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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.


BCA 2004, UMIST, Manchester, UK

April 6th - 8th 2004

The BCA Spring Meeting 2004 took place in the Renold Building, part of the UMIST Manchester conference centre (at least that's what it is called out of term time). Chemical Crystallography Laboratory in Oxford was represented by:
Dr David Watkin, Dr Richard Cooper, Anna Collins and Stefan Pantos.

Anna's poster: Comparing Structures with Z'=2 using CRYSTALS. Anna Collins and poster
Stefan's poster: A New Application for the Determination of Space Groups. Stefan Pantos and poster
Richard Cooper and a poster A poster with Richard's name on it: Leverage Analysis and the Influence of Individual Reflections on Parameter Estimates (presented by Simon Parsons).


[Historical | Bowling | ECM 19 | IUCr 18 | ECM 20 | Durham | BCA 2004 | Didcot ]

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