|
chem cryst 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. |
Chemical Crystallography Contact InformationPostal AddressChem CrystDepartment of Chemistry University of Oxford Chemistry Research Laboratory Mansfield Road Oxford OX1 3TA
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. Other peopleSearch for other individuals in the university.
[Home | Crystals | Research | Contact | Lectures | Links | Gallery | | CSD | Chemistry Dept | University of Oxford ] |
© Copyright Chemical Crystallography Laboratory, Oxford, 2010.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
This page last changed on Wednesday 5 December 2007.
The website was re-generated on Monday 20 December 2010.
Choose your nearest mirror for faster access:
[ Original
|
CCP14 UK Mirror
]
Authorised people, edit:
this file,
news,
tree,
template,
stylesheet.
Rebuild website.