New approaches to scaling data measured on a CCD diffractometer

摘要: New methods have been developed for scaling the intensities of diffraction reflections measured on a diffractometer with CCD detector. The algorithm involves cyclic alternation refinement structure model from experimental data corrected anisotropic effects parameters initial fixed model. first method consists refining scale factors after they known physical nature (thermal diffuse scattering, absorption, extinction etc.). It has shown that majority observed biases are caused by characteristics detector and technique used collection diffractometer, rather than properties sample. second (alternative) implemented here. This does not require empirical but uses intensity correction maps obtained averaging results derived several experiments different crystals. map describes non-uniformity response over surface area accounts distortions dependent setting angles goniometer. were checked an Oxford Diffraction Xcalibur Sapphire 3 diffractometer. proposed significantly improve make it possible to obtain is reproduced in repeated investigations samples same compound.