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Crystallographic data for 20: C83H108N 4O8Rh2, Mr, 1495.55, orange crystals, 0.18 x 0.16 x 0.12 mm3, triclinic, space group P1, a, 12.6540(2, b, 18.2140(3, c, 19.1580(3) Å, α, 103.5840(10, β, 101.3890(10, γ, 101.8950(10)°, V, 4057.10(11) Å3, Z, 2, T, 150 K, ρcalcd, 1.224 Mgm-3, μ, 0.460 mm-1, F(000, 1576. For 21: C42H44N 2O4Rh, Mr= 743.7, orange crystals, 0.15 x 0.11 x 0.10 mm3, triclinic, space group P1, a, 11.256(2, b, 12.538(3, c, 15.367(5) Å, α, 69.63(2, β, 84.172(2, γ, 77.614(3)°, V, 1984.7(9) Å3, Z, 2, T, 150 K, ρcalcd, 1-244 Mgm-3, μ
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int = 0.0711); 411 variables were refined to final R1(I>2σ(I)) = 0.0675, wR2(I>2σ(I)) = 0.1714, R1(all data) = 0.0945, wR2(all data) = 0.2028, GOF = 1.170. CCDC-639254 (20) and CCDC-644438 (21) 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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The optimizations were performed at the B3PW91/VDZP level with the Gaussian98 package. Details and references are provided as Supporting Information.
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The optimizations were performed at the B3PW91/VDZP level with the Gaussian98 package. Details and references are provided as Supporting Information.
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34547468442
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The calculated structures are depicted in the Supporting Information
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The calculated structures are depicted in the Supporting Information.
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33
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34547467238
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4(NHC)].
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4(NHC)].
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35
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34547471564
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Wiberg indices are electronic parameters that are related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength
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b) Wiberg indices are electronic parameters that are related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength.
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36
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33646767009
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ORTEP3 for Windows: L. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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ORTEP3 for Windows: L. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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37
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All charges reported result from a natural population analysis. See the Supporting Information for details
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All charges reported result from a natural population analysis. See the Supporting Information for details.
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39
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84961985018
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