Acta Crystallographica Section B

Structural Science

Volume 59, Part 5 (October 2003)


research papers



Acta Cryst. (2003). B59, 634-640    [ doi:10.1107/S0108768103012278 ]

A database survey of molecular and crystallographic symmetry

E. Pidcock, W. D. S. Motherwell and J. C. Cole

Abstract: The point of contact between molecular and crystallographic symmetries is that of the Wyckoff position, the position at which a molecule resides in a crystal structure. These Wyckoff positions may have the same symmetry as the molecules, some symmetry in common with the molecules or no symmetry at all. Using CSDSymmetry [Yao et al. (2002). Acta Cryst. B58, 640-646], a relational database containing information pertaining to the symmetry of molecules and the crystal structures that play host to them, the distribution of molecules over Wyckoff positions and the occupancy of Wyckoff positions in crystal structures is presented. Analysis of these data has led to the characterization of some relationships between molecular and crystallographic symmetry.

Keywords: molecular symmetry; crystallographic symmetry; Wyckoff positions; Cambridge Structural Database.


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