Table of contents

  1. Front Matter
    Pages i-xii
  2. Historical introduction

    1. S. R. Hall, B. McMahon
      Pages 2-10
  3. Concepts and specifications

    1. S. R. Hall, N. Spadaccini
      Pages 13-19
    2. S. R. Hall, J. D. Westbrook, N. Spadaccini, I. D. Brown, H. J. Bernstein, B. McMahon
      Pages 20-36
    3. H. J. Bernstein, A. P. Hammersley
      Pages 37-43
    4. F. H. Allen, J. M. Barnard, A. P. F. Cook, S. R. Hall
      Pages 44-52
    5. J. D. Westbrook, H. M. Berman, S. R. Hall
      Pages 61-70
  4. CIF data definition and classification

    1. S. R. Hall, P. M. D. Fitzgerald, B. McMahon
      Pages 92-116
    2. P. R. Mallinson, I. D. Brown
      Pages 141-143
    3. P. M. D. Fitzgerald, J. D. Westbrook, P. E. Bourne, B. McMahon, K. D. Watenpaugh, H. M. Berman
      Pages 144-198
    4. H. J. Bernstein
      Pages 199-205
    5. I. D. Brown
      Pages 206-208
  5. Data dictionaries

    1. S. R. Hall, F. H. Allen, I. D. Brown
      Pages 210-257
    2. B. H. Toby
      Pages 258-269
    3. P. R. Mallinson
      Pages 290-294
    4. P. M. D. Fitzgerald, J. D. Westbrook, P. E. Bourne, B. McMahon, K. D. Watenpaugh, H. M. Berman
      Pages 295-443
    5. A. P. Hammersley, H. J. Bernstein, J. D. Westbrook
      Pages 444-458
    6. I. D. Brown
      Pages 459-466
    7. F. H. Allen, J. M. Barnard, A. P. F. Cook, F. H. Allen
      Pages 467-470
    8. S. R. Hall
      Pages 471-472
    9. J. D. Westbrook, S. R. Hall
      Pages 473-478
  6. Applications

    1. N. Spadaccini, S. R. Hall, B. McMahon
      Pages 488-498
    2. B. McMahon
      Pages 499-525
    3. H. J. Bernstein, S. R. Hall
      Pages 526-538
    4. J. D. Westbrook, H. Yang, Z. Feng, H. M. Berman
      Pages 539-543
    5. P. J. Ellis, H. J. Bernstein
      Pages 544-556
    6. P. R. Strickland, M. A. Hoyland, B. McMahon
      Pages 557-569
  7. Back Matter
    Pages 571-594

About this book


Definition and Exchange of Crystallographic Data is the latest volume of International Tables for Crystallography, the world-renowned series of authoritative and definitive reference books from the International Union of Crystallography.

This volume describes the standard data exchange and archival file format (the Crystallographic Information File, or CIF) used throughout crystallography. It is an essential guide and reference for programmers writing crystallographic software and for data managers handling crystal-structure information. 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 provides the detailed data ontology necessary for data managers in other fields to design interoperable computer applications and databases.


KLTcatalog Powder diffraction crystal crystallography diffraction experiment

Editors and affiliations

  • S. R. Hall
    • 1
  • B. McMahon
    • 2
  1. 1.School of Biomedical and Chemical SciencesUniversity of Western AustraliaCrawley, PerthAustralia
  2. 2.International Union of CrystallographyChesterEngland

Bibliographic information

  • DOI
  • Copyright Information International Union of Crystallography 2005
  • Publisher Name Springer, Dordrecht
  • Print ISBN 978-1-4020-3138-0
  • Online ISBN 978-1-4020-4290-4
  • Series Online ISSN 1574-8707
  • Buy this book on publisher's site