Further Information

FURTHER INFORMATION


The author may be contacted via email (gsheldr@ibm.gwdg.de) or fax (Germany [from the US 01149-, from the UK 01049- and from most other countries 0049-] -551-393373). He would be particularly interested to hear of any problems in the installation and use of the program and of any errors or lack of clarity in this instruction summary.

A satirical description of the SHELX programming philosophy may be found in Current Contents (Physical, Chemical and Earth Sciences), Vol. 29, Number 41 (1989) page 14. The task of writing this program was made considerably easier by the incorporation of many ideas and algorithms proposed by Durward Cruickshank, Howard Flack, Wayne Hendrickson, John Konnert, John Rollett, Dieter Schwarzenbach and David Watkin, that had already been tested by these authors in their own excellent programs. Ward Robinson proved invaluable in making the documentation comprehensible. My research group in Goettingen had no choice but to suffer the 'alpha-test', and ca. 100 colleagues at different institutions around the world provided invaluable feedback in the 'beta-' and 'gamma-tests'. Syd Hall was most helpful and persuasive in the implementation of CIF format. The IUCr kindly gave permission for scattering factors, absorption coefficients etc. from the new Volume C of International Tables to be used prior to publication, and should also have the final word of caution:

"Thoughtless use of established procedures in widely distributed software may be as harmful as the natural tendency of most people to prefer results in agreement with preconceived ideas", D. Schwarzenbach et al., "Report of the IUCr Subcommittee on Statistical Descriptors," Acta Cryst., A45 (1989) 63-75.

George Sheldrick


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