Information card for entry 4102204

Structure parameters

• Common name: [Ni(CN)FeCl(PyN2dien(Me3))].MeOH
• Formula: C30 H36 Cl Fe N7 Ni O3
• Calculated formula: C30 H36 Cl Fe N7 Ni O3
• SMILES: [Ni]123N4C(=O)c5[n]1c(ccc5)C(=O)N2c1cccc(c1)C[N]1([Fe]2(Cl)([N](CC1)(C)CC[N]2(C)Cc1cccc4c1)[N]#C3)C.OC
• Title of publication: Reactions of the Terminal NiII-OH Group in Substitution and Electrophilic Reactions with Carbon Dioxide and Other Substrates: Structural Definition of Binding Modes in an Intramolecular NiII...FeII Bridged Site
• Authors of publication: Deguang Huang; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4693 - 4701
• a: 8.6717 ± 0.0012 Å
• b: 20.35 ± 0.003 Å
• c: 17.491 ± 0.002 Å
• α: 90°
• β: 101.218 ± 0.002°
• γ: 90°
• Cell volume: 3027.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No