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<i>SIR</i>88 – a direct-methods program for the automatic solution of crystal structures
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1989
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Crystal StructureEngineeringIntegrated PackageComputational ChemistryChemistryAutomatic SolutionSir 88Structure DeterminationStructure ElucidationMaterials ScienceCrystalline DefectsPhysicsCrystallographyCrystal Structure DesignStructural BiologyNatural SciencesCrystallographic GroupsDirect-methods ProgramCrystalsCrystal StructuresFour-phase Structure Invariants
SIR 88 is an integrated software suite for solving crystal structures, based on estimating structure seminvariants and invariants per representation theory. The program estimates one‑ and two‑phase structure seminvariants and three‑ and four‑phase invariants according to representation theory. It solves structures in all space groups, often without user intervention, and can exploit partial structures or pseudotranslational symmetry to aid solution. Acta Cryst.
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.