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Improving the Accuracy of Small-Molecule Crystal Structures Solved from Powder X-Ray Diffraction Data by Using External Sources

Structural analysis using powder X-ray diffraction data has overcome many obstacles and nowadays isreadily applicable for structural analysis ofall types ofcompounds and materials. Being less straightforward than single crystal diffraction, itrequires significant users’ input and consequently, implementation of standardized tools to assess the accuracy of crystal structures. This article discusses potential errors incrystal structure solution and refinement ofsmall-molecule structures obtained from PXRD data. Moreover, itproposes how accuracy ofthese structures can be improved by using high-quality PXRD data, complementary external analytical techniques, knowledge stored incrystal structure databases, as well as an approach to search the parameter space to avoid local minima intesting different sets ofgeometry restraints.

chemical sense ; global optimization ; powder diffraction ; Rietveld refinement ; structure elucidation ; structure solution ; X-ray diffraction

Dedicated to the memory of Prof. Dr. Jack Dunitz.