Chemical Crystallography Laboratory

9 Parks Road, Oxford, OX1 3PD

Telephone enquiries +44 1865 272600
Fax: +44 1865 272699

The Chemical Crystallography Laboratory is located in the white house with white shutters just by the junction of Parks Road and South Parks Road. Here is a map to help locate us. Click on the thumbnail for a full size picture. Inside this attractive Georgian style listed building we have state of the art crystallographic diffraction equipment (purchased Winter, 1995), laboratory space for sample preparation, and adequate office space for computational work. The laboratory contains two groups, run by Prof. C. K. Prout and Dr. D. J. Watkin, and Dr. A. M. Chippindale.

This is our group for 1997 - 1998.

The Prout/Watkin group currently consists of 3 D.Phils, 4 Part IIs, and 1 academic visitor. Members of other groups are encouraged to do their own structural analyses, and space and computers are available for them in the laboratory.

The diffraction equipment consists of:
An Enraf-Nonius Mach3 serial diffractometer set up to run with copper radiation. This is used for the examination of minute samples, for routine organic structures, and for the determination of the absolute configuration of a wide range of materials.

An Enraf-Nonius/Mac Science DIP2000 image plate diffractometer set up to run with molybdenum radiation. This is used for most inorganic or organo-metallic compounds, and materials with large unit cells.
Both instruments are fitted with Oxford Cryosystems variable temperature devices, capable of working at temperatures between -170C and +100C. This enables studies to be carried out on sensitive and unstable materials, and permits investigation of phase transformations and thermal anomalies in crystals.

A particular virtue of the Oxford environment is that students have hands-on access to all equipment. At the beginning of the year, Part II students are given a refresher course in X-ray crystallography, and then shown in detail how to use the equipment. Each student has their own Pentium PC for processing the diffraction data, accessing data bases, performing statistical tests and for developing crystallographic software.

Software Development

The Chemical Crystallography Laboratory has a long history of involvement in software development. Our software is used world wide and has been presented and demonstrated at many meetings and workshops. The long-term aims of the work are to encode chemical and crystallographic knowledge into an autonomous program for routine use by chemists, and to provide novel software tools for professional crystallographers. A computer program should be regarded just like any other laboratory apparatus. It may be a quick solution to a one-off problem, or it may be more carefully designed so as to have a long and useful life. The role of Part II students has been to write pilot programs to help evaluate ideas. Those ideas shown to be sound and useful are then incorporated into the distributed programs by D.Phils, Post Docs or permanant members of the laboratory.

Crystals Software

The Crystals software suite is available from our anonymous ftp server at
To access the software you should log in as user ftp, and give your email address as password. If you experience problems with ftp, please report them to the network supervisor, Keith Waters ( Problems with installing and using the software should be addressed to Dr. David Watkin (
Installation instructions for Crystals in Adobe Acrobat format may be found here.

The I.C.L. Imaging Unit is also housed here.

Back to the Department of Chemistry home page.

BCA Autumn Meeting - Bristol, November 1997

References for the talk by D. J. Watkin entitled "Twinning. Don't Give Up - Yet" may be found here

Oxford Crystallography Users Group

This has recently been set up, and users within Oxford University can view the minutes of our first meeting here.