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Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements.

ABSTRACT: Modelling coordination compounds has been shown to be feasible using the invariom method; for the best fit to a given set of diffraction data, additional steps other than using lookup tables of scattering factors need to be carried out. Here such procedures are applied to a number of `duplicate structures', where structures of two or more supposedly different coordination complexes with identical ligand environments, but with different 3d metal ions, were published. However, only one metal atom can be plausibly correct in these structures, and other spectroscopic data are unavailable. Using aspherical scattering factors, a structure can be identified as correct from the deposited Bragg intensities alone and modelling only the ligand environment often suffices to make this distinction. This is not possible in classical refinements using the independent atom model. Quantum-chemical computations of the better model obtained after aspherical-atom refinement further confirm the assignment of the element in the respective figures of merit.

SUBMITTER: Wandtke CM

PROVIDER: S-EPMC5628397 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

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Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements.

Wandtke Claudia M CM Weil Matthias M Simpson Jim J Dittrich Birger B

Acta crystallographica Section B, Structural science, crystal engineering and materials 20170929 Pt 5

Modelling coordination compounds has been shown to be feasible using the invariom method; for the best fit to a given set of diffraction data, additional steps other than using lookup tables of scattering factors need to be carried out. Here such procedures are applied to a number of `duplicate structures', where structures of two or more supposedly different coordination complexes with identical ligand environments, but with different 3d metal ions, were published. However, only one metal atom ...[more]

PMID: 28980983

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Dataset Information

Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements.

Publications

Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements.

Similar Datasets

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