followers: 2)
Crystallography Reviews     Hybrid Journal   (Followers: 3)
IUCrJ     Open Access  
Journal of Applied Crystallography     Hybrid Journal   (Followers: 7)
Journal of Chemical Crystallography     Hybrid Journal   (Followers: 2)
Journal of Crystal Growth     Hybrid Journal   (Followers: 6)
Liquid Crystals     Hybrid Journal   (Followers: 1)
Liquid Crystals Today     Hybrid Journal   (Followers: 1)
Materials and Devices     Open Access  
Molecular Crystals and Liquid Crystals     Hybrid Journal   (Followers: 1)
Polymer crystallization     Hybrid Journal  
Progress in Crystal Growth and Characterization of Materials     Full-text available via subscription   (Followers: 8)
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Crystallography Reports
Journal Prestige (SJR): 0.336
Citation Impact (citeScore): 1
Number of Followers: 2  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1562-689X - ISSN (Online) 1063-7745
Published by Springer-Verlag Homepage  [2469 journals]
  • Dendritic Solidification: The Role of Heat Conduction in the Solid

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      Abstract: Ivantsov’s equation of dendritic solidification under a given supercooling ΔT provides the product of the growth velocity V and the tip radius of curvature R, but not V and R separately. However, experimentally, it is observed that both V and R are uniquely determined by ΔT. Assumptions, such as maximum velocity criterion, marginal stability criterion and solvability criterion, have been proposed to deal with the paradox, but it has been repeatedly pointed out that another fundamental equation must be missing from the treatment, since Ivantsov’s single equation includes two unknowns. Here, such a first-principles equation is proposed based on the dissipation and heat transfer of interfacial energy within the solid. It is demonstrated that combining this previously unrecognized mechanism with the conventional heat transfer to the liquid, provides a dendrite growth selection law in harmony with experimental data.
      PubDate: 2021-12-01
       
  • Erratum to: Effect of the Simulation Box Size and Precipitant
           Concentration on the Behavior of Tetragonal Lysozyme Dimer

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      Abstract: An Erratum to this paper has been published: https://doi.org/10.1134/S1063774521070282
      PubDate: 2021-12-01
       
  • Erratum to: Crystallization in Microgravity and the Atomic-Resolution
           Structure of Uridine Phosphorylase from Vibrio cholerae

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      Abstract: An Erratum to this paper has been published: https://doi.org/10.1134/S1063774521070270
      PubDate: 2021-12-01
       
  • A Cobalt(II) Polymer Constructed by
           N,N '-Bis(3-Pyridinecarboxamide)-1,4-Benzene: Synthesis and Structural
           Characterization

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      Abstract: Cobalt coordination polymer [Co(btec)0.5(3-bpcb)]n (H4btec is benzene-1,2,4,5-tetracarboxylic acid, 3-bpcb is N,N '-bis(3-pyridinecarboxamide)-1,4-benzene) has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. The polymer crystallizes in the triclinic sp. gr. P \(\bar {1}\) with unit cell parameters a = 7.5989(3) Å, b = 9.4978(5) Å, c = 14.7638(7) Å, α = 93.116(2)°, β = 110.020(2)°, γ = 989.17(8)°, Z = 2. Cobalt(II) ions have octahedral coordination, linking different btec4− anions to form a two-dimensional layer, and 2D layers are associated into 3D networks via L-ligands.
      PubDate: 2021-12-01
       
  • Synthesis and Structure of a New Cobalt Complex with Nitrogen Heterocycles

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      Abstract: A new complex, {[Co(HDPDP)2(H2O)4]⋅2SO4}n, was prepared under hydrothermal condition based on 4,4'-(2,5-dimethoxy-1,4-phenylene) dipyridine ligands (DPDP) and cobalt cations. On this basis, we characterized it by IR spectra, TG analysis, and PXRD. Interestingly, the complex is a multi-dimensional structure formed by hydrogen bonding.
      PubDate: 2021-12-01
       
