Journal of Applied Crystallography

Volume 39, Part 6 (December 2006)

research papers

J. Appl. Cryst. (2006). 39, 842-849 [ doi:10.1107/S0021889806038489 ]

Structure matching: measures of similarity and pseudosymmetry

A. Collins, R. I. Cooper and D. J. Watkin

Abstract: 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.

Keywords: pseudosymmetry; structure matching.