NEW TECHNIQUES FOR THE DETERMINATION OF THE SCALE AND OVERALL ISOTROPIC TEMPERATURE FACTORS

Intensity data collected by various methods constitute the raw material from which crystal structures are derived. It is necessary to put these intensities on an absolute basis and obtain an estimate of the overall isotropic temperature factor. New techniques have been developed to estimate the scale and temperature factors using the [I(calc)] data derived from another known structure whose molecule is similar to the given compound. Theoretical results have been tested in a few cases. It is found that the present methods generally lead to better estimates for k and B than the traditional Wilson-plot method.