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A computer program for the determination of the correct positions of misplaced molecules in crystal structures
Author(s) -
Kutschabsky L.,
Kretschmer R.G.
Publication year - 1984
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889884012000
Subject(s) - fortran , residual , computer program , molecule , position (finance) , figure of merit , crystallography , crystal (programming language) , crystal structure , phase (matter) , algorithm , computer science , chemistry , physics , optics , programming language , quantum mechanics , finance , economics
A program is described to determine the position of a correctly oriented but misplaced molecule with known or at least partially known stereochemistry. The program is written in Fortran IV and based on the combination of three methods: 1. Residual analysis. 2. Analysis of the packing. 3. Calculation of a figure of merit derived from the fulfilment of strong phase relationships based on triplets. By this program a unique determination of the translational parameters of the molecule was possible in most cases even for complex problems.