Crystal Structure of Anilinium Pentamolybdate from Powder Diffraction Data. The Solution of the Crystal Structure by Direct Methods Package POWSIM

The crystal structure of (C₆H₅NH₃)₂Mo₅O₁₆ 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) Å, β = 113.22 (1)° and Z = 4. The results obtained illustrate the great potential of the applied POWSIM procedure.