  • Synthesis, Crystal Structure, and Luminescent Properties of a Cadmium(II)
           Coordination Polymer Constructed by Bis(4-(1H-Imidazol-1-yl)phenyl)
           Methanone and 1,4-Benzenedicarboxylate Ligands

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      Abstract: A coordination polymer with the V-shaped ligands, {Cd2(bipmo)2(bdc)2⋅H2O}n (1), (where bipmo is bis(4-(1H-imidazol-1-yl)phenyl)methanone; H2bdc is 1,4-benzenedicarboxylic acid) has been prepared and structural characterized by IR, elemental analyses and single-crystal X-ray diffraction. X-ray diffraction analyses show that the Cd(II) ion is in a distorted octahedral environment, of which the donor atoms are provided by oxygen atoms of the bdc2– ligands and nitrogen atoms of the bipmo ligands. From a topological point of view, the framework of 1 exhibits two-fold 3D uninodal six-connected interpenetrating framework with the (412 ⋅ 63) pcu topology.
      PubDate: 2021-12-01
       
  • Crystal Structure of
           1-(4-(5,6-Dihydropyridazin-1(4H)-yl)Phenyl)-N-Methylmethanesulfonamide

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      Abstract: The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan succinate at an enhanced level and analyzed by X-ray diffraction. This compound crystallizes in a monoclinic system with space group Pc a = 12.684 (4) Å, b = 5.5864 (17) Å, c = 9.323 (3) Å, V = 645.1 (3) Å3, Z = 2. The molecules are linked by hydrogen bonds N–H⋅⋅⋅O between S=O and amino groups, forming a zigzag chain along the a-axis.
      PubDate: 2021-12-01
       
  • A Novel 3D Na(I) Coordination Polymer Constructed by
           3,5-Bis(4'-Carboxy-Phenyl)-1,2,4-Triazole: Synthesis, Crystal Structure,
           and Photocatalytic Property

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      Abstract: A novel 3D metal coordination polymer, {[Na4(µ2-H2O)(DMF)2(BCT)2]⋅DMF}n (I) (DMF = N,N-dimethylformamide, H2BCT = 3,5-bis(4'-carboxy-phenyl)-1,2,4-triazole), was synthesized under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, Fourier-transform infrared spectroscopy, thermal gravimetric and elemental analysis techniques. X-ray diffraction structural analyses revealed that I featured a 3D framework. Furthermore, the photocatalytic experiment result showed the degradation ratios of rhodamine B(RhB) to reach 76.2% when I acted as catalyst.
      PubDate: 2021-12-01
       
  • Crystal Structure of
           7-Phenyl-5,6-Dihydro-14-Aza-[1]benzopyrano[3,4-b]phenanthren-8H-One

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      Abstract: The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The crystals are monoclinic, space group P21/c, a = 13.607(3) Å, b = 13.352(3) Å, c = 9.700(2) Å, β = 92.085(3)°, Z = 4, and R = 0.0543 for 3111 observed reflections. The dihedral angle between the coumarin nucleus and pyridine ring is 1.41(3)°, confirming the perfect planarity of the pyrido coumarin moiety. Ring D deviates significantly from planarity. The observed conformation for ring D is a half chair (ΔC2(C5–C6) = 6.26). The supramolecular aggregation in the title compound is extremely simple and involves just one intermolecular hydrogen bond. Molecules are also reinforced by π–π stacking interactions involving pyrido coumarin moiety of the molecule.
      PubDate: 2021-12-01
       
  • Study of Supramolecular Self-Assembly between Cyclopentanocucurbit[6]uril
           and Lithium and Sodium Ions

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      Abstract: Complete substitution of cyclopentyl group, CyP6Q[6], was used as the primary construction element to form a supramolecularly self-assembled body with lithium perchlorate and sodium perchlorate in formic acid solution. The crystal structure was characterized by X-ray single crystal diffraction. The experimental results show that CyP6Q[6] can directly coordinate lithium and sodium ions, forming a complex structure “semi-molecular capsule.” A novel coordination pattern occurs between sodium ions and cucurbiturils, in which a carbonyl oxygen atom connected to two CyP6Q[6] ports shares sodium ions to form a one-dimensional supramolecular chain.
      PubDate: 2021-12-01
       
