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Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3 d elements
Author(s) -
Wandtke Claudia M.,
Weil Matthias,
Simpson Jim,
Dittrich Birger
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520617010745
Subject(s) - atom (system on chip) , computation , set (abstract data type) , scattering , quantum chemical , figure of merit , diffraction , ligand (biochemistry) , element (criminal law) , computer science , crystallography , algorithm , chemistry , physics , molecule , quantum mechanics , optics , biochemistry , receptor , embedded system , programming language , law , political science
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 3 d 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.