chem cryst
X-ray Crystallography
University of Oxford


chem cryst news

July 2010 >> CRYSTALS Version 14.11 is available as a beta-test.
Many small changes in Regularise Replace thanks to a CRYSTALS workshop in Toulouse organised by Carine Duhayon and Laure Vendier. Cif generator now properly includes esds on refined hydrogen bonds, has incrreased figure-fields for cell parameters, and appends constraint and restraint information as _iucr_ data items at end of cif. Improved scaling of difference Pattersons - see forthcoming paper by Flack, Sadki, Thompson etc. Absolute configuration routine (based on PLATON with Ton's permission) extended to provide more diagnostics and additional data to be re-input as absolute-structure strengthening restraints (see paper by Howard etc above). Error tracking for "USE" files has been improved.
Collaboration with Ernesto Mesto (Dipartimento Geomineralogico - Università degli Studi di Bari) uncovered over-sights in the original 1979 code, which lost contributions when a twin component fell onto a centring absence. Difference maps with twinned data now seem to reveal hydrogen atoms very reliably.


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Chem Cryst
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David Watkin

Dr David Watkin

Telephone: +44 (0) 1865 285019
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email: david.watkin@chem.ox.ac.uk
   

Professor Terry Willis

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email: bertram.willis AT chem.ox.ac.uk
Keith Waters

Keith Waters

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Fax: +44 (0) 1865 285021
email: keith.waters@chem.ox.ac.uk

 

Dr Amber Thompson

Telephone: +44 (0) 1865 285025
email: amber.thompson@chem.ox.ac.uk

Problems using and installing Crystals software should be reported to David Watkin.

Any problems obtaining the software using ftp should be directed to Keith Waters.

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Dr Richard Cooper

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