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Some reflections on symmetry: pitfalls of automation and some illustrative examples

Lookup NU author(s): Emeritus Professor Bill CleggORCiD



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


In the context of increasing hardware and software automation in the process of crystal structure determination by X-ray diffraction, and based on conference sessions presenting some of the experience of senior crystallographers for the benefit of younger colleagues, an outline is given here of some basic concepts and applications of symmetry in crystallography. Three specific examples of structure determinations are discussed, for which an understanding of these aspects of symmetry avoids mistakes that can readily be made by reliance on automatic procedures. Topics addressed include pseudo-symmetry, twinning, real and apparent disorder, chirality, and structure validation.

Publication metadata

Author(s): Clegg W

Publication type: Article

Publication status: Published

Journal: Acta Crystallographica Section E: Crystallographic Communications

Year: 2019

Volume: 75

Issue: Part 12

Pages: 1812-1819

Print publication date: 01/12/2019

Online publication date: 08/11/2019

Acceptance date: 04/11/2019

Date deposited: 18/11/2019

ISSN (electronic): 2056-9890

Publisher: International Union of Crystallography


DOI: 10.1107/S2056989019014907

Notes: An invited published version of a lecture given at the 32nd European Crystallographic Meeting in Vienna, August 2019


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