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Atom type assignment

Peter Müller

in Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Published in print:
2006
Published Online:
September 2010
ISBN:
9780198570769
eISBN:
9780191718809
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570769.003.0004
Subject:
Physics, Crystallography

After solving a structure, the crystallographer has to find a sensible interpretation of the solution, as the initial model is usually merely a collection of unidentified peaks. The crystallographer ... More


Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

Published in print:
2006
Published Online:
September 2010
ISBN:
9780198570769
eISBN:
9780191718809
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570769.001.0001
Subject:
Physics, Crystallography

This book covers advanced aspects of practical crystal structure refinement, focusing on practical problems in the everyday life of a crystallographer. After an introduction to SHELXL in the first ... More


Structure validation

Anthony L. Spek

in Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Published in print:
2006
Published Online:
September 2010
ISBN:
9780198570769
eISBN:
9780191718809
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198570769.003.0009
Subject:
Physics, Crystallography

This chapter points out some of the more common and avoidable pitfalls of structure determination. It discusses readily available computer software that generates appropriate alerts when something ... More


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