Download citation
Download citation
link to html
Although non-merohedrally twinned crystal structures can normally be solved without difficulty, problems usually arise during refinement. Careful analysis of poorly fitting data reveals that they belong predominantly to certain distinct zones in which |Fo|2 is systematically larger than |Fc|2. In the computer program ROTAX, a set of data with the largest values of (|F_{o}^{\,2}| - |F_{c}^{\,2}|)/u(|F_{o}^{\,2}|) is identified and their indices transformed by rotations or roto-inversions about possible direct- and reciprocal-lattice directions. Matrices that transform the indices of the poorly fitting data to integers are identified as possible twin laws.

Supporting information

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0021889802000249/ks0112sup1.pdf
Supplementary material


Follow J. Appl. Cryst.
Sign up for e-alerts
Follow J. Appl. Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds