The $P\bar 1$ space group changes in journal of crystallographic and spectroscopic research and in journal of chemical crystallography

Abstract

The crystal structures of seven compounds, originally described in the centrosymmetric triclinic space group $P\bar 1$ (No. 2), have been revised to centered monoclinic. Six are now described in space group No. 15 (C2/c or I2/a) and one in space group No. 12 (C2/m). Three structures (TADTEX, VICHIY, YAWZUR) have been re-refined in the correct space group. For six instances the decrease in symmetry results in only minor adjustments and the structure is essentially correct as it is expected when the original and the revised space groups are both centrosymmetric. However, in one instance (VICHIY) the reformulation in the higher space group changes (unexpectedly) the molecular dimension as much as 0.12 Å, even if the space group change is between two centrosymmetric space groups (from $P\bar 1$ to C2/c). This was attributed to the easy decomposition of the crystal. The percentage of revised crystal structures was found to be 1.71%, namely 8 on a total of 467 analyzed structures. A low value if compared to the 3% value found by Marsh and Spek for C2 space group.