Volume G 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 software includes the CIF dictionaries in machine-readable form and a collection of libraries and utility programs.
This volume is an essential guide and reference for programmers of crystallographic software, data managers handling crystal-structure information and practising crystallographers who need to use CIF.
Volume G has been reviewed by R. Goddard [Acta Cryst. (2006). A62, 463-464], A. Blake (Crystallography News, No. 97, June 2006, pp. 8-9), J. M. Goodman (Chemical Informatics Letters, 13, July 2006) and D. J. Watkin (IUCr Newsletter, Volume 14, No. 3, 2006, p. 4).
Author(s): S. R. Hall, B. McMahon (Eds.)
Series: IUCr Series. International Tables of Crystallography
Edition: 1
Publisher: Wiley
Year: 2010
Language: English
Commentary: Corrected reprint of the first edition, November 2010
Pages: 594
Tags: crystallography
Contributing authors
Contents
Preface
1.1. Genesis of the Crystallographic Information File
2.1. Specification of the STAR File
2.2. Specification of the Crystallographic Information File (CIF)
2.3. Specification of the Crystallographic Binary File (CBF/imgCIF)
2.4. Specification of the Molecular Information File (MIF)
2.5. Specification of the core CIF dictionary definition language (DDL1)
2.6. Specification of a relational dictionary definition language (DDL2)
3.1. General considerations when defining a CIF data item
3.2. Classification and use of core data
3.3. Classification and use of powder diffraction data
3.4. Classification and use of modulated and composite structures data
3.5. Classification and use of electron density data
3.6. Classification and use of macromolecular data
3.7. Classification and use of image data
3.8. Classification and use of symmetry data
4.1. Core dictionary (coreCIF)
4.2. Powder dictionary (pdCIF)
4.3. Modulated and composite structures dictionary (msCIF)
4.4. Electron density dictionary (rhoCIF)
4.5. Macromolecular dictionary (mmCIF)
4.6. Image dictionary (imgCIF)
4.7. Symmetry dictionary (symCIF)
4.8. Molecular Information File dictionary (MIF)
4.9. DDL1 dictionary
4.10. DDL2 dictionary
5.1. General considerations in programming CIF applications
5.2. STAR File utilities
5.3. Syntactic utilities for CIF
5.4. CIFtbx: Fortran tools for manipulating CIFs
5.5. The use of mmCIF architecture for PDB data management
5.6. CBFlib: an ANSI C library for manipulating image data
5.7. Small-molecule crystal structure publication using CIF
Subject index
Index of categories and data names
