Information card for entry 2011629

Structure parameters

• Formula: C46 H68 N6 Ni3 O16
• Calculated formula: C46 H68 N6 Ni3 O16
• SMILES: C1c2c(ccc(c2)C)[O]2[Ni]345([O](C(=O)C)[Ni]62([N]1(CC)Cc1[n]6c2ccccc2n1C)([O]=C(O3)C)[OH2])[O]1c2c(C[N]3(CC)Cc6[n](c7ccccc7n6C)[Ni]13([O]5C(=O)C)([O]=C(O4)C)[OH2])cc(cc2)C.O.O.O.O
• Title of publication: Bis(di-μ-acetato-aqua{2-[<i>N</i>-ethyl-<i>N</i>-(2-hydroxy-4-methylbenzyl)aminomethyl]-1-methylbenzimidazole}nickel)nickel(II) tetrahydrate
• Authors of publication: Martin, Cassandra J.; Hockless, David C. R.; Taylor, Max R.; Martin, Lisandra L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e549 - e549
• a: 11.13 ± 0.002 Å
• b: 11.732 ± 0.002 Å
• c: 12.258 ± 0.002 Å
• α: 99.66 ± 0.02°
• β: 110.34 ± 0.01°
• γ: 110.23 ± 0.01°
• Cell volume: 1330.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.099
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections: 1.927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.75
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No