Crystal structure of anilinium pentamolybdate from powder diffraction data. The solution of the crystal structure by direct methods package POWSIM

被引:12
作者
Lasocha, W
Schenk, H
机构
[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland
[2] Univ Amsterdam, Crystallog Lab, NL-1018 WV Amsterdam, Netherlands
关键词
D O I
10.1107/S0021889897003105
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The crystal structure of (C6H5NH3)(2)Mo5O16 was solved ab initio from conventional X-ray powder data by the package POWSIM. After four cycles of the intensity-estimating procedure, 16 atoms were found by direct methods. The remaining eight atoms were found from a difference Fourier map and the complete structure was refined by the Rietveld method. The structure consists of infinite staggered sheets of linked Mo-O octahedra, parallel to the (001) plane, surrounded by anilinium cations. The compound crystallizes in the monoclinic space group C2/c (15) with a = 28.691 (3), b = 5.6865 (8) and c = 14.368 (3) Angstrom, beta = 113.22 (1)degrees and Z = 4. The results obtained illustrate the great potential of the applied POWSIM procedure.
引用
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页码:909 / 913
页数:5
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