Acta Crystallographica Section B

Structural Science

Volume 57, Part 6 (December 2001)

research papers

Acta Cryst. (2001). B57, 800-805 [ doi:10.1107/S0108768101014331 ]

Use of software to search for higher symmetry: space group C2

R. E. Marsh and A. L. Spek

Abstract: From a search of the October 2000 release of the Cambridge Structural Database we find coordinate data for approximately 1500 entries under space group No. 5: or, occasionally, , or . Software designed to detect cases of missed higher symmetry identified 144 entries for detailed inspection. Of these, 50 should, we believe, be revised to space groups of higher symmetry. The most common revision is to space group , which entails adding a center of inversion and usually results in important changes in bond lengths and angles.

Keywords: higher symmetry; Cambridge Structural Database; space-group determination.