Chapter 5.7 Small-molecule crystal structure publication using CIF
Definition and exchange of crystallographic data
First Online Edition (2006)
Part 5. Applications
Published Online: 1 JAN 2006
© International Union of Crystallography 2006
International Tables for Crystallography
How to Cite
Strickland, P. R., Hoyland, M. A. and McMahon, B. 2006. Small-molecule crystal structure publication using CIF. International Tables for Crystallography. G:5:5.7:557–569.
- Published Online: 1 JAN 2006
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 TeX files). There is some discussion of the relationship between CIF and the extensible markup language XML.
- Acta Crystallographica;
- Crystallographic Information File;
- computer programs;
- data validation tests;
- supplementary data