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SIR 88 – a direct‐methods program for the automatic solution of crystal structures
Author(s) -
Burla M. C.,
Camalli M.,
Cascarano G.,
Giacovazzo C.,
Polidori G.,
Spagna R.,
Viterbo D.
Publication year - 1989
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/s0021889889004103
Subject(s) - crystal structure , symmetry (geometry) , computer science , computer program , phase (matter) , space (punctuation) , algorithm , crystallography , mathematics , geometry , physics , chemistry , programming language , quantum mechanics , operating system
SIR 88 is an integrated package of computer programs for the solution of crystal structures. The package is based on the estimation of one‐ and two‐phase structure seminvariants and three‐ and four‐phase structure invariants according to the theory of representations [Giacovazzo (1977). Acta Cryst. A 33 , 933–944; (1980). Acta Cryst. A 36 , 362–372]. The program works in all the space groups and in most cases it is able to provide the correct solution without user intervention. Some prior information like the availability of a partial structure or of pseudotranslational symmetry is easily exploited to obtain the structure solution.