Journal of Applied Crystallography

Volume 34, Part 2 (April 2001)


research papers



J. Appl. Cryst. (2001). 34, 178-186    [ doi:10.1107/S0021889801000668 ]

The reliability index R2 as a versatile tool in structure analysis of inorganic and small molecular compounds

P. T. Beurskens, R. Israël, R. de Gelder, G. Beurskens and R. A. G. de Graaff

Abstract: Applications of R_2 in small-molecule crystallography are described. Ways of using R_2 to evaluate initial models of a structure are discussed. These models, obtained from Patterson methods, are usually small. They may include one or more heavy atoms and pseudosymmetry is sometimes present in the model. The R_2 criterion is used also to identify misplaced atoms prior to the start of the expansion process. Finally, R_2 is used during structure expansion by the application of phase refinement or Fourier methods. Details of the procedures of extension, as well as the role of R_2 therein, are presented and evaluated. Results obtained with various test structures are discussed.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster