3D Electron Crystallography (of Organic and Macromolecular Compounds)
Scattering factors in Cromer-Mann-parametrization
The International Tables of Crystallography tabulated calculated electron scattering factors in Volume C, Table 18.104.22.168 for atoms, and in Table 22.214.171.124 for various ions. For refinement with SHELXL, this scattering factors have to be computed with Cromer-Mann-parametrization:
Literature, in particular Peng et al, published various parametrizations, e.g. 4 Gaussians, or 5 Gaussians, but not the Cromer-Mann-parametrizations.
For any of my publications, I have been using a set of Cromer-Mann-Parameters generated with a a GNUPLOT script that fits the Cromer-Mann function to the tabulated values in Table 126.96.36.199. The output can be copied into the SHELXL ins-file.
For copyright reasons, I do not publish the tables from Int. Tables, but I can publish my list of ED structure factors. Feel free to use the values with proper acknowledgements.
This page is still under construction during my change of position. Please refer to my various publications in this field:
Last modified: Jan 05, 2023 14:25