The EPSRC National Crystallography Service: a valuable extension of your home laboratory

Abstract

The UK National Crystallography Service is an amalgamation of resources at two centres; Southampton Chemical Crystallography Group and Daresbury SRS (Newcastle component). This service provides state of the art facilities and expertise in the technique of small-molecule crystal structure determination and is available to all UK academics eligible to apply to the EPSRC Chemistry programme. Throughout its 25 year existence the service has pioneered development of the technique and provided innovations that have enabled structural science in the UK to flourish. A rotating anode equipped with the world's first focusing optics for molybdenum radiation provides the brightest available laboratory source, dedicated to small-unit-cell structure determinations. Coupled with the latest CCD technology and data processing software, this enables us to examine exceptionally small crystals (ca 10?m min dimensions) and deconvolute twinned or incommensurate datasets. This technology also enables us to derive structures originating from the most demanding areas of chemistry, such as supramolecular, nanomaterials and biological chemistry. In addition, high-throughput techniques have been adopted to aid the development of crystal structure prediction. Continuation funding until late 2009 has ensured that we will continue to provide these facilities for some time to come. The Service offers 'data collection only' or 'full structure determination' opportunities and specialises in handling extremely demanding samples and datasets. It also offers specialist experiments, such as charge density determinations, high- and variable-temperature data collections and multiple collections to elucidate phase transitions and structure-property relationships. For those samples that are too small or weakly diffracting to provide suitable data at the Southampton site a follow-on service is provided at the Daresbury SRS. Periodic beam-time allocations on either station 9.8 or 16.2 (ca. 10 per annum) permit regular investigations of these Southampton screened samples. This arrangement ensures that only the most challenging and suitable samples are run at the SRS and provides the shortest possible timescale for access to these oversubscribed world-leading facilities. The experience and expertise of the National Service staff is passed on to UK postgraduate and postdoctoral workers at our biennial Advanced Skills Workshop (held in alternate years to the Durham BCA School) and provides insights into the handling of difficult samples, both in the home laboratory and at the synchrotron. With a throughput in excess of 1200 samples per annum the service has developed e-Science techniques for management of the service and its data. This approach will see the provision of web-based application, submission, sample tracking and data download facilities for users. To cope with this increased output of structural data an innovative data-dissemination mechanism has been developed, as an alternative to the conventional data publication process, which creates a higher profile for data collected by the service.

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Identifiers

ORCID for S.J. Coles: orcid.org/0000-0001-8414-9272

ORCID for P.N. Horton: orcid.org/0000-0001-8886-2016

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