Acta Crystallographica Section B

Structural Science

Volume 56, Part 3 (June 2000)

research papers

Acta Cryst. (2000). B56, 466-473 [ doi:10.1107/S0108768100001683 ]

Automated assignment of graph-set descriptors for crystallographically symmetric molecules

W. D. S. Motherwell, G. P. Shields and F. H. Allen

Abstract: Algorithms for the automatic assignment of graph-set notation for intermolecular networks have been extended to molecules having internal crystallographic symmetry, for patterns up to the second level. This provides a means of achieving systematic and consistent assignments for networks containing symmetric molecules. These methodologies have been implemented in the program RPLUTO. Examples are given of the application of the method to a number of molecules with hydrogen-bonded and other intermolecular networks, illustrating the diversity of the patterns that occur.

Keywords: Graph-set descriptors; Symmetry.