International Tables for Crystallography

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Small-molecule crystal structure publication using CIF
P. R. Strickland, M. A. Hoyland and B. McMahon. International Tables for Crystallography (2006). Vol. G, ch. 5.7, pp. 557-569  [ doi:10.1107/97809553602060000757 ]

Abstract

The rationale for submitting an article to a journal in CIF format is outlined. Most journals currently request a CIF as supplementary material, and minimum requirements must be established for the useful information content of the CIF. Acta Crystallographica Sections C and E are journals that accept full papers in CIF format, and are presented as a case study. To submit a paper to a journal that accepts full papers in CIF format, authors need to: generate the results of their structural studies in one or more CIFs; add content to match the journal's requirements for submission; merge multiple CIFs if several structures are described; validate the complete submission against the journal's published requirements (through a standalone program or via network services); format and preview the typeset representation of their paper; and submit their paper to the journal along with any graphics and the structure-factor files. Techniques for all these stages are discussed, with particular reference to Acta Crystallographica C and E, but emphasizing general principles that might be adopted by other journals. A brief description is given of the typesetting system used by Acta Crystallographica C and E (which generates format-rich but structurally poor [\hbox{\TeX}] files). There is some discussion of the relationship between CIF and the extensible markup language XML.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.