On R factors for dynamic structure crystallography.
In studies of dynamic changes in crystals in which induced metastable species may have lifetimes of microseconds or less, refinements are most sensitive if based on the changes induced in the measured intensities. Agreement factors appropriate for such refinements, based on the ratios of the intensities before and after the external perturbation is applied, are discussed and compared with R factors commonly applied in static structure crystallography.
Coppens
Philip
P
Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, NY 14260-3000, USA. coppens@buffalo.edu
Kamiński
Radosław
R
Schmøkel
Mette S
MS