chem cryst
X-ray Crystallography
University of Oxford

Principal Research Projects

Molecular motion in crystals (in collaboration with SJ Heyes). X-ray structure analysis gives information about disorder and thermal vibrations in crystals. When combined with solid state nmr a complete dynamic profile of the crystal can be obtained. Previous studies of penicillins, ansa-titanocenes and tri-ethyl phosphate molecular complexes with various hosts suggest a variety of molecular motions in addition to the 'translation-libration-screw' motion derived from the crystallographic atomic displacement parameters. Present work includes the study of order/disorder phase transitions, molecular motion and chiral selectivity in deoxycholic acid molecular complexes.

Packing diagram of (deoxycholic acid)2:ferrocene at 100K viewed along the crystallographic a-axis; hydrogen bonds are represented by dotted lines.

Selected Publications

(Deoxycholic acid)₂:Ferrocene: A Phase transition Determined by the Dynamic Behavior of the Included Guest Molecules. M. Muller, Alison J. Edwards, Keith Prout, W. Mark Simpson, and Stephen J. Heyes. Chem. Mater. 2000, 12, 1314 - 1322.

Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane and Cyclooctanone. T. Maris, M. J. Henson, S. J. Heyes and Keith Prout, Chem. Mater. 2001 August Issue.

Computer software

CAMERON. Watkin D.J., Prout C.K., Pearce L.J. (1996). Chemical Crystallography Laboratory, University of Oxford, Oxford.

CRYSTALS version 12. Betteridge, P. W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.