%0 Journal Article %1 Beurskens2001 %A Beurskens, Paul %A Israël, Randy %A de Gelder, René %A Beurskens, Gezina %A de Graaff, Rudolf %D 2001 %J J. Appl. Cryst. %K *file-import-13-09-19 dthcrys %N 2 %P 178--186 %R 10.1107/s0021889801000668 %T The reliability index R2 as a versatile tool in structure analysis of inorganic and small molecular compounds %U http://www.ccp14.ac.uk/ccp/web-mirrors/dirdif/xtal/documents/publications/r2.pdf %V 34 %X 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.

@article{Beurskens2001, 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.}}, added-at = {2019-03-11T21:00:05.000+0100}, author = {Beurskens, Paul and Isra{\"{e}}l, Randy and de Gelder, Ren{\'{e}} and Beurskens, Gezina and de Graaff, Rudolf}, biburl = {https://www.bibsonomy.org/bibtex/28938f27e72d3b73edbbdba9d99878822/fairybasslet}, citeulike-article-id = {10845503}, citeulike-linkout-0 = {http://www.ccp14.ac.uk/ccp/web-mirrors/dirdif/xtal/documents/publications/r2.pdf}, citeulike-linkout-1 = {http://dx.doi.org/10.1107/s0021889801000668}, citeulike-linkout-2 = {http://scripts.iucr.org/cgi-bin/paper?S0021889801000668}, doi = {10.1107/s0021889801000668}, interhash = {1be3bee86b018b4433bca641ea65b968}, intrahash = {8938f27e72d3b73edbbdba9d99878822}, journal = {J. Appl. Cryst.}, keywords = {*file-import-13-09-19 dthcrys}, month = apr, number = 2, pages = {178--186}, posted-at = {2012-07-01 14:01:27}, priority = {2}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{The reliability index R2 as a versatile tool in structure analysis of inorganic and small molecular compounds}}, url = {http://www.ccp14.ac.uk/ccp/web-mirrors/dirdif/xtal/documents/publications/r2.pdf}, volume = 34, year = 2001 }