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Electron density (rhoCIF) dictionary

  • To: comcifs@iucr.org
  • Subject: Electron density (rhoCIF) dictionary
  • From: Brian McMahon <bm@iucr.org>
  • Date: Tue, 30 Sep 2003 10:38:25 +0100
Dear colleagues

I apologise for the late posting of this notice. I first tried to send it at
the beginning of September, but it looks as though it wasn't distributed
owing to a mailing error.

This does however allow me to test that the comcifs list has moved
successfully to a new list server system at the IUCr office. You should be
able to use the list exactly as before. Note, however, that the list name
has changed to comcifs@iucr.org (but mail to comcifs-l@iucr.org will still
be routed to the same destination). There is now a helpful web interface
to the IUCr lists service, allowing you easily to change options
such as receipt of digests, change of address etc. See
http://scripts.iucr.org/mailman/listinfo/comcifs if you are interested.


The electron density CIF dictionary (rhoCIF) version 1.0 has been posted.
The rhoCIF project has been directed since 2000 by Paul Mallinson of the
University of Glasgow under the aegis of the Commission on Charge, Spin
and Momentum Densities, following earlier work by Mark Spackman. The
current version of the dictionary presents data names used in the
atom-centred multipole expansion model of Stewart [(1973), J. Chem. Phys.
58, 1668] and Hansen & Coppens [(1978), Acta Cryst. A34, 909-921]. The
dictionary is suitable for recording the results of experimental
measurements and for representing a theoretical electron density fitted
with an appropriate model.


Further information is on the rhoCIF home page:

The canonical version of the dictionary is available from

This dictionary was approved by COMCIFS on 19 August 2003.

I congratulate Paul and co-workers on the production of this useful
addition to the stable of IUCr CIF dictionaries.

Brian McMahon
Coordinating Secretary, COMCIFS
Brian McMahon                                             tel: +44 1244 342878
Research and Development Officer                          fax: +44 1244 314888
International Union of Crystallography                  e-mail:  bm@iucr.ac.uk
5 Abbey Square, Chester CH1 2HU, England                         bm@iucr.org

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