International Tables for Crystallography

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The use of supplementary information to solve crystal structures from powder diffraction
A. J. Florence. International Tables for Crystallography (2019). Vol. H, ch. 4.4, pp. 433-441  [ doi:10.1107/97809553602060000959 ]

Abstract

Structure determination by powder diffraction is an increasingly important element of structural investigations of a wide range of novel polycrystalline molecular materials. This chapter highlights some of the approaches and methodologies that can be used in combination with high-quality laboratory- or synchrotron-derived powder diffraction data to maximize the chances of success in obtaining accurate and reliable crystal structures, particularly for complex structures. The combination of prior chemical knowledge, complementary analytical techniques including solid-state NMR and computational modelling are all highlighted with a range of example case studies.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.