Crystallographic information files

Besides the MDL Molfile formal, other file formats are often used in chemistry SMILES has already been mentioned in Section 2.3.3. Another one, the PDB file format, is primarily used for storing 3D structure information on biological macromolecules such as proteins and polynucleotides (Tutorial, Section 2.9.7) [52, 53). GIF (Crystallographic Information File) [54, 55] is also a 3D structure information file format with more than three incompatible file versions and is used in crystallography. GIF should not be confused with the Chiron Interchange Formal, which is also extended with. cif. In spectroscopy, JCAMP is apphed as a spectroscopic exchange file format [56]. Here, two modifications can be... 

GIF. cif Crystallographic Information File format for 3D structure information on organic molecules umnv.iucr.org/iucr4op/cif/ 55... 

An alternative and much more flexible approach is represented hy the STAR file format [L48, 149, which can be used for building self-describing data files. Additionally, special dictionaries can be constructed, which specify more precisely the contents of the eorresponding data files. The two most widely used such dictionaries (and file formats) arc the CIF (Crystallographic Information File) file format [150] - the International Union of Crystallography s standard for representation of small molecules - and mmCIF [151], which is intended as a replacement for the PDB format for the representation of macromolecular structures,... 

Macromolecular Crystallographic Information File http //www.iiicr.org/ iucr-top/df/mmcif... 

P63] B. McMahon, CIFTEX. A Filter for Translating a Crystallographic Information File to a TeX File, International Union of Crystallography, 5 Abbey Square, Chester, UK,. 1992. p64] D. Knuth The TeXBook, Addison Wesley Longman, 1988. 

P66 P.E. Bourne, H.M. Berman, B. McMahon, K.D. Watenpaugh, J.D. Westbrook, P.M.D. Fitzgerald, Macromole-cular crystallographic information file, in Methods in Enzymology 1997, 277, 571-590. 

Hall SR, Allen FH, Brown ID (1991) The Crystallographic Information File (CIF) a new standard archive file for crystallography. Acta Cryst A 47 655-685... 

Supporting Information Available A crystallographic information file (CIF) for the compounds I-V is available free of charge via the Internet at http //pubs.acs.org. 

Supplemental information should also be reviewed and validated. Crystallographic information files (CIFs) in particular can be verified using the free Check-CIF utility, which is available from the International Union of Crystallography. 

A description of the Crystallographic Information File, CIF, is included in Appendix 13-2. 

Program for processing X-ray structures in the format of Crystallographic Information Files (CIF). CYCLOPS for dictionary validation. 

This is a Crystallographic Information File, which records all information in a standard format acceptable by the majority of crystallographic programs, and which is required by the majority of technical journals for publication of the structure determination results. 

When all the atoms of the target structure have been found and refined so that no movement/variation of any structural parameter occurs, the refinement programs will output a file which can be used for the analysis of the structure and deposition to databases, like Cambridge Crystallographic Data Centre. This file is called Crystallographic Information File, i.e. CIF file, and it has a specific and regulated format. 

The interface between the crystallographer and author of a scientific publication involving a crystal stmcture on one side and the reader of this publication as well as electronic databases on the other side is the Crystallographic Information File (also known as the. cif file) as introduced by the International Union of Crystallography (Hall etal. 1991). 

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