Core dictionary (coreCIF)

Hall, Sydney R.; Allen, Frank H.; Brown, I. David; Toby, Brian H.; Hester, James R.; Vaitkus, Antanas; Rowles, Matthew R.; Bollinger, John C.; Rainer, Daniel N.; McMahon, Brian

doi:10.1107/97809553602060001011

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International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)

Sydney R. Hall^a, Frank H. Allen^b, I. David Brown^c, Brian H. Toby^d, James R. Hester^e, Antanas Vaitkus^f, Matthew R. Rowles^g, John C. Bollinger^h, Daniel N. Rainerⁱ and Brian McMahon^j

^aSchool of Molecular Sciences, The University of Western Australia (M310), 35 Stirling Highway, 6009 Perth, Australia, ^bCambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK, ^cBrockhouse Institute for Materials Research, McMaster University, Hamilton, Ontario, Canada L8S 4M1, ^dArgonne National Laboratory, 9700 S. Cass Avenue, 401/B4192, Lemont, IL 60439, USA, ^eAustralian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, Australia, ^fSector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, LT-10257, Vilnius, Lithuania, ^g Microanalysis Australia, 5 Alvan Street, Mount Lawley, WA 6050, Australia, ^hSaint Jude Children's Research Hospital, Department of Structural Biology, 262 Danny Thomas Place, Memphis, Tennessee 38105, USA, ⁱUniversity of Southampton, University Road, Southampton SO17 1BJ, UK, and ^jInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, UK.

This is version 3.3.0 of the core CIF dictionary (coreCIF). A commentary on the use of this dictionary may be found in Chapter 3.2. The data names defined here are central to the description and reporting of any crystal-structure determination, and this dictionary collects the natural set of descriptors for small-unit-cell structures (typically inorganic or small-molecule organic or metal-organic compounds) determined in single-crystal experiments.

Keywords: crystallography; CIF; CIF dictionaries; Crystallographic Information Framework; coreCIF; core Crystallographic Information Framework; data names; data categories; DDLm.

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The core CIF dictionary defines data items that are common to all domains of crystallographic studies. These definitions are mostly used within the Crystallographic Information Framework (CIF).

This chapter provides a list of all the definitions in version 3.3.0 of the core dictionary with their most important attributes. Apart from CIF_CORE_HEAD, categories (indicated by capital letters) are listed alphabetically, each followed by their contained data names in alphabetical order. Categories with no following data names are containers in a hierarchical ordering.

Chapter 4.2 Core dictionary (coreCIF)

Core dictionary version 3.3.0 definitions