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22 citations found for Bell, A

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High-resolution synchrotron X-ray powder diffraction and 29Si MAS NMR spectroscopy have been used to determine and refine the crystal structures of synthetic analogues of the mineral leucite.

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Rietveld refinements show that the crystal structures of synthetic leucite silicate framework mineral analogues Rb2XSi5O12 (X = Ni, Mn) are isostructural with the Pbca cation-ordered structure of Cs2CdSi5O12.

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The apatite-type compound Ba5(AsO4)3Cl, penta­barium tris­[arsenate(V)] chloride, has been synthesized by ion exchange at high temperature from a synthetic sample of mimetite (Pb5(AsO4)3Cl) with BaCO3 as a by-product. The results of the Rietveld refinement, based on high resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the same structure as other halogenoapatites with general formula A5(YO4)3X (A = divalent cation, Y = penta­valent cation, X = Cl, Br) in space group P63/m. The structure consists of isolated tetra­hedral AsO43− anions (m symmetry), separated by two crystallographically independent Ba2+ cations that are located on mirror planes and threefold rotation axes, respectively. The Cl anions are at the 2b sites (\overline{3} symmetry) and are located in the channels of the structure.

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Crystal structures for synthetic analogues of the tectosilicate mineral leucite (KAlSi2O6) with stoichiometries of K2X2+Si5O12 (X = Fe2+, Co, Zn) and Rb2X2+Si5O12 (X = Mn) were refined from X-ray powder diffraction data. Structures refined in P21/c have ordered Si and X cations on the tetrahedral sites, whereas structures refined in Ia{\overline 3}d have disordered Si and X cations. These leucite structures show an inverse relationship between the tetrahedral T—O distances and the intertetrahedral T—O—T angles.



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High-resolution synchrotron X-ray and neutron powder diffraction have been used to refine the crystal structures of synthetic analogues of the mineral leucite with a stoichiometry of Cs2CuSi5O12.

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The fresnoite-type compound Sr2TiO(Si2O7), distrontium oxidotitanium disilicate, has been prepared by high-temperature solid-state synthesis. The results of a Rietveld refinement study, based on high-resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the space group P4bm and adopts the structure of other fresnoite-type mineral samples with general formula A2TiO(Si2O7) (A = alkaline earth metal cation). The structure consists of titanosilicate layers composed of corner-sharing SiO4 tetra­hedra (forming Si2O7 disilicate units) and TiO5 square-based pyramids. These layers extend parallel to the ab plane and are stacked along the c axis. Layers of distorted SrO6 octa­hedra lie between the titanosilicate layers. The Sr2+ ion, the SiO4 tetra­hedron and the bridging O atom of the disilicate unit are located on mirror planes whereas the TiO5 square-based pyramid is located on a fourfold rotation axis.

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The apatite-type compound, penta­strontium tris­[arsenate(V)] chloride, Sr5(AsO4)3Cl, has been synthesized by ion exchange at high temperature from a synthetic sample of mimetite [Pb5(AsO4)3Cl] with SrCO3 as a by-product. The results of the Rietveld refinement, based on high resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the same structure as other halogenoapatites with general formula A5(YO4)3X (A = divalent cation, Y = penta­valent cation, and X = F, Cl or Br) in the space group P63/m. The structure consists of isolated tetra­hedral AsO43- anions (the As atom and two O atoms have m symmetry), separated by two crystallographically independent Sr2+ cations that are located on mirror planes and threefold rotation axes, respectively. One Sr atom is coordinated by nine O atoms and the other by six. The chloride anions (site symmetry \overline3) are at the 2a sites and are located in the channels of the structure.

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The Pbca structures of four leucite analogues have been refined by the Rietveld method using high-resolution synchrotron X-ray powder diffraction patterns collected on stations 2.3 and 9.1 of the Daresbury Synchrotron Radiation Source.



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Reported here are two crystallographic structures of rapamycin in complex with the FK506-binding domain of Plasmodium falciparum PfFKBP35 at high resolution, in both its oxidized and reduced forms.

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Crystal structures of N-myristoyltransferase with four distinct Leishmania-selective small-molecule inhibitors identify key binding-site residues and suggest strategies to design compounds with increased affinity.

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The crystal structures of phase II and the metastable phases III' and III of cyclohexanol, C6H11OH, have been determined using high-resolution neutron powder and single-crystal X-ray diffraction techniques. Phase II crystallizes in a tetragonal structure, space group P\bar 42_1c, characterized by a hydrogen-bonded tetrameric ring motif. Phases III' and III are monoclinic, space groups P21/c and Pc, respectively, with molecules linked via hydrogen-bonded chains.


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