Information card for entry 4331059

Structure parameters

• Formula: C28 H33 F12 N5 Ni O8 P2
• Calculated formula: C28 H33 F12 N5 Ni O8 P2
• Title of publication: Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII-Bispidine Complexes
• Authors of publication: Mihail Atanasov; Peter Comba; Stefan Helmle; Dennis Müller; Frank Neese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12324 - 12335
• a: 10.4632 ± 0.001 Å
• b: 30.745 ± 0.004 Å
• c: 11.2314 ± 0.0012 Å
• α: 90°
• β: 86.166 ± 0.012°
• γ: 90°
• Cell volume: 3605 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No