International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon
[International Tables Vol. G] contents
indexes
sample pages
purchase
CIF dictionaries

Describes CIF, the data exchange standard of crystallography. Provides: information for scientists who wish to record or use the results of a single-crystal or powder diffraction experiment; the data ontology necessary for designing interoperable computer applications; accompanying software including machine-readable CIF dictionaries, libraries and utility programs.

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.

DIFRAC

Description

DIFRAC converts single-crystal diffractometer output files as produced by manufacturers' software into a standardized instrument-independent form consisting of a clear, complete, well-documented record of the sample and the diffraction measurements performed upon it. Information not already available in the manufacturers' diffractometer files is obtained in an interactive question-and-answer session. Output is in CIF (Crystallographic Information File) format.

Distribution

Status

The software is written in a modular way. The original authors of DIFRAC provided modules for Enraf-Nonius CAD-4, Philips PW1100, Siemens P21, Stoe STADI4 single-crystal diffractometers and later a module for Rigaku-Denki RD5 by J.R. Hester was kindly made available.

Language and platform

The software is written in Fortran and should compile and run on any common operating system with a Fortran compiler. Code for users of the Xtal crystallographic software system is written in Ratmac, the mcro-enhanced rational Fortran dialect in which Xtal is distributed.

Documentation

Terms and conditions of use

Copyright in the software © the authors.
Authors: H. D. Flack, E. Blanc, D. Schwarzenbach and J. Hester

The software is distributed here under the standard terms and conditions of use applying to software associated with International Tables for Crystallography Volume G.

References

Flack, H. D., Blanc, E. & Schwarzenbach, D. (1992). DIFRAC, single-crystal diffractometer output-conversion software. J. Appl. Cryst. 25, 455-459. [details]