Information card for entry 2008619

Structure parameters

• Chemical name: hexaaquonickel(II) diaquo-μ-triethylenetetraaminehexaacetatodinickel(II) tetrahydrate
• Formula: C18 H48 N4 Ni3 O24
• Calculated formula: C18 H48 N4 Ni3 O24
• SMILES: C1(=O)O[Ni]234([N](CC[N]56CC(=O)O[Ni]786([N](CC(=O)O7)(CC(=O)O8)CC5)[OH2])(C1)CC[N]3(CC(=O)O4)CC(=O)O2)[OH2].[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: A dinuclear nickel(II) complex with triethylenetetraaminehexaacetic acid
• Authors of publication: Li, Dong-Feng; Liao, Zhan-Ru; Xiong, Yun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: IUC9900058
• a: 7.3408 ± 0.0002 Å
• b: 8.632 ± 0.0002 Å
• c: 15.0033 ± 0.0003 Å
• α: 73.476 ± 0.001°
• β: 85.741 ± 0.001°
• γ: 70.288 ± 0.001°
• Cell volume: 857.78 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.075
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No