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Crystal structure solution of organic compounds from X-ray powder diffraction data

Journal

JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN
Volume 65, Issue 12, Pages 1203-1212

Publisher

SOC SYNTHETIC ORGANIC CHEM JPN
DOI: 10.5059/yukigoseikyokaishi.65.1203

Keywords

X-ray powder diffraction; organic compound; crystallographic analysis; direct space method; Monte Carlo method; simulated annealing method; Rietveld refinement

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A single crystal X-ray diffraction method is the most powerful technique for the crystal structure determination of both organic and inorganic compounds. However, a number of organic compounds crystallize in a form of polycrystalline powder rather than a single crystal of suitable size and quality for X-ray crystallographic analysis. Recent remarkable developments of both software and hardware have turned X-ray powder diffraction method into another significant technique for solving crystal structure. In fact, not a few crystal structures solved from the powder diffraction data of organic compounds have been published in scientific papers. At the same time, however, it is also true that crystal structure solution from powder data is still a challenging subject; indeed, the structure solution cannot be executed in such an automatic manner as established in the single crystal method. In this article, we describe the details of the structure solution processes from X-ray powder diffraction data, together with the experimental know-how gained from our experiences.

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