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How to Apply a Numerical Absorption Correction to Improve Model Refinement

 

In this video, Christian describes a process for improving crystallographic model refinement by applying a numerical absorption correction. This correction becomes necessary when absorption effects in a material, like the tungsten iodide cluster discussed, lead to high residual electron density in initial measurements. The process involves defining the crystal's shape and orientation within the software by identifying its facets and thickness. After inputting the chemical formula, which allows the software to calculate the absorption coefficient, and other parameters, the program applies the numerical correction. This method significantly improves refinement parameters such as R1 values and reduces residual electron density, offering a clearer view of structural features and providing a superior scaled data set when combined with empirical correction.

Author

Photo of Christian Göb, PhD
Christian Göb, PhD | Application Team Leader - Single Crystal Diffraction

Rigaku Europe SE | Germany

Dr. Christian Göb is working as an application scientist for Rigaku Europe SE. He obtained his doctorate in supramolecular chemistry from the RWTH Aachen University (Germany) and worked as a visiting scientist at the Graduate School of Engineering Science, Osaka University (Japan). His expertise lies in application and characterization of large assemblies like molecular cages, their inclusion compounds and polymers (two-dimensional networks, metal and covalent organic frameworks). His main responsibilities include demonstrations and trainings for users of single crystal diffraction instruments, assistance in crystallographic questions, preparation of publication material and application of the crystalline sponge method in the EMEA region. Want to learn more? Connect with Christian Göb, PhD LinkedIn .

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