  • New Data on Astrophyllite Supergroup Minerals: Crystall Chemical
           Mechanisms of the Formation of Triclinic and Monoclinic Structures

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      Abstract: Crystall chemical mechanisms of the formation of triclinic and monoclinic species of astrophyllite supergroup minerals have been considered using the concept of mixed anion complexes and modular approach, as well as taking into account the specific features of the composition, structure, and symmetry of complexes with 1D or 2D periodicity. The structures of astrophyllite supergroup minerals are based on three-layer HOH-packages, where O is a layer consisting of octahedra and H are layers consisting of \([{\text{S}}{{{\text{i}}}_{{\text{4}}}}{{{\text{O}}}_{{{\text{12}}}}}]_{\infty }^{{8-}}\) chains and D-polyhedra ([6,5]D = Ti, Nb, Zr, Fe3+). Large cations (mainly K+ and Nа+) are located in the interpackage space. The complexes exhibiting 1D periodicity along the shortest (~5.3 Å) parameter are selected in the HOH-packages; their peripheral parts are formed by (I) \(({\text{S}}{{{\text{i}}}_{{\text{2}}}}{{{\text{O}}}_{{\text{6}}}})_{\infty }^{{4-}}\) and (II) \(({\text{TiS}}{{{\text{i}}}_{{\text{2}}}}{{{\text{O}}}_{{\text{6}}}}{\text{O}})_{\infty }^{{2-}}\) blocks, and the central part is formed by ribbons composed of octahedra. The formation of HOH-packages of two types, which differ radically in the triclinic and monoclinic structures, is determined by the way in which the octahedra of O-layer are combined with blocks I and II of H-layers.
      PubDate: 2021-12-01
       
  • Synthesis and Crystal Structure Analysis of 3,3'-[(3-Sulfanyl
           Phenyl)Methylene]Bis(4-Hydroxy-2H-1-Benzopyran-2-One) :
           5-Methyl-1,3-Thiazol-2(3H)-Imine

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      Abstract: The structure of 3,3'-[(3-sulfanylphenyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one) : 5-methyl-1,3-thiazol-2(3H)-imine was determined by X-ray crystallography. It crystallizes in the monoclinic crystal system with space group Cc. The unit cell parameters are: a = 20.1008(12) Å, b = 15.2487(9) Å, c = 8.3462(4) Å, β = 92.86(2)°, and Z = 4. The crystal structure has been solved by using direct methods and refined by full matrix least squares procedures to a final R-factor of 0.040 (wR(F 2) = 0.097) for 5152 observed reflections. The bond angles around the chromene moieties are almost identical but deviate significantly from the values observed in some analogous structures. There exists few C–H⋅⋅⋅O/O–H⋅⋅⋅O intramolecular hydrogen interactions, besides intermolecular interactions of the type N–H⋅⋅⋅O, S–H⋅⋅⋅N, O–H⋅⋅⋅N, and C–H⋅⋅⋅S, respectively.
      PubDate: 2021-12-01
       
  • Purification, Crystallization, and Preliminary Crystallographic Studies of
           Human As(III) S-Adenosylmethionine Methyltransferase (hAS3MT)

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      Abstract: Exposure to environmental arsenic is associated with serious of health issues such as cancer, diabetes and developmental delays in infants and children. In human liver, As(III) S-adenosylmethionine methyl transferase (hAS3MT) (EC 2.1.1.137) was proposed to be an detoxification process by methylation of inorganic arsenite into pentavalent methyl MAs(V) and dimethyl arsenite DMAs(V). More recently the first product was shown to be highly toxic and potentially carcinogenic trivalent methylarsenite (MAs(III)). Our studies are designed to elucidate the mechanism of AS3MT and its contribution to arsenic-related diseases. Here, we report the first crystallization and preliminary X-ray diffraction analysis of the human AS3MT enzyme. The crystals belong to the monoclinic P1211 space group with unit cell parameters of a = 135.03 Å, b = 260.44 Å, c = 279.03 Å, α = 90.00°, β = 93.36°, γ = 90.00°.
      PubDate: 2021-12-01
       
