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Pseudo-symmetry, rotation- and inversion-twinning of a structure with dinuclear and trinuclear Cd complexes. CP-MAS-NMR and IR spectroscopies characterisation

Abstract : The structure of the complex [Ci(8)H(30)Cd(3)c(16)NisSi(2.2)(C18H13Cd2Cl3N18S12).Cdc141, or [L6Cd3Cl6-2(L6Cd2Cl3 center dot CdCl4], with L being 2-amino-5-(methylthio)-1,3,4-thiadiazole, C3H5N3S2, crystallizes in the trigonal polar space group R3. The crystal packing features three chemically distinct cadmium complex species with eight crystallographically independent Cd(II) ions distributed over two types of L ligand complexes with two and three Cd(II) centers, respectively, and a tetrachlorocadmate(II) ion. The coordination environment of the cadmium ions in the dinuclear and trinuclear complexes is a distorted octahedron. The tetrachlorocadmate(II) is disordered around a crystallographic threefold rotation axis, which is, in turn, inducing disorder onto the two methyl-thio groups in closest proximity to a CdCl4 anion. The crystal under investigation was found to be twinned by rotational and inversion merohedry. In the higher symmetry setting, the trinuclear complex would feature exact inversion symmetry, and the two binuclear cationic complexes would be inversion counterparts of each other. The R (3) over bar symmetry is broken by a mismatch of less than I angstrom between one pair of ligands L between the dinuclear cations, which feature slightly different rotational angles around the Cd ion in the otherwise symmetry equivalent complexes. This compound is also investigated by FT-IR and solid-state (CCP)-C-13-MAS NMR spectroscopies.
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https://hal.univ-lorraine.fr/hal-01521192
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Submitted on : Thursday, May 11, 2017 - 3:29:27 PM
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Sarra Soudani, Matthias Zeller, Emmanuel Wenger, Christian Jelsch, Frederic Lefebvre, et al.. Pseudo-symmetry, rotation- and inversion-twinning of a structure with dinuclear and trinuclear Cd complexes. CP-MAS-NMR and IR spectroscopies characterisation. Journal of Molecular Structure, Elsevier, 2014, 1075, pp.442-449. ⟨10.1016/j.molstruc.2014.07.021⟩. ⟨hal-01521192⟩

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