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International Tables for Crystallography,Volume G:

Definition and exchange of crystallographic data

  • Reference work
  • © 2005

Overview

Editors:
  1. S. R. Hall

    1. School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, Australia

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    You can also search for this editor in PubMed   Google Scholar

  2. B. McMahon

    1. International Union of Crystallography, Chester, England

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    You can also search for this editor in PubMed   Google Scholar

Part of the book series: International Tables for Crystallography (IUCR, volume G)

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Table of contents (32 entries)

  1. Front Matter

    Pages i-xii
    Download chapter PDF

  2. Historical introduction

    1. Genesis of the Crystallographic Information File

      • S. R. Hall, B. McMahon
      Pages 2-10

  3. Concepts and specifications

    1. Specification of the STAR File

      • S. R. Hall, N. Spadaccini
      Pages 13-19

    2. Specification of the Crystallographic Information File (CIF)

      • S. R. Hall, J. D. Westbrook, N. Spadaccini, I. D. Brown, H. J. Bernstein, B. McMahon
      Pages 20-36

    3. Specification of the Crystallographic Binary File (CBF/imgCIF)

      • H. J. Bernstein, A. P. Hammersley
      Pages 37-43

    4. Specification of the Molecular Information File (MIF)

      • F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall
      Pages 44-52

    5. Specification of the core CIF dictionary definition language (DDL1)

      • S. R. Hall, A. P. F. Cook
      Pages 53-60

    6. Specification of a relational dictionary definition language (DDL2)

      • J. D. Westbrook, H. M. Berman, S. R. Hall
      Pages 61-70

  4. CIF data definition and classification

    1. General considerations when defining a CIF data item

      • B. McMahon
      Pages 73-91

    2. Classification and use of core data

      • S. R. Hall, P. M. D. Fitzgerald, B. McMahon
      Pages 92-116

    3. Classification and use of powder diffraction data

      • B. H. Toby
      Pages 117-130

    4. Classification and use of modulated and composite structures data

      • G. Madariaga
      Pages 131-140

    5. Classification and use of electron density data

      • P. R. Mallinson, I. D. Brown
      Pages 141-143

    6. Classification and use of macromolecular data

      • P. M. D. Fitzgerald, J. D. Westbrook, P. E. Bourne, B. McMahon, K. D. Watenpaugh, H. M. Berman
      Pages 144-198

    7. Classification and use of image data

      • H. J. Bernstein
      Pages 199-205

    8. Classification and use of symmetry data

      • I. D. Brown
      Pages 206-208

  5. Data dictionaries

    1. Core dictionary (coreCIF)

      • S. R. Hall, F. H. Allen, I. D. Brown
      Pages 210-257

    2. Powder dictionary (pdCIF)

      • B. H. Toby
      Pages 258-269

    3. Modulated and composite structures dictionary (msCIF)

      • G. Madariaga
      Pages 270-289

    4. Electron density dictionary (rhoCIF)

      • P. R. Mallinson
      Pages 290-294
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About this book

International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page).

International Tables for Crystallography Volume G, Definition and exchange of crystallographic data, describes the standard data exchange and archival file format (the Crystallographic Information File, or CIF) used throughout crystallography. It provides in-depth information vital for small-molecule, inorganic and macromolecular crystallographers, mineralogists, chemists, materials scientists, solid-state physicists and others who wish to record or use the results of a single-crystal or powder diffraction experiment. The volume also provides the detailed data ontology necessary for programmers and database managers to design interoperable computer applications. The accompanying CD-ROM contains the CIF dictionaries in machine-readable form and a collection of libraries andutility programs.

Editors and Affiliations

  • School of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, Australia

    S. R. Hall

  • International Union of Crystallography, Chester, England

    B. McMahon

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