Information card for entry 7010375

Structure parameters

• Formula: C44 H60 Cl2 N4 Ni3 O6
• Calculated formula: C44 H58 Cl2 N4 Ni3 O6
• SMILES: C1[N]23CCC[N]4(CCC2)[Ni]23([O](c3c1cccc3)[Ni]1([OH]CC)([O]2c2ccccc2C4)([O]2c3ccccc3C[N]34CCC[N]5(Cc6c([O]1[Ni]235Cl)cccc6)CCC4)[OH]CC)Cl
• Title of publication: Novel nickel(II) complexes with diazamesocyclic ligands functionalized by additional phenol donor pendant(s): synthesis, characterization, crystal structures and magnetic properties
• Authors of publication: Bu, Xian-He; Du, Miao; Zhang, Lei; Liao, Dai-Zheng; Tang, Jin-Kui; Zhang, Ruo-Hua; Shionoya, Mitsuhiko
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 593
• a: 11.0715 ± 0.0016 Å
• b: 14.343 ± 0.002 Å
• c: 14.691 ± 0.002 Å
• α: 90°
• β: 109.052 ± 0.003°
• γ: 90°
• Cell volume: 2205.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1464
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No