Chemical Crystallography: when are ' bad data' 'good data'?

被引:10
|
作者
Thompson, Amber L. [1 ]
机构
[1] Chem Res Lab, Chem Crystallog, Oxford, England
关键词
Data collection; structure refinement; structure validation; redundancy; weak data; standard uncertainties; CRYSTAL X-RAY; MOLECULAR-DYNAMICS SIMULATIONS; ABSOLUTE-STRUCTURE REFINEMENT; PROBABILITY PLOT ANALYSIS; MACROMOLECULAR CRYSTALLOGRAPHY; ABSORPTION CORRECTION; STRUCTURE VALIDATION; NEUTRON-DIFFRACTION; WEAK REFLECTIONS; FALSE MINIMA;
D O I
10.1080/0889311X.2019.1569643
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
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'.
引用
收藏
页码:3 / 53
页数:51
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