The use of partial observations, partial models and partial residuals to improve the least-squares refinement of crystal structures

Date

Authors

Rae, A David

Publisher

Taylor & Francis Group

Abstract

Some common misconceptions in least-squares crystal structure refinement can be resolved by recasting the usual equations in terms of partial observations, partial models and partial residuals. An observation has components that are determined by an initi

Keywords

Keywords: Background; Choice of variables; Comparative refinement; Competitive refinement; Constraints; Data merging; Duplicated and semi-duplicated observations; Global phase; Hierarchical model; Independent variables; Initiation steps; Least Square; Look-ahead op (3 + 1) dimensional crystallography.; Background; Choice of variables; Comparative refinement; Competitive refinement; Composite structures; Constraints; Data merging; Data merging with feedback; Dependent and independent variables; Detection of systemati

URI

http://hdl.handle.net/1885/62678

Collections

ANU Research Publications

Source

Crystallography Reviews

Type

Journal article

DOI

10.1080/0889311X.2013.816846

Restricted until

2037-12-31

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Description

01_Rae_The_use_of_partial_2013.pdf (715.58 KB)