A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray diffraction data

Kabova, E., Mersiyanova, M., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shankland, N. and Spillman, M. (2025) A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray diffraction data. Acta Crystallographica Section C, Structural Chemistry, 81 (10). pp. 559-569. ISSN 2053-2296 doi: 10.1107/S2053229625008046

Abstract/Summary

This article focuses on a specific real-space methodology for solving and refining molecular organic crystal structures, developed by the authors and collaborators. It outlines a practical route from polycrystalline samples to refined crystal structures, emphasizing efficient global optimization by DASH and the robust refinement capabilities of TOPAS. The approach prioritizes laboratory-to-laboratory reproducibility via a standardized workflow that addresses key challenges in molecular organic crystal structure determination

Item Type	Article
URI	https://centaur.reading.ac.uk/id/eprint/124601
Identification Number/DOI	10.1107/S2053229625008046
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
Publisher	International Union of Crystallography; Wiley
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