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The UK National Crystallography Service; its origins, methods and science

DOI: 10.1080/0889311X.2014.884565 DOI Help

Authors: Michael B. Hursthouse (University of Southampton) , Simon Coles (King Abdulaziz University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Crystallography Reviews , VOL 20 , PAGES 117 - 154

State: Published (Approved)
Published: February 2014

Abstract: This review charts the origins, founding, and continuous subsequent development of the UK National Crystallography Service (NCS) over a period spanning almost four decades. Particular attention is paid to personnel, instrumentation and systems development and funding regimes. From the start-up using standard, off-the-shelf, four-circle diffractometers, the review follows the strategy of the NCS in seeking to enhance both the methodology for data capture and data processing, and structure analysis and refinement, in support of a continuously growing demand by chemists for molecular and crystal structure characterization and interpretation. From instigating the transfer of computing policies from use of National or University centralized facilities to use of mini-mainframe computers, to desktop computers, via transputer-based processors, improvements in efficiency of computing were able to meet the improvements in rates of data capture. The latter process involved NCS-inspired development and use of short-wavelength X-ray area detectors, which has facilitated standard data capture processes per structure decreasing from days to minutes. More recently, the NCS has promoted high-flux sources, both by developing in-house systems and utilizing synchrotron radiation (Daresbury SRS and Diamond Light Source), as a means of tackling more and more demanding samples.

Journal Keywords: service crystallography; chemical crystallography; computing; X-ray sources; X-ray detectors; data management

Subject Areas: Chemistry

Technical Areas: Data acquisition