Information card for entry 4331056

Structure parameters

• Formula: C30 H34 F12 N6 Ni O7.5 P2
• Calculated formula: C30 H34 F12 N6 Ni O7.5 P2
• SMILES: [Ni]1234([N]5(C)C[C@]6(C(O)(O)[C@]([C@H]([N]1(Cc1[n]3cccc1)[C@H]6c1[n]2cccc1)c1[n]4cccc1)(C5)C(=O)OC)C(=O)OC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O
• 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: 12.1423 ± 0.0018 Å
• b: 18.639 ± 0.003 Å
• c: 19.258 ± 0.003 Å
• α: 109.229 ± 0.015°
• β: 95.952 ± 0.017°
• γ: 99.479 ± 0.017°
• Cell volume: 4000.3 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2148
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No