SIR88 – a direct-methods program for the automatic solution of crystal structures

Abstract

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.

Keywords

Crystal structureSymmetry (geometry)Computer scienceComputer programPhase (matter)Space (punctuation)AlgorithmCrystallographyMathematicsGeometryPhysicsChemistryProgramming languageQuantum mechanics

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Publication Info

Year: 1989
Type: article
Volume: 22
Issue: 4
Pages: 389-393
Citations: 789
Access: Closed

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APA Style

                            
                                
                                    M. C. Burla, 
                                
                                    M. Camalli, 
                                
                                    G. Cascarano
                                
                                et al.
                            
                            (1989). 
                            <i>SIR</i>88 – a direct-methods program for the automatic solution of crystal structures. 
                            Journal of Applied Crystallography
                            , 22
                            (4)
                            , 389-393.
                            https://doi.org/10.1107/s0021889889004103
                        

Identifiers

DOI: 10.1107/s0021889889004103