Direct derivation of oxidation states from single crystal X-ray diffraction experiments

Based on the results of our previous ESRF experiments, we were able to provide proof of concept for refining anomalous dispersion parameters against single crystal diffraction data near the K-edge of molybdenum in the most widely used program for small molecule crystallography, Olex2.Reliabililty tests with different crystals with different elements, such as gold and uranium, resulted in good and reproducible values. Surprisingly the refined anomalous dispersion parameters are sometimes far from the tabulated ones and very sensitive for distinct oxidation stated of metal atoms even far away from the absorption edges. This proposal aims to benchmark our newly developed method for a wider range of elements and to evaluate the discrimination of oxidation states in mixed-valent compounds.