Automatic Determination of Crystal Structure

Science  06 Jun 1969:
Vol. 164, Issue 3884, pp. 1163-1164
DOI: 10.1126/science.164.3884.1163


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°.