chem cryst
X-ray Crystallography
University of Oxford


chem cryst news

June 09 >> CRYSTALS Version 12.87d is available as a beta-test.
Amber Thompson has written a brief Guide to help new users migrate from SHELX to CRYSTALS. This can be found on the HELP menu.


University of Oxford Chemical Crystallography Laboratory

Ellipsoid plot of a molecule in Cameron

The Chemical Crystallography Laboratory is located in the basement of the new Chemistry Research Lab on the corner of South Parks Road and Mansfield Road. The laboratory contains state of the art crystallographic diffraction equipment, laboratory space for sample preparation, office space for computational and theoretical work.

The Structure Analysis Service is run by Amber Thompson, who has recently joined us from Judith Howards lab in Durham. Members of other groups within Chemistry are encouraged to do their own structural analyses, and space, computers and patient tuition are available for them in the laboratory.
David Watkin's group currently consists of two Post Docs (James Heastier & Mustapha Sadki) and an emeritus professor (Terry Willis).

The Chemical Crystallography Laboratory has a long history of involvement in software development. Our software, CRYSTALS (for single crystal X-ray structure refinement and analysis) is used world wide, and is available free of charge to not-for-profit users.
The internal data-structure of CRYSTALS has now (after 30 years) reached its limits, so that major developments to the program have become increasingly difficult. Non the less, minor enhancements and bug-fixes are possible, so that the program could be maintained until Age Concern comes on-line.
We are now engaged in a project to transfer the knowledge encoded in CRYSTALS (and other programs) into a modern software setting - the Age Concern project - in collaboration with Durham.



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