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Persistent URL http://purl.org/net/epubs/work/23873
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Record Id 23873
Title Experimental and theoretical aspects of ab initio structure determination using powder diffraction techniques
Abstract Neutron powder diffraction has, over the past two decades, developed into a powerful technique for the refinement of moderately complex crystal structures. The advent of a new generation of ultra-high resolution X-ray and neutron powder diffractometers, however, not only permits the refinement of more complex materials but also opens up new areas of research. Perhaps the most exciting development in powder diffraction techniques associated with high resolution is the ab initio determination of crystal structures. This has until recently been possible, in a routine way, only by single crystal studies. The compression of three dimensions of diffraction data to the one dimension of a powder diffraction pattern leads to an unavoidable loss of information. For many, but not all, crystal symmetries high resolution minimises this loss thus allowing the intensities of a sufficient number of resolved Bragg reflections from moderately complex materials to be extracted for use in structure solution by direct methods of phase determination and by Patterson methods. Recent structure determination using the high resolution powder diffractometer, HRPD, at ISIS will be presented. The inherent limitations resulting from crystal and instrumental resolution are discussed along with maximum entropy techniques that seek to optimise the information content of a powder diffraction pattern.
Organisation ISIS , SERC
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Language English (EN)
Type Details URI(s) Local file(s) Year
Report RAL Technical Reports RAL-87-061. SERC, 1987. RAL-87-061.pdf 1987