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Crystal Structure RefinementA Crystallographer's Guide to SHELXL$
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Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

Print publication date: 2006

Print ISBN-13: 9780198570769

Published to Oxford Scholarship Online: September 2010

DOI: 10.1093/acprof:oso/9780198570769.001.0001

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General remarks

General remarks

(p.197) General remarks
Crystal Structure Refinement

Peter Müller

Oxford University Press

This chapter contains general advice and illustrates several points that are important enough to be mentioned but did not quite fit into the context of the previous chapters, such as how many refinement cycles are necessary or what to do with ‘non-positive definite’ atoms, or how many restraints may be used in a structure. In addition, the chapter contains tables giving typical coordination geometries for common metal ions and standard single-, double- and triple-bond lengths for common elements as well as 2Θ‎ versus resolution tables for molybdenum and copper radiation.

Keywords:   refinement cycles, restraints, coordination geometry, standard bond distances, resolution tables

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