Arrays with Local Centers of Symmetry in Space Groups Pca21 and Pna21

Abstract

Of the several hundred structures in the Cambridge Structural Database [version 4.6 (1992), Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England] having space groups Pca21 or Pna21 and more than one molecule in the asymmetric unit (Z > 4), approximately three-quarters contain local centers of symmetry. These local centers, which are not crystallographic centers, occur predominantly near x = 1\over8, y = 1\over4 in Pca21 or near x = 1\over8, y = 0 in Pna21; this also holds for the limited number of examples we have examined of pseudo-centrosymmetric molecules with Z = 4. Local centers at these points create unusual correlations between corresponding atoms in the two molecules.