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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. |
CRYSTALS WorkshopsWe ran a workshop on twinning and the CRYSTALS software on the first day (6th August 2002) of the XIXth International Union of Crystallography Congress and General Assembly in Geneva, Switzerland. Outline of program
During the workshop particpants were able to try CRYSTALS out on some sets of crystal structure data, including twinned examples. Figure 2: Overview of the user interface of
the forthcoming release [Download | Copyright | News and Fixes | Bug Report | Mailing list | Documentation | Wiki | Tutorial | Workshops | Screenshots | Obsolete ] |
© Copyright Chemical Crystallography Laboratory, Oxford, 2010.
Comments or queries to David Watkin -
david.watkin@chem.ox.ac.uk Telephone +44 1865 285019.
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