Structure matching: measures of similarity and pseudosymmetry

被引：25
|
作者：
Collins, Anna [1 ]
Cooper, Richard I.
Watkin, David J.
机构：
[1] Univ Oxford, Oxford OX1 2JD, England
[2] Oxofrd Diffract Ltd, Oxford, England
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2006年 / 39卷
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1107/S0021889806038489
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A sizeable proportion of structures with Z' = 2 are thought to exhibit pseudosymmetry, but establishing the extent of the deviation from true symmetry is problematic. By considering both the conformational similarity between the independent molecules and the way in which they are related in space, assessment of the pseudosymmetry of a structure becomes possible. A method of matching two groups of atoms where both these factors are quantified using CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] is described.
引用
收藏
页码：842 / 849
页数：8
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