Refinement of anomalous dispersion correction parameters in single-crystal structure determinations.

ABSTRACT: Correcting for anomalous dispersion is part of any refinement of an X-ray dif-fraction crystal structure determination. The procedure takes the inelastic scattering in the diffraction experiment into account. This X-ray absorption effect is specific to each chemical compound and is particularly sensitive to radiation energies in the region of the absorption edges of the elements in the compound. Therefore, the widely used tabulated values for these corrections can only be approximations as they are based on calculations for isolated atoms. Features of the unique spatial and electronic environment that are directly related to the anomalous dispersion are ignored, although these can be observed spectroscopically. This significantly affects the fit between the crystallographic model and the m

SUBMITTER: Meurer F 

PROVIDER: S-EPMC9438505 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature