Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

No Subject

Dear colleagues

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:
    http://www.iucr.org/iucr-top/cif/rho/index.html

The canonical version of the dictionary is available from
    ftp://ftp.iucr.org/pub/cif_rho_1.0.dic

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


Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.