  • Synthesis and Structural Analysis of a Semi-Rigid Cd(II) Coordination
           Polymer

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      Abstract: A semi-rigid chiral coordination polymer, {Cd3(4-cpta)2(dpp)2(H2O)}n (1), was synthesized solvothermally with 4-H3cpta (4-H3cpta = 3-(4'-carboxyphenoxy)phthalic acid), Cd(CH3COO)2 and dpp ligand(dpp = 1,3-di(pyridin-4-yl)propane). Single-crystal diffraction analysis shows that 1 belongs to the orthorhombic system, space group Pna21, a = 19.112(2) Å, b = 13.6277(15) Å, c = 21.099(2) Å. There are two different left-handed helices in the unit cell, constructed by crystallographically independent Cd ions and organic spacers. The two helices are linked to each other as two-dimensional chiral layers via trinuclear clusters, which are further linked to become a three-dimensional semi-rigid chiral architecture. The chirality transfer in the framework is discussed.
      PubDate: 2021-12-01
       
  • Crystallographic Structure and in Silico Molecular Docking Analysis of
           2-Cyclohexylidene-Hydrazine-Carbothiomide

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      Abstract: The structure of 2-cyclohexylidene-hydrazine-carbothiomide (CHCT) was determined by X-ray crystallography. It crystallizes in P1 space group of triclinic crystal system with unit cell dimensions a = 6.2971(3) Å, b = 7.9701(3) Å, c = 9.4084(4) Å, α = 79.645(10)°, β = 85.522(10)°, γ = 73.033(10)°, V = 444.12(3) Å3, Dx = 1.281 g/cm3, and Z = 2. The title compound C7H13N3S has two independent molecules (A and B) in the asymmetric unit. The crystal structure was solved by direct methods and refined by full matrix least square procedure to a final R value of 0.0317 and wR2 = 0.0881 for 3974 observed reflections. In both the molecules, cyclohexane ring adopts chair conformation. In the crystal, molecules are linked by pairs of N–H⋅⋅⋅S hydrogen bonds, forming dimers with an \(R_{2}^{2}\) (8) ring motif. In addition, docking studies were carried out to calculate the binding capacity of CHCT with E. coli DNA gyrase B protein. The results were compared with binding mode of native antibiotic compound novobiocin. From the results of the docking method, the compound CHCT displayed the best E. coli DNA gyrase binding mode with docking score = –9.3 kcal/mol, while novobiocin exhibited a docking score = –7.9 kcal/mol only.
      PubDate: 2021-12-01
       
  • Structural Basis for Peptide Binding of α-N Terminal Methyltransferase
           from Saccharomyces cerevisiae

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      Abstract: α-N terminal methylation is an ubiquitous post-translational modification that is conserved throughout prokaryotes and eukaryotes. ScNTM1 is an α-N terminal methyltransferase from Saccharomyces cerevisiae that methylate ribosomal proteins i.e., Rpl12ab and Rps25a/Rps25b. Here, the crystal structures of ternary complex of ScNTM1 with its cofactor S-adenosyl-L-homocysteine (SAH) and Rps25a-based hexapeptide [PPKQQL] at 1.0 Å and binary complex of ScNTM1 with SAH at the resolution of 1.1 Å are reported. The structure revealed that ScNTM1 adopts folding similar to the known structure of the members of NTM1 subfamily and the surface displayed the evolution-related variety. Comparative structure analysis of the ternary complex of ScNTM1with the human NRMT1 and NRMT2 demonstrated that most residues participating in substrate binding are conserved. The side chain of Tyr32 plays a key role to recognize the P2 and Q4 of the hexapeptide, which is further verified by point mutation and isothermal titration calorimetry (ITC) experiments in vitro. Structural alignment of the ternary and binary complexes indicates a slight shift occurring in some regions i.e., residues (25–36, 183–186, and 215–221) upon peptide binding. The work provides structural insights into the substrate recognition of ScNTM1.
      PubDate: 2021-12-01
       
