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SIR97: a new tool for crystal structure determination and refinement

Journal of Applied Crystallography · 1999 · Vol. 32(1) · pp. 115–119

Angela Altomare✉(University of Bari Aldo Moro)M. C. Burla(University of Perugia)Mercedes Camalli(Istituto di Metodologie Chimiche)G. Cascarano(University of Bari Aldo Moro)Carmelo Giacovazzo(University of Bari Aldo Moro)Antonietta Guagliardi(University of Bari Aldo Moro)Anna Moliterni(University of Bari Aldo Moro)G. Polidori(University of Perugia)R. Spagna(Istituto di Metodologie Chimiche)

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Abstract

SIR 97 is the integration of two programs, SIR 92 and CAOS , the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures. Several new features have been introduced in SIR 97 with respect to the previous version, SIR 92: greater automatization, increased efficiency of the direct methods section, and a powerful graphics interface. The program also provides publication tables and CIF files.

X-ray Diffraction in Crystallography Crystallography and Radiation Phenomena Enzyme Structure and FunctionSection (typography)Computer scienceGraphicsDirect methodsInterface (matter)Computational scienceFourier transformCrystal (programming language)AlgorithmCrystallography

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SIR2002: the program