Information card for entry 4102203

Structure parameters

• Common name: 2{[Ni(HCO2)FeCl(PyN2dien(Me3))].HCOOEt}
• Formula: C64 H78 Cl2 Fe2 N12 Ni2 O12
• Calculated formula: C64 H72 Cl2 Fe2 N12 Ni2 O12
• 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: 17.3841 ± 0.0008 Å
• b: 20.4346 ± 0.0011 Å
• c: 19.492 ± 0.0009 Å
• α: 90°
• β: 112.377 ± 0.003°
• γ: 90°
• Cell volume: 6402.9 ± 0.6 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: 0.1104
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No