International Tables for Crystallography


Small-molecule crystal structure publication using CIF
Peter R. Strickland, Michael A. Hoyland and Brian McMahon. International Tables for Crystallography (2026). Vol. G, ch. 6.1 [ doi:10.1107/97809553602060001030 ]

Abstract

The rationale for submitting a chemical structural 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 Section E and IUCrData are journals that routinely accept full papers in CIF format. IUCrData is considered as a case study. To submit a paper to such a journal, 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 structure-factor or other experimental data sets. A detailed list of the data-validation criteria used in the checkCIF procedure is included.


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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.