  • Novel Indole-Pyrazine Alkaloid: Synthesis, Characterization, and Crystal
           Structure

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      Abstract: A heterocyclic molecule of a novel class with a multiple ring system has been synthesized using a new and simple strategy and acetic acid as catalyst. The structure of the title molecule has been determined by spectral analysis and single crystal X-ray diffraction analysis. The compound crystallizes in monoclinic system, space group P21/c, with two crystallographically independent molecules in an asymmetric unit. The two molecules show close comparable geometric parameters and a similar conformation of fused-ring systems. The crystal structure is stabilized by a combination of N–H⋅⋅⋅O and C–H⋅⋅⋅O hydrogen bonds, where independent molecules display equivalent interaction patterns.
      PubDate: 2021-12-01
       
  • Nanocomposites Based on Poly(Amide-Imide) Matrix with Na–Mg Triple
           Chain Hydrosilicate

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      Abstract: A new polymer-inorganic nanocomposite composed of fibrous Na–Mg triple chain hydrosilicate with a poly(amide-imide) matrix was developed. Its structure, morphology, and dynamic mechanical properties were studied. Stability and high values of mechanical characteristics were shown in a wide temperature range from –150 to 300°C for both the polymer and a composite based on it. The introduction of the fibrous hydrosilicate nanofiller led to a structuring of the polymer matrix and a change from an amorphous state to an ordered mesomorphic state. A comparative analysis of the free and cryo-fracture surface morphologies of the polymer films and composites was carried out. A model of the structure of the polymer matrix with a network of hydrogen bonds, the density of which depends on the reduced viscosity of the casting solution, was proposed.
      PubDate: 2021-12-01
       
  • High-Temperature Exciton Photoconductivity of Ge1 – xNdxS
           Crystals

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      Abstract: The spectral dependences of photoconductivity in a wide temperature range (T = 80–300 K) of layered GeS single crystals, both intentionally undoped and Nd-doped, have been experimentally investigated and analyzed. In contrast to GeS single crystals, elementary exciton-type excitation has been found in the photoconductivity spectrum of Ge1 – xNdxS single crystals (x = 0.005 and 0.01) in the temperature range of 200 < T < 350 K. Upon heating, exciton–impurity complexes are decomposed, thus resulting in the excitonic photoelectric effect. After γ irradiation at a dose of 30 kRad, no exciton states are observed in the photoconductivity spectrum. The intensity of X-ray diffraction reflections increases by a factor of ~35, which can be explained by decomposition of complex atomic aggregates and formation of an ordered state in layered Ge1 – xNdxS single crystals (x = 0.005 and 0.01).
      PubDate: 2021-12-01
       
  • Crystallographic Parameters of Special Grain Boundaries in
           Multicrystalline Silicon

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      Abstract: The orientation of grains and the special boundaries formed by them in multicrystalline silicon has been studied by electron backscattered diffraction. It is found that the crystallographic parameters of special boundaries (misorientation angle and rotation axis) obtained using the Tango HKL Channel 5 software module may differ from the results of their direct computation by calculating the rotation matrix in the Spyder integrated development environment, using identical formulas based on Euler angles. In particular, special boundaries ∑3, ∑9, and ∑27a with misorientation angles of 180°, 120°, and 165°, respectively, are found in multicrystalline silicon. These versions of special grain boundaries are theoretically possible for the crystals of cubic system; however, they have not been investigated experimentally in multicrystalline silicon.
      PubDate: 2021-12-01
       
 
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