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:
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For copyright reasons, I do not publish the tables from Int.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.
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. PantelicRapid structure determination of microcrystalline
molecular compounds using electron diffractionAngew. Chem., Int. Ed., 2018, Vol. 57,
16313--16317DOI:
10.1002/anie.201811318BibTeX fileIllustration 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, TDesign guidelines for an electron diffractometer
for structural chemistry and structural biologyActa Cryst., 2019, D75, 458-466
DOI:
10.1107/S2059798319003942BibTeX 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
detectorIUCrJ, 2018, Vol. 5, 190-199DOI:
10.1107/S2052252518000945BibTeX file
Gruene, T*, Li, T., van
Genderen, E, Pinar, AB, van Bokhoven, JACharacterization at the level of individual
crystals: single crystal MFI type zeolite grainsChem. Eur. J., 2018, Vol. 27, 2384-2388DOI:
10.1002/chem.201704213BibTeX file