Journal of Applied Crystallography

Volume 37, Part 4 (August 2004)

cif applications


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J. Appl. Cryst. (2004). 37, 669-671    [ doi:10.1107/S0021889804009112 ]

CIF applications. XVI. CIF2CRY: for CIF input into the CRYSTALS program

R. I. Cooper, B. M. Foxman and L. Yang

Abstract: CIF2CRY is a program for converting structural data and reflection data contained in a CIF into instructions to be read by the CRYSTALS program [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487]. The program can be used, for example, to read in CIFs that are archived by crystallographic journals, allowing users to study and re-refine published structures. Multiple data blocks in one CIF can be converted into a continuous file of CRYSTALS instructions, including an instruction for running user-specified calculations after each structure has been input. The program uses the CIFtbx Fortran library.

Keywords: CIF; CRYSTALS; computer programs.

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