Chapter

Chapter 5.7 Small-molecule crystal structure publication using CIF

Definition and exchange of crystallographic data

First Online Edition (2006)

Part 5. Applications

  1. P. R. Strickland,
  2. M. A. Hoyland,
  3. B. McMahon

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000757

International Tables for Crystallography

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.

Author Information

  1. International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England

Publication History

  1. Published Online: 1 JAN 2006

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 TeX files). There is some discussion of the relationship between CIF and the extensible markup language XML.

Keywords:

  • Acta Crystallographica;
  • checkcif;
  • CIF;
  • XML;
  • SGML;
  • CML;
  • Crystallographic Information File;
  • computer programs;
  • data validation tests;
  • publishing;
  • validation;
  • supplementary data