CDS email message - CDS/17/04/13/a

Sent 17 Apr 2013

CrystalWorks - STFC domain

This broadcast email message is intended for users of the STFC
Chemical Database Service operated by Daresbury. It is of relevance to
those who have access to the network within the STFC domain.

We plan to have the latest data from the Cambridge Crystallographic
Database availble via CrystalWorks quite soon. Unfortunately it is
likely we will have to withdraw access to the CrystMet database
shortly. It is hoped that CrystMet will be restored in the future when
arrangements for a new STFC site licence are completed.

You may be aware that CrystalWorks now incorporates the powder
diffraction generation software present in the ICSD-WWW system. The
existence of this generator in CrystalWorks has now been made more

The previous fudge whereby it was accessed as one of the many file
format option is no longer needed. There is now a big pink button
labelled "Select Powder Diffraction Generator"! The old "Coordinates
download" sub-menu has been renamed as "Coordinates and Generators" to
reflect this change.

Also note that "DISTXR" output is now the first in the list of format
outputs. There have also been changes. The crystal space group symbol
(Hermann-Mauguin) and number are now given. The point group
(Schoenflies) is given for each unique atom position.

We also expect to have a Crystal Radial Distribution Calculator added
to CrystalWorks quite soon. This will be based on the CRAD program
which was made available as command line program on the old CDS
system. CRAD was of particular value to the EXAFS and other

Are we are at the point with CrystalWorks where CrystalWeb and
ICSD-WWW need no longer be made available?

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