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85153328735
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note
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Actually, a planar structure is expected for Ni(TAA) on the basis of their physicochemical properties.[20d] Moreover, the structure of the 16,17-diolato derivative is planar, as indicated by single-crystal X-ray diffraction studies.[20a] In addition, geometrical parameters of the present optimized structure of 3 are in favorable agreement with those found experimentally for the 16,17-diolato derivative. [20a] For example, selected bond lengths [Å]: M-N 1.860(4) (exp.); 1.861, 1.908 (calcd.); C=N 1.317(8) (exp.); 1.329 (calcd.); selected bond angles [°]: N-Ni-N 178.8(1), 94.2(1), 85.9(1) (exp.); 177.6, 93.2, 85.8 (calcd.).
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