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Chemical Crystallography: when are ‘ bad data’ ‘good data’?

DOI: 10.1080/0889311X.2019.1569643 DOI Help

Authors: Amber Thompson (University of Oxford)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Crystallography Reviews , VOL 25 , PAGES 3-53

State: Published (Approved)
Published: March 2019
Diamond Proposal Number(s): 13639

Abstract: There is an increasing trend to reduce diffraction data collection to a set of numbers and the crystallography to a set of criteria. Many of these criteria have been passed on through generations of crystallographers. In Chemical Crystallography, the majority of small-molecule singe crystal diffraction data are still collected using laboratory equipment. Herein we review the methods for analysing data, discuss some of the influences on data quality and try to determine whether some of the validation tropes widely used are sound advice, or ‘Chinese Whispers’.

Journal Keywords: Data collection; structure refinement; structure validation; redundancy; weak data; standard uncertainties

Subject Areas: Chemistry

Instruments: I19-Small Molecule Single Crystal Diffraction