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- Title
Generation of Crystal Structures of Heteromolecular Compounds by the Method of Discrete Modeling of Packings.
- Authors
Maleev, A. V.; Zhitkov, I. K.; Rau, V. G.
- Abstract
Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds—four organic salts (with one or two spherical anions) and one solvate—are represented. © 2005 Pleiades Publishing, Inc.
- Subjects
CRYSTALS; MOLECULES; OPTICAL diffraction; ANIONS; IONS; CRYSTALLOGRAPHY
- Publication
Crystallography Reports, 2005, Vol 50, Issue 5, p727
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/1.2049388