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Open Access research that is better understanding work in the global economy...

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Better understanding the nature of work and labour within the globalised political economy is a focus of the 'Work, Labour & Globalisation Research Group'. This involves researching the effects of new forms of labour, its transnational character and the gendered aspects of contemporary migration. A Scottish perspective is provided by the Scottish Centre for Employment Research (SCER). But the research specialisms of the Department of Work, Employment & Organisation go beyond this to also include front-line service work, leadership, the implications of new technologies at work, regulation of employment relations and workplace innovation.

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Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges

Florence, A.J. and Shankland, N. and Shankland, K. and David, W.I.F. and Pidcock, E. and Xu, X. and Johnston, A. and Kennedy, A.R. and Cox, P.J. and Evans, J.S.O. and Steele, G. and Cosgrove, S.D. and Frampton, C.S. (2005) Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges. Journal of Applied Crystallography, 38 (2). pp. 249-259. ISSN 0021-8898

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Abstract

The crystal structures of 35 molecular compounds have been redetermined from laboratory monochromatic capillary transmission X-ray powder diffraction data using the simulated-annealing approach embodied within the DASH structure solution package. The compounds represent industrially relevant areas (pharmaceuticals; metal coordination compounds; nonlinear optical materials; dyes) in which the research groups in this multi-centre study are active. The molecules were specifically selected to form a series within which the degree of structural complexity (i.e. degrees of freedom in the global optimization) increased systematically, the degrees of freedom increasing with increasing number of optimizable torsion angles in the structural model and with the inclusion of positional disorder or multiple fragments (counterions; crystallization solvent; Z' > 1). At the lower end of the complexity scale, the structure was solved with excellent reproducibility and high accuracy. At the opposite end of the scale, the more complex search space offered a significant challenge to the global optimization procedure and it was demonstrated that the inclusion of modal torsional constraints, derived from the Cambridge Structural Database, offered significant benefits in terms of increasing the frequency of successful structure solution by restricting the magnitude of the search space in the global optimization.