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Details of the syntheses and characterization, thermo- and physicochemical measurements, and further information on the quantum chemical calculations, including the geometry-optimized structures, characterization of the stationary points, and employed program packages, are described in the Supporting Information
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8644225597
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15NNMR shift of O = 1154.2 ppm at the DFT level of theory for complex 1-H is in accordance with this value (for details see the Supporting Information). A similar good agreement of experimental and calculated data for nitrido complexes was reported: E. L. Sceats, J. S. Figueroa, C. C. Cummins, N. M. Loening, P. Van der Wel, R. G. Griffin, Polyhedron 2004,25,2751-2768.
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70349955588
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3. CCDC 713135 (1), 713139 (2), 713136 (3), 713137 (4) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data- request/cif.
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4, which was introduced for electron bookkeeping in metal nitrosyl complexes and also applied by Wieghardt's group for transitionmetal nitrido compounds
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note
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n+1(r) is the electron density at the same geometry with n + 1 electrons.
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