The automatic selection of molecular crystal structures by combining stereochemical criteria and high-speed computing
The increasing use of digital computers in the final stages of the analysis of the structures of molecular crystals now means that the selection of a trial structure for automatic refinement has become the most time-consuming phase of such analyses. This paper shows that in certain types of problem this initial stage can also be carried out on computers, by making use of stereochemical information available at the outset. Examples of the successful application of such methods are given, and ways of increasing their power and flexibility when very fast computers become available are described. The relationship of such geometrical calculations to problems in crystal physics is also indicated, and it is shown that in appropriate cases measurements of, for example, diamagnetic anisotropy can be combined with geometrical results to provide an exceptionally rapid selection of possible molecular orientations.