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Structure matching: measures of similarity and pseudosymmetry
Author(s) -
Cooper Richard I.,
Collins Anna,
Watkin David J.
Publication year - 2006
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889806038489
Subject(s) - similarity (geometry) , matching (statistics) , space (punctuation) , symmetry (geometry) , structural similarity , crystallography , crystal structure , physics , mathematics , chemistry , computer science , geometry , artificial intelligence , statistics , image (mathematics) , operating system
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.