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

Abstract

The UK National Crystallography Service (NCS) 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 helped enable structural science in the UK to flourish. The Southampton rotating anode is equipped with the world's first focusing optics for molybdenum radiation provides the brightest available laboratory source dedicated to small molecule crystallography. Coupled with the latest APEX2 CCD technology and data processing software, this enables us to examine exceptionally small crystals (down to ca 10?m minimum 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 (80 - 500K) and multiple collections to elucidate phase transitions and structure-property relationships. For those samples that are too small or weakly diffracting for the Southampton equipment, a follow-on service is provided at the Daresbury SRS. Periodic allocations on stations 9.8 (or occasionally 16.2) permit regular investigations of these Southampton-screened samples. This arrangement ensures that only the most challenging and appropriate samples are taken to the SRS and provides rapid access to these oversubscribed world-leading facilities. Transfer to Diamond is planned for 2008. The experience and expertise of the NCS 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). This provides insights into the handling of difficult samples and datasets, both in the home laboratory and at the synchrotron. With a throughput in excess of 1200 samples per annum the NCS has developed e-Science techniques for management of the Service and its data. This approach includes the provision of web-based application, submission, sample tracking and data download facilities for users. To cope with the increased output of structural data an innovative data-dissemination mechanism has been developed as an alternative to the conventional data publication process, creating a higher profile for data collected by the Service.

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Identifiers

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

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

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