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Science 6 June 1969:
Vol. 164. no. 3884, pp. 1163 - 1164
DOI: 10.1126/science.164.3884.1163
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Articles

Automatic Determination of Crystal Structure

Quintin Johnson 1, Gordon S. Smith 1, and Eileen Kahara 1

1 Lawrence Radiation Laboratory, University of California, Livermore

Several crystallographic computer programs have been organized into one large automatic program for solving crystal structures. The emphasis of this organization has been to produce a noninteractive system, that is, to have all decisions made by the computer. Input data are the raw intensity data, cell constants, space group, chemical formula, and other miscellaneous items. The output is a stereo picture of the contents in a unit cell. The program, operating in a noninteractive mode, has successfully solved compounds of unknown structure; in addition, for a test compound of completely unknown composition, this program deduced the correct structure with an average error in bond distance of 0.05 angstrom and an average error in bond angle of 7°.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Crystallography of the Hexagonal Ferrites.
J. A. Kohn, D. W. Eckart, and C. F. Cook Jr. (1971)
Science 172, 519-525
   Abstract »    PDF »
The Revolution in Crystallography: Automation and computers have made x-ray structure determination a routine laboratory tool.
W. C. Hamilton (1970)
Science 169, 133-141
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