Information card for entry 4307830

Structure parameters

• Formula: C38 H46 Mn N4 Ni2 O12
• Calculated formula: C38 H46 Mn N4 Ni2 O12
• SMILES: c1cccc2CC[N]3([Ni]45([n]12)([O](c1c(cccc1)C3)[Mn]12([O]3c6c(C[N]7(CCc8cccc[n]8[Ni]37([O]=C(O1)C)([O]2C(=O)C)[OH2])C)cccc6)(OC(=[O]5)C)[O]4C(=O)C)[OH2])C
• Title of publication: Phenolate- and Acetate (Both μ2-1,1 and μ2-1,3 Mode)-Bridged Face-Shared Trioctahedral Linear NiII3, NiII2MII (M = Mn, Co) Complexes: Ferro- and Antiferromagnetic Coupling
• Authors of publication: Anuj Kumar Sharma; Francesc Lloret; Rabindranath Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5128 - 5130
• a: 10.3362 ± 0.0009 Å
• b: 18.2471 ± 0.0016 Å
• c: 12.2056 ± 0.0011 Å
• α: 90°
• β: 113.853 ± 0.002°
• γ: 90°
• Cell volume: 2105.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1477
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No