Information card for entry 4331058

Structure parameters

• Formula: C23 H32 F12 N4 Ni O8 P2
• Calculated formula: C23 H32 F12 N4 Ni O8 P2
• SMILES: [Ni]123([n]4c([C@H]5[N]2([C@H]([C@@]2(C(O)(O)[C@]5(C[N]1(C)C2)C(=O)OC)C(=O)OC)c1cccc[n]31)C)cccc4)([OH2])[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.1368 ± 0.0014 Å
• b: 15.4443 ± 0.0015 Å
• c: 18.633 ± 0.002 Å
• α: 90°
• β: 76.4 ± 0.014°
• γ: 90°
• Cell volume: 3115 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No