IUCr 1997 Report - Committee for the Maintenance of the Crystallographic Information File Standards (COMCIFS)

Since its founding, COMCIFS has been working to bring three dictionaries to approval. Even before the founding of COMCIFS, Acta Crystallographica Section C had committed itself to the use of CIFs for the submission of papers describing crystal structure determinations and in recent years all papers have been submitted as electronic CIFs. As a result of this experience, a number of changes were required to the core dictionary. These were approved on 12 November 1996 as version 2.0 of the core dictionary (coreCIF.dic 2.0). This was followed by the approval of the first versions of the macromolecular dictionary (mmCIF.dic 1.0) on 8 June 1997 and the powder dictionary (pdCIF.dic 1.0) on 9 July 1997. The International Centre for Diffraction Data is committed to using pdCIF for the Powder Data File, and both the Protein Databank and the Nucleic Acid Databank are committed to using mmCIF. Modifications are being proposed to these approved CIF dictionaries and we expect new versions to appear in the next year or two. In addition, work is in progress for dictionaries covering area detectors (raising problems of how to store large arrays of primary data), electron densities, modulated structures, symmetry and diffuse scattering. Technical discussions are under way on how best to represent images, how to combine binary data with CIFs and how to link different CIF dictionaries.

Current dictionaries and drafts of dictionaries under development are available on the IUCr web pages, and all approved dictionaries will appear in hard copy in Volume G of International Tables for Crystallography.

The membership of this Committee follows. Full members: I. D. Brown (Canada; Chair), S. R. Hall (Australia), P. R. Edgington (UK), P. M. D. Fitzgerald (USA), B. H. Toby (USA), G. Madariaga (Spain), M. Spackman (Australia), B. McMahon (IUCr R&D Officer). Consultants: A. Authier (France; Commission on Crystallographic Nomenclature), G. M. Sheldrick (Germany), P. Murray-Rust (UK), P. E. Bourne (USA), E. Ulrich (USA; NMR Databank), O. Ritter (USA; Protein Data Bank), H. Berman (USA; Committee on Crystallographic Databases). In addition, there are a number of people who have requested to receive the mailings of COMCIFS. We consider these as auditors and welcome any comments they have on the business of the Committee.

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