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Crystal Structure Refinement (crystal + structure_refinement)
Selected AbstractsChemInform Abstract: Investigations in the Systems Sr,As,O,X (X: H, Cl): Preparation and Crystal Structure Refinements of the Anhydrous Arsenates(V) Sr3(AsO4)2, Sr2As2O7, ,- and ,-SrAs2O6, and of the Apatite-Type Phases Sr5(AsO4)3OH and Sr5(AsO4)3Cl.CHEMINFORM, Issue 12 2010Matthias Weil Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] Crystal structure refinement of the ternary compound Cu2SnTe3 by X-ray powder diffractionCRYSTAL RESEARCH AND TECHNOLOGY, Issue 4 2008G. E. Delgado Abstract The ternary compound Cu2SnTe3 crystallizes in the Imm2 (Nº 44) space group, Z = 2, with a = 12.833(4) Å, b = 4.274(1) Å, c = 6.043(1) Å, V = 331.5(1) Å3. Its structure was refined from X-ray powder diffraction data using the Rietveld method. The refinement of 25 instrumental and structural variables led to Rp = 10.2%, Rwp = 11.8%, Rexp = 7.7%, RB = 10.6%, S = 1.6 and ,2 = 2.6, for 5501 step intensities and 163 independent reflections. This compound is isostructural with Cu2GeSe3, and consists of a three-dimensional arrangement of slightly distorted CuTe4 and SnTe4 tetrahedra connected by common corners. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Application of quantitative texture analysis to Rietveld profile refinement of neutron diffraction patterns of a zircaloy sampleJOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 3 2001Y. C. Kim The possibility of extending the Rietveld method to incorporate textured polycrystalline materials is demonstrated with a zircaloy sample. By assigning the pole densities obtained by separate texture analysis to the preferred orientation factors (POFs) in the mathematical model of the Rietveld method, good profile refinement results are achieved with the neutron diffraction patterns. The approach of predetermining the individual POF values from quantitative texture information can be used to improve refinement of other parameters related to the analysis of composite phases as well as to crystal structure refinement. [source] Temperature-dependent crystal structure refinement and 57Fe Mössbauer spectroscopy of Cu2Fe2Ge4O13ACTA CRYSTALLOGRAPHICA SECTION B, Issue 1 2007Günther J. Redhammer The germanate compound Cu2Fe2Ge4O13, dicopper diiron germanate, was synthesized by solid-state reaction at 1403,K and ambient pressure. There is no change of space-group symmetry between 10 and 900,K. Between 40,K and room temperature the a lattice parameter shows a negative thermal expansion which can be connected to a decreasing Cu,Cu interatomic distance. Above room temperature all the lattice parameters are positively correlated with temperature. Among the structural parameters several alterations with temperature occur, which are most prominent for the distorted Fe3+ octahedral site. Besides an increase of the average bond length and of the interatomic Fe,Fe distances, distortional parameters also increase with temperature, while the average Cu,O bond length remains almost constant between 100 and 900,K, as do the average Ge,O distances. 57Fe Mössbauer spectroscopy was used to detect long-range magnetic ordering in Cu2Fe2Ge4O13. While around 100,K, which is the temperature at which a broad maximum is observed in the magnetic susceptibility, no magnetic ordering was detected in the Mössbauer spectrum, below 40,K a narrow split sextet is developed which is indicative of a three-dimensional magnetic ordering of the sample. [source] Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazoleACTA CRYSTALLOGRAPHICA SECTION B, Issue 4 2006Harriott Nowell The commercially available peptide coupling reagent 1-hydroxy-7-azabenzotriazole has been shown to crystallize in two polymorphic forms. The two polymorphs differ in their hydrogen-bonding motif, with form I having an (10) dimer motif and form II having a C(5) chain motif. The previously unreported form II was used as an informal blind test of computational crystal structure prediction for flexible molecules. The crystal structure of form II has been successfully predicted blind from lattice-energy minimization calculations following a series of searches using a large number of rigid conformers. The structure for form II was the third lowest in energy with form I found as the global minimum, with the energy calculated as the sum of the ab initio intramolecular energy penalty for conformational distortion and the intermolecular lattice energy which is calculated from a distributed multipole representation of the charge density. The predicted structure was sufficiently close to the experimental structure that it could be used as a starting model for crystal structure refinement. A subsequent limited polymorph screen failed to yield a third polymorphic form, but demonstrated that alcohol solvents are implicated in the formation of the form I dimer structure. [source] PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structuresACTA CRYSTALLOGRAPHICA SECTION D, Issue 11 2008Miha Andreja The number and variety of macromolecular structures in complex with `hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly. The current standard for describing protein structures is the Engh,Huber parameter set. It is an expert data set resulting from selection and analysis of the crystal structures gathered in the Cambridge Structural Database (CSD). Clearly, such a manual approach cannot be applied to the vast and ever-growing number of chemical compounds. Therefore, a database, named PURY, of geometric parameters of chemical compounds has been developed, together with a server that accesses it. PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints. Analysis has confirmed that the restraints from the PURY database are suitable for use in macromolecular crystal structure refinement and should be of value to the crystallographic community. The database can be accessed through the web server http://pury.ijs.si/, which creates topology and parameter files from deposited coordinates in suitable forms for the refinement programs MAIN, CNS and REFMAC. In the near future, the server will move to the CSD website http://pury.ccdc.cam.ac.uk/. [source] | ||||||||||