Information card for entry 7040088

Structure parameters

• Formula: C96 H154 Cl4 N14 Ni8 O56
• Calculated formula: C96 H154 Cl4 N14 Ni8 O56
• SMILES: c1cccc2CC[N]34CCC5=[O][Ni]64([n]12)([O]1C(=[O][Ni]2471[n]1ccccc1CC[N]14CCC(O2)=[O][Ni]2489[N](CCc%10[n]4cccc%10)(CCC(=[O]2)O6)CCC(=[O]9)O[Ni]([O]=C2CC[N]46CCc9cccc[n]9[Ni]96(O2)([O]2C(=[O][Ni]26%10%11[n]2ccccc2CC[N]%10(CCC(O6)=[O][Ni]26%10([O]=C(O7)CC1)[n]1ccccc1CC[N]2(CCC(O6)=[O]9)CCC(O%10)=[O][Ni](O5)([OH2])([OH2])([O]=CN(C)C)[OH]C)CCC(O%11)=[O]8)CC4)[OH2])([OH2])([OH2])([OH]C)[O]=CN(C)C)CC3)[OH2].CC(=O)OCC.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC(=O)OCC.CO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A carboxylate-bridged Ni cluster with a distorted cubane topology: structure, magnetism and density functional studies.
• Authors of publication: Arora, Himanshu; Cano, Joan; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14174 - 14183
• a: 13.536 ± 0.005 Å
• b: 15.627 ± 0.005 Å
• c: 15.848 ± 0.005 Å
• α: 102.096 ± 0.005°
• β: 106.057 ± 0.005°
• γ: 103.057 ± 0.005°
• Cell volume: 3002.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No