Research Guides

We are one of the UK's leading high resolution X-ray crystallography groups. The laboratory is equipped with two state-of-the-art Agilent dual-microsource CCD area detector diffractometers and two Nonius single wavelength ΚCCD diffractometers. All the diffractometers are capable of handling samples down to liquid nitrogen temperatures. The group is based in the X-ray Crystallography Facility in the basement of the Chemistry Research Laboratory.

Our research focuses on developing experimental and computational methods in X-ray and neutron single crystal diffraction. Application of new procedures, tools and models can enhance our ability to characterize and understand the crystalline solid-state.

Structure determination by diffraction plays a crucial role across the field of chemistry: the crystalline solid state, inorganic or molecular can have controllable physical, optical or electronic properties with applications including sensors, reaction catalysis, drug delivery and hydrogen storage. Members of the group collaborate closely with researchers in Inorganic and Organic Chemistry, and undergraduate Part II year projects are available for students interested in almost any kind of chemistry.

A range of part II projects for Oxford undergraduate Chemistry students are available in the group for the academic year 2012/2013. Email Richard Cooper or visit the group in Chemical Crystallography in the CRL basement laboratory for information. An overview of some potential projects is available on the Chem. Cryst. webpages.

Visit the group web pages for more information.

CRYSTALS enhancements: dealing with hydrogen atoms in refinement (2010) R. I. Cooper, A. L. Thompson & D. J. Watkin  J. Appl. Cryst. 43, 1100-1107.

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics (2010) M. S. Armstrong, G. M. Morris, P. W. Finn, R. Sharma, L. Moretti, R. I. Cooper and W. G. Richards.  Journal of Computer-Aided Molecular Design 24(9), 789-801.

Structure matching: measures of similarity and pseudosymmetry (2006) A. Collins, R. I. Cooper & D. J. Watkin.  J. Appl. Cryst. 39, 842-849.

Retrieval of Crystallographically-Derived Molecular Geometry Information (2004) I. J. Bruno, J. C. Cole, M. Kessler, J. Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris and A. G. Orpen (2004).  J. Chem. Inf. Comput. Sci., 44(6), 2133–2144.

Refinement of the structure of β-U4O9 (2004) R. I. Cooper & B. T. M. Willis. Acta Cryst. A60, 322-325.

CRYSTALS version 12: software for guided crystal structure analysis (2003) P. W. Betteridge, J. R. Carruthers, R. I. Cooper, K. Prout and D. J. Watkin,  Journal of Applied Crystallography, 36, 1487

The derivation of non-merohedral twin laws during refinement by analysis of poorly fitting intensity data and the refinement of non-merohedrally twinned crystal structures in the program CRYSTALS. (2002) R. I. Cooper, R. O. Gould, S. Parsons & D. J. Watkin.  J. Appl. Cryst. 35, 168-174.