Information card for entry 4102199

Structure parameters

• Common name: [Ni(PyN2(Me2))(CN)Fe(Me6tren)](OTf)
• Formula: C37 H51 F3 Fe N8 Ni O5 S
• Calculated formula: C37 H52 F3 Fe N8 Ni O5 S
• 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: 16.056 ± 0.004 Å
• b: 14.017 ± 0.004 Å
• c: 17.828 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4012.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No