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

Acta Crystallographica Section E: Crystallographic Communications

William Clegg¹ 

[1] Chemistry, School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, England;

关键词: symmetry;    pseudo-symmetry;    twinning;    disorder;    chirality;    structure validation;    crystal structure;   

DOI  :  10.1107/S2056989019014907

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown