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than optimal” [1]. Nevertheless, it is important to appreciate the preferred arrangement of functional groups within a non-covalent interaction if a crystal is to be engineered. An understanding of the relative energetics of different interaction motifs as well as the effect of changes in the geometry on the interaction energy is also crucial when designing or analysing crystal structures. Towards this goal a number of intermolecular interaction types have been investigated based on energy and geometry, including cyano...cyano contacts and hydrogen bonds to C=S acceptors. A combination of approaches has been used in this study to investigate the changes in the non-covalent interactions. Firstly, a study of structures available in the Cambridge Structural Database [2] has been performed to determine the relative directionalities of the interactions and their preferred geometries in the solid state. Intermolecular interaction energy calculations have then been carried out using intermolecular perturbation theory as implemented in the CADPAC 6.5 program package [3]. [1] Dunitz, J. D., Schweizer, W. B. (2007). CrystEngComm, 9, 266-269. [2] Allen, F. H. (2002). Acta Crystallographica, Section B58, 380-388. [3] Amos, R. D. et al. (1998). CADPAC 6.5, The Cambridge Analytic Derivatives Package.

Mixed crystal of bidentate and tridentate perfluoro-phenylmercury Lewis acids with organic molecules