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IUCr 1993 Triennial Report - Commission on Crystallographic Data

Much of the work of the Commission during the period 1990-93 has been concerned with the onward development of the crystallographic information file (CIF) and of its applications. The CIF provides a simple extensible format for the interchange of crystallographic data between individuals, journals and databases and provides a convenient archival mechanism. The CIF was adopted as the IUCr standard at the Bordeaux Congress in 1990. The work summarized below has been coordinated through the Commission on Crystallographic Data and the IUCr Working Party on Crystallographic Information, but has involved active collaboration with other Commissions (principally Journals and Computing), the IUCr Editorial Office in Chester, England, individual crystallographic program developers and the crystallographic database producers. Specific activities in this area have been:

(1)The publication of the CIF Core Dictionary in Acta Cryst. (1991), A47, 655-685.

(2)The development of procedures for the use of CIF for the submission of machine-readable manuscripts to Acta Crystallographica. CIFs prepared by the Editorial Office from hard-copy submissions are also processed through data check and evaluation software and automated typesetting procedures. These processes are summarized in Acta Cryst. (1993), C49, 418-424. CIFs are forwarded to the appropriate database for inclusion in their files.

(3)Extensions of the CIF Dictionary to cover powder diffraction data and macromolecular structures are due for completion by the time of the Beijing Congress.

(4)Crystallographic software developers have, in many cases, already added CIF generators to their systems. Software for the manipulation of CIFs is at an advanced stage.

(5)Discussions with the Chemical Structure Association and other interested bodies have led to a proposed integration of the Standard Molecular Data File within the STAR/CIF concept.

(6)Members of the Commission have been involved in the technical planning of the next World Directory of Crystallographers. This will be derived from a database created using the STAR concepts described by S. R. Hall in J. Chem. Inf. Comput. Sci. (1991), 31, 326-333.

(7)An independent technical committee for the maintenance of CIF standards has been established to oversee future developments and to provide up-to-date information on CIF-related software.

The Commission has organized two joint Open Meetings with the Commission on Journals at the Bordeaux and Beijing Congresses. It has also represented the data activities of the IUCr at the CODATA International Congress in Beijing in October 1992. The Commission has kept in close touch with crystallographic database activities and is pleased to record considerable activity in database development and in the software systems associated with these databases. Some 200 000 crystal structures are now recorded in the four structural databases.

19 February 1993                                F. H. ALLEN, Chairman

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