Open AccessUse of software to search for higher symmetry: space group C 2
Author(s) -
Marsh Richard E.,
Spek Anthony L.
Publication year - 2001
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
eISSN - 1600-5740
pISSN - 0108-7681
DOI - 10.1107/s0108768101014331
Subject(s) - group (periodic table) , symmetry (geometry) , space (punctuation) , software , inversion (geology) , space group , symmetry operation , center (category theory) , symmetry group , combinatorics , point reflection , computer science , geometry , crystallography , physics , mathematics , geology , chemistry , optics , quantum mechanics , programming language , seismology , tectonics , x ray crystallography , diffraction , operating system
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.