Information card for entry 4322258

Structure parameters

• Formula: C40.8 H57.6 B0.8 N4.8 Na0.8 Ni1.6 O7.2
• Calculated formula: C51 H72 B N6 Na Ni2 O9
• SMILES: [Ni]12345[n]67[Na]8([O]4C(=[O]3)C)([O]3[Ni]49([n]6c(cc7C[N]1(C)CC[N]2(C)C)C[N]4(C)CC[N]9(C)C)([O]=C3C)[O]8C(=[O]5)C)([O]=C(C)C)[OH2].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Coordination and Conversion of Urea at Dinuclear μ-Acetato Nickel(II) Complexes with Symmetric and Asymmetric Cores
• Authors of publication: Matthias Konrad; Franc Meyer; Albrecht Jacobi; Peter Kircher; Peter Rutsch; Laszlo Zsolnai
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4559 - 4566
• a: 15.129 ± 0.003 Å
• b: 9.9 ± 0.002 Å
• c: 37.062 ± 0.007 Å
• α: 90°
• β: 101.14 ± 0.01°
• γ: 90°
• Cell volume: 5446.4 ± 1.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.219
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No