University thesis:
Dissertation, Georg-August-Universität Göttingen, 2016
Footnote:
Description:
Three new applications of the Invariom database have been developed and discussed. All applications are in the field of chemical crystallography or molecular modeling. As prerequisite, the invariom database itself was completely renewed and expanded. Due to a more extensive basis set, the new database also allowed homogeneous treatment of structures that contain coordination compounds with 3d-metals. Aspherical scattering factors for complexes were specifically tailored by an invariom-like approach, which allowed identification of the correct metal atom from X-ray diffraction data. In furth...