Cristallographie

DIFRAC Single-Crystal Diffractometer Output-Conversion

General Information

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. 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. Output is in CIF (Crystallographic Information File) format.

Reference

DIFRAC, single-crystal diffractometer output-conversion software by H.D. Flack, E. Blanc and D. Schwarzenbach (1992), J. Appl. Cryst. 25, 455-459. Contact Howard Flack

WWW distribution

• General files - you need all of these
  • address.lst - specimen address list
  • ancill.mat - documentation
  • common.for - COMMON block
  • gn.for - general module
  • cf.for - CIF output module
  • cif_rawxtal.dic - Highest-level CIF dictionary defining data names used by DIFRAC
• Diffractometer modules - take the files for which you have hardware
  • c4v4.for - Enraf-Nonius CAD-4 version 4
  • c4v5.for - Enraf-Nonius CAD-4 version 5
  • niv411.for - Syntex/Nicolet/Siemens version 4.11
  • pw.for - Philips PW100
  • st.for - Stoe STADI-4
  • rd5.for - Rigaku-Denki RD5 [Hester's current version]
• Code for xtal3.2 users
  • xtal32.cf.r Modified version of the CIFIO programme
  • xtal32.cifmap Modified verison of the cifmap file to use with CIFIO

Distribution by anonymous ftp