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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 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.
List of contents
Part 1. Historical Introduction: Genesis of the Crystallographic Information File.
Part 2. Concepts And Specifications: Specification of the STAR File. Specification of the Crystallographic Information File. Specification of the Crystallographic Binary File (CBF/imgCIF). Specification of the Molecular Information File. Specification of the core CIF dictionary definition language (DDL1). Specification of a relational dictionary definition language (DDL2).
Part 3. CIF Data Definition And Classification: General considerations when defining a CIF data item. Classification and use of core data. Classification and use of powder diffraction data. Classification and use of modulated and composite structures data. Classification and use of electron density data. Classification and use of macromolecular data. Classification and use of image data. Classification and use of symmetry data.
Part 4. Data Dictionaries. Core dictionary. Powder dictionary. Modulated and composite structures dictionary. Electron density dictionary. Macromolecular dictionary.Image dictionary. Symmetry dictionary.Molecular Information File dictionary. Molecular Information File dictionary. DDL2 dictionary.
Part 5. Applications: General considerations in programming CIF applications. STAR File utilities. Syntactic utilities for CIF: CIFtbx: Fortran tools for manipulating CIFs. The use OF mmCIF architecture for PDB data management. CBFlib: an ANSI C library for manipulating image data. Small-molecule crystal structure publication using CIF.
Subject index. Index of data names.
