A database survey of molecular and crystallographic symmetry

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 a...

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Bibliographic Details
Published in:Acta crystallographica. Section B, Structural science Structural science, 2003-10, Vol.59 (5), p.634-640
Main Authors: Pidcock, Elna, Motherwell, W. D. Samuel, Cole, Jason C.
Format: Article
Language:English
Subjects:
Cambridge Structural Database
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Crystallographic databases
crystallographic symmetry
Exact sciences and technology
molecular symmetry
Physics
Structure of solids and liquids
crystallography
Theory of crystal structure, crystal symmetry
calculations and modeling
Wyckoff positions
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Summary: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.
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768103012278