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

Authors:
  • MBM. C. Burla
    M. C. Burla
  • MCM. Camalli
    M. Camalli
  • GCG. Cascarano
    G. Cascarano
  • CGC. Giacovazzo
    C. Giacovazzo
  • GPG. Polidori
    G. Polidori
  • RSR. Spagna
    R. Spagna
  • DVD. Viterbo
    D. Viterbo
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Abstract
SIR88 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. A33, 933–944; (1980). Acta Cryst. A36, 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.