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 4.3.1.1 for atoms, and in Table 4.3.1.2 for various ions. For refinement with SHELXL, this scattering factors have to be computed with Cromer-Mann-parametrization:

f(s) = ∑ n = 1 + ∞ ai exp(-bi s2) + c

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 4.3.1.1. 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For copyright reasons, I do not publish the tables from Int.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.

Useful references

This page is still under construction during my change of position. Please refer to my various publications in this field:

  • E. Fröjdh*, J. T. C. Wennmacher, P. Rzepka, A. Mozzanica, S. Redford, B. Schmitt, B., J. A. van Bokhoven, and T. Gruene* Discrimination of Aluminum from Silicon by Electron Crystallography with the JUNGFRAU Detector, Crystals, 2020, 10, 1148 DOI: 10.1038/s41467-019-11326-2 BibTeX file
    Illustration of the publication ' Discrimination of Aluminum from Silicon by Electron Crystallography with the JUNGFRAU Detector', published in Crystals, 2020, volume 10, article number 1148
    ©E. Fröjdh: Illustration of the discrimination of aluminium from silicon with electron diffraction data collected with the JUNGFRAU detector in Vienna
  • Gruene, T*, J. Wennmacher, C. Zaubitzer, J. J. Holstein, J. Heidler, A. Fecteau-Lefebvre, S. De Carlo, E. Müller, K. N. Goldie, I. Regeni, T. Li, G. Santiso-Quinones, G. Steinfeld, S. Handschin, E. van Genderen, J. A. van Bokhoven, G. H. Clever, R. Pantelic Rapid structure determination of microcrystalline molecular compounds using electron diffraction Angew. Chem., Int. Ed., 2018, Vol. 57, 16313--16317 DOI: 10.1002/anie.201811318 BibTeX file
    Illustration of the publication 'Rapid Structure Determination of Microcrystalline Molecular Compounds Using Electron Diffraction', published in Angewandte Chemie International Edition, 2018, volume 57, pages 16313-16317
    Illustration of the publication 'Rapid Structure Determination of Microcrystalline Molecular Compounds Using Electron Diffraction'
  • J. Heidler, R. Pantelic, J.T.T. Wennmacher, C. Zaubitzer, A. Fecteau-Lefebvre, K. N. Goldie, E. Müller, J.J. Holstein, E. van Genderen, S. De Carlo, *Gruene, T Design guidelines for an electron diffractometer for structural chemistry and structural biology Acta Cryst., 2019, D75, 458-466 DOI: 10.1107/S2059798319003942 BibTeX file
  • G. Tinti, E. Fröjdh, E. van Genderen, Gruene, T, B. Schmitt, D.A.M. de Winter, B. M. Weckhuysen, J. P. Abrahams Electron Crystallography with the EIGER detector IUCrJ, 2018, Vol. 5, 190-199 DOI: 10.1107/S2052252518000945 BibTeX file
  • Gruene, T*, Li, T., van Genderen, E, Pinar, AB, van Bokhoven, JA Characterization at the level of individual crystals: single crystal MFI type zeolite grains Chem. Eur. J., 2018, Vol. 27, 2384-2388 DOI: 10.1002/chem.201704213 BibTeX file

    • Last modified: Jan 05, 2023 14:25