chem cryst
CRYSTALS Software
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.


This page is intended to provide a quick and easy way to report suspected errors or problems with the Crystals suite of software. If you need help using Crystals for a particular task, first have a flick through the manual, then try emailing David Watkin (david.watkin@chem.ox.ac.uk) to see if we can help.

It should also be noted from the conditions of use that:
Chemical Crystallography Laboratory, Oxford and the authors of CRYSTALS accept no responsibility for any limitations of the program and documentation or for any liabilities or claims arising from its use.
and also that:
Chemical Crystallography Laboratory, Oxford is under no obligation whatsoever to correct errors, nor to notify users of errors in CRYSTALS. Wherever practicable, such errors will be corrected or the users notified.

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