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International Tables for Crystallography

Volume G: Definition and Exchange of Crystallographic Data

Editors: S. R. Hall, Crystallography Centre, University of Western Australia, Nedlands 6009, Australia and
B. McMahon, International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England


Volume G will contain a complete specification of the crystallographic information exchange mechanism sponsored and supported by the IUCr. It will include the latest version of the CIF Core Dictionary (originally published in Acta Cryst. (1991), A47, 655-685), together with the new dictionaries for use in powder and macromolecular structure determination work. Full documentation on the file structure will be included, as well as extensive commentary on the definitions and the use of the file in data archival and publishing. Documentation of software libraries will be included for the use of software developers. An accompanying CD-ROM will contain the dictionaries in machine-readable form and a collection of libraries and utility programs.

Contents

PREFACE

S. R. Hall and B. McMahon

PART 1

CONCEPTS AND SPECIFICATIONS

S. R. Hall

1.1 SPECIFICATION OF THE STAR FILE
S. R. Hall and N. Spadaccini

1.2 SPECIFICATION OF THE STAR FILE DICTIONARY DEFINITION LANGUAGE (DDL1)
S. R. Hall and A. P. F. Cook

1.3 SPECIFICATION OF A HIERARCHICAL DICTIONARY DEFINITION LANGUAGE (DDL2)
J. Westbrook

1.4 SPECIFICATION OF THE CRYSTALLOGRAPHIC INFORMATION FILE
S. R. Hall and J. Westbrook

1.5 SPECIFICATION OF THE CRYSTALLOGRAPHIC BINARY FILE (imgCIF/CBF)
H. J. Bernstein and A. Hammersley

1.6 SPECIFICATION OF THE MOLECULAR INFORMATION FILE
F. H. Allen and S. R. Hall

PART 2

CIF DATA DEFINITION AND CLASSIFICATION

B. McMahon

2.1 GENERAL CONSIDERATIONS WHEN DEFINING A CIF DATA ITEM
B. McMahon

2.2 THE CLASSIFICATION OF CORE DATA
S. R. Hall and P. M. D. Fitzgerald

2.3 THE CLASSIFICATION OF POWDER DIFFRACTION DATA
B. H. Toby

2.4 THE CLASSIFICATION OF MODULATED AND COMPOSITE STRUCTURES DATA
G. Madariaga

2.5 THE CLASSIFICATION OF MACROMOLECULAR DATA
P. E. Bourne, H. M. Berman, B. McMahon, K. D. Watenpaugh, J. Westbrook and P. M. D. Fitzgerald

2.6 THE CLASSIFICATION OF IMAGE DATA
H. J. Bernstein

2.7 THE CLASSIFICATION OF SYMMETRY DATA
I. D. Brown

PART 3

DATA DICTIONARIES

I. D. Brown and P. M. D. Fitzgerald

3.1 DDL DICTIONARIES (DDL1 and DDL2)
J. Westbrook and S. R. Hall

3.2 CORE DICTIONARY (coreCIF)
S. R. Hall, F. H. Allen and I. D. Brown

3.3 POWDER DICTIONARY (pdCIF)
B. H. Toby

3.4 MODULATED AND COMPOSITE STRUCTURES DICTIONARY (msCIF)
G. Madariaga

3.5 MACROMOLECULAR DICTIONARY (mmCIF)
P. M. D. Fitzgerald, H. M. Berman, P. E. Bourne, B. McMahon, K. D. Watenpaugh and J. Westbrook

3.6 IMAGE DICTIONARY (imgCIF)
A. Hammersley, H. J. Bernstein and J. Westbrook

3.7 SYMMETRY DICTIONARY (symCIF)
I. D. Brown

3.8 MOLECULAR INFORMATION FILE DICTIONARY (MIF)
F. H. Allen, J. Barnard, A. P. F. Cook and S. R. Hall

PART 4

APPLICATIONS

P. E. Bourne and J. Westbrook

4.1 STAR FILE UTILITIES
N. Spadaccini

4.2 SYNTACTIC UTILITIES FOR CIF
B. McMahon

4.3 CIFTBX: FORTRAN TOOLS FOR MANIPULATING CIFS
H. J. Bernstein and S. R. Hall

4.4 CIFLIB: C APPLICATION PROGRAM INTERFACE
J. Westbrook

4.5 CBFlib: AN ANSI C LIBRARY FOR MANIPULATING IMAGE DATA
H. J. Bernstein and P. Ellis

4.6 CONVERSION UTILITIES
P. E. Bourne

4.7 PUBLICATION SUBMISSION USING A CIF
B. McMahon and P. R. Strickland

Status of Volume G: since the Volume was first commissioned, the initial dictionaries covering small-molecule single-crystal studies, powder diffraction experiments, and macromolecular structure determinations have been complemented by dictionaries covering the storage and interpretation of image plate data, and the refinement and interpretation of incommensurate modulated structures. A new dictionary has also been developed to clarify and extend the treatment of symmetry in the original core dictionary. These developments have contributed to a delay in producing the Volume, which is now expected to be published in year 2004.


Updated 10 December 2003.
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