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

International Tables for Crystallography (2006). Vol. G, ch. 1.1, pp. 2-10
doi: 10.1107/97809553602060000726

Chapter 1.1. Genesis of the Crystallographic Information File

S. R. Halla* and B. McMahonb

aSchool of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia, and bInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
Correspondence e-mail:  syd@crystal.uwa.edu.au

References

Allen, F. H. (2002). The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. B58, 380–388.
Anklesaria, F., McCahill, M., Lindner, P., Johnson, D., Torrey, D. & Alberti, B. (1993). The Internet gopher protocol (a distributed document search and retrieval protocol). RFC 1436. Network Working Group. http://www.ietf.org/rfc/rfc1436.txt .
ANSI/NISO (1995). Information retrieval (Z39.50): Application service definition and protocol specification. Z39.50-1995. http://lcweb.loc.gov/z3950/agency/1995doce.html .
Barnard, J. M. (1990). Draft specification for revised version of the Standard Molecular Data (SMD) format. J. Chem. Inf. Comput. Sci. 30, 81–96.
Berners-Lee, T. (1989). Information management: a proposal. Internal report. Geneva: CERN. http://www.w3.org/History/1989/proposal-msw.html .
Bernstein, F. C., Koetzle, T. F., Williams, G. J. B., Meyer, E. F. Jr, Brice, M. D., Rodgers, J. R., Kennard, O., Shimanouchi, T. & Tasumi, M. (1977). The Protein Data Bank: a computer-based archival file for macromolecular structures. J. Mol. Biol. 112, 535–542.
Bourne, P., Berman, H. M., McMahon, B., Watenpaugh, K. D., Westbrook, J. D. & Fitzgerald, P. M. D. (1997). Macromolecular Crystallographic Information File. Methods Enzymol. 277, 571–590.
Brown, I. D. (1988). Standard Crystallographic File Structure-87. Acta Cryst. A44, 232.
Busing, W. R., Martin, K. O. & Levy, H. A. (1962). ORFLS. Report ORNL-TM-305. Oak Ridge National Laboratory, Tennessee, USA.
Chapuis, G., Farkas-Jahnke, M., Pérez-Mato, J. M., Senechal, M., Steurer, W., Janot, C., Pandey, D. & Yamamoto, A. (1997). Checklist for the description of incommensurate modulated crystal structures. Report of the International Union of Crystallography Commission on Aperiodic Crystals. Acta Cryst. A53, 95–100.
Fitzgerald, P. M. D., Berman, H., Bourne, P., McMahon, B., Watenpaugh, K. & Westbrook, J. (1996). The mmCIF dictionary: community review and final approval. Acta Cryst. A52 (Suppl.), C575.
Freer, S. T. & Stewart, J. (1979). Computer programming for protein crystallographic applications, University of California at San Diego, 28–29 November 1978. J. Appl. Cryst. 12, 426–427.
Greer, D. S. (2000). Macromolecular structure RFP response, revised submission. http://openmms.sdsc.edu/OpenMMS-1.5.1_Std/openmms/docs/specs/lifesci_00–11-01.pdf .
Hall, S. R. (1991). The STAR file: a new format for electronic data transfer and archiving. J. Chem. Inf. Comput. Sci. 31, 326–333.
Hall, S. R., Allen, F. H. & Brown, I. D. (1991). The Crystallographic Information File (CIF): a new standard archive file for crystallography. Acta Cryst. A47, 655–685.
Hall, S. R. & Cook, A. P. F. (1995). STAR dictionary definition language: initial specification. J. Chem. Inf. Comput. Sci. 35, 819–825.
Hall, S. R. & Spadaccini, N. (1994). The STAR File: detailed specifications. J. Chem. Inf. Comput. Sci. 34, 505–508.
International Tables for Crystallography (2005). Volume A, Space-group symmetry, edited by Th. Hahn. Heidelberg: Springer.
ISO (1986). ISO 8879. Information processing – Text and office systems – Standard Generalized Markup Language (SGML). Geneva: International Organization for Standardization.
ISO (2002). ISO/IEC 8824–1. Abstract Syntax Notation One (ASN.1). Specification of basic notation. Geneva: International Organization for Standardization.
Kahle, B. (1991). An information system for corporate users: wide area information servers. Thinking Machines technical report TMC-199. See also Online, 15, 56–60.
McDonald, R. S. & Wilks, P. A. (1988). JCAMP-DX: a standard form for exchange of infrared spectra in computer readable form. Appl. Spectrosc. 42, 151–162.
Murray-Rust, P. & Rzepa, H. S. (1999). Chemical markup language and XML. Part I. Basic principles. J. Chem. Inf. Comput. Sci. 39, 928–942.
Murray-Rust, P. & Rzepa, H. S. (2001). Chemical markup, XML and the world-wide web. Part II: Information objects and the CMLDOM. J. Chem. Inf. Comput. Sci. 41, 1113–1123.
Spadaccini, N., Hall, S. R. & Castleden, I. R. (2000). Relational expressions in STAR File dictionaries. J. Chem. Inf. Comput. Sci. 40, 1289–1301.
Stewart, J. (1963). XRAY63 Crystal Structure Calculations System. Report TR-64–6 (NSG-398). Computer Science Center, University of Maryland, USA, and Research Computer Center, University of Washington, USA.
Ulrich, E. L. et al. (1998). XVIIth Intl Conf. Magn. Res. Biol. Systems. Tokyo, Japan.
W3C (2001). Extensible Markup Language (XML). http://www.w3c.org/XML/ .