A computer program for the determination of the correct positions of misplaced molecules in crystal structures

Abstract

A program is described to determine the position of a correctly oriented but misplaced molecule with known or at least partially known stereochemistry. The program is written in Fortran IV and based on the combination of three methods: 1. Residual analysis. 2. Analysis of the packing. 3. Calculation of a figure of merit derived from the fulfilment of strong phase relationships based on triplets. By this program a unique determination of the translational parameters of the molecule was possible in most cases even for complex problems.