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cif read/write

  • Subject: cif read/write
  • From: a.l.spek@xxxxxxxxxx (a.l.spek)
  • Date: Wed, 3 May 2000 17:37:10 +0100 (BST)
I communicate here my experience with CIF read/write as implemented
in PLATON (for more info see signature below).

PLATON reads/writes single crystal CIF files. In doing so, it doesn't
depend on external dictionary files.
PLATON doesn't invent new datanames but makes attempts to be able
to read files generated by major software packages (SHELXL, CRYSTALS
In so doing, a lot of small variations from the standard are still
'readable' through internal recovery procedures.
In particular authors of Acta Cryst C papers appear to be very
inventive in introducing interesting variations.
In my current approach it is required that cell dimensions and 
symmetry preceed the coordinate and uij data. The only exceptions
seems to be CIF's generated by TEXSAN.   

Ton Spek

# Dr. A.L.Spek, Laboratory of Crystal and Structural Chemistry             #
# Bijvoet Center for Biomolecular Research, Utrecht University.            #
# (Kruytgebouw, room N801), Padualaan 8, 3584 CH Utrecht, The Netherlands. #
# E-mail: a.l.spek@chem.uu.nl       http://www.cryst.chem.uu.nl/           #
#                                   http://www.cryst.chem.uu.nl/platon/    #
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