chem cryst
X-ray Crystallography
University of Oxford

Research & Facilities

David Watkin oversees a group currently consisting of two emeritus professors, two post doctoral researchers, two D.Phils, and two Part II students.
Members of other groups are encouraged to do their own structural analyses, and space, computers and expert advice are available for them in the laboratory. There are currently eighteen crystallographer/chemists authorised to use the X-ray diffraction equipment.

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 crystllography, and then shown in detail how to use the equipment. Each student has their own modern PC for processing the diffraction data, accessing databases, performing statistical tests and for developing crystallographic software.

New Software

The Chemical Crystallography Laboratory in Oxford and Judith Howard's laboratory in Durham have been awarded a substantial EPSRC grant to develop a totally new program system for small molecule crystallography. This will be written in modern programming languages, and aim to incorporate the best features from
CRYSTALS
GSAS
Jana
PLATON
SHELXL
XD
XP

plus organisational features found in high-level systems such as:
MaXus
System-S
WinGX

In addition to providing excellent crystallographic facilities, it is intended that the code will be well structures and well documented so that other groups can eventually contribute codes, leading to a system which is open and diverse.

As with X-Ray and later with Xtal, we aim to offer users a rich wealth of tools and alternative procedures so that their research is not circumscribed by prescriptive restrictions.

CRYSTALS Development

Because of our involvement in the major project to develop new software, the development of CRYSTALS is now being cut back to maintenance and minor enhancements in response to users requests. Our software, CRYSTALS 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.