Information card for entry 4313079

Structure parameters

• Formula: C10 H30 Br2 N6 Ni2 O6
• Calculated formula: C10 H30 Br2 N6 Ni2 O6
• SMILES: C1C[NH]2CC[NH2][Ni]32([NH2]1)([O]=C1C(O3)=[O][Ni]23([NH2]CC[NH]2CC[NH2]3)(O1)[OH2])[OH2].[Br-].[Br-]
• Title of publication: Water Displacement by Cyanogold Complexes in Binuclear Nickel(II) Compounds Based on Bridging Oxalate. Synthesis, Structural Diversity, Magnetic Properties, and DFT Calculations
• Authors of publication: Pablo Vitoria; Iñaki Muga; Juan M. Gutiérrez-Zorrilla; Antonio Luque; Pascual Román; Luis Lezama; F. Javier Zúniga; Javier I. Beitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 960 - 969
• a: 10.7178 ± 0.0016 Å
• b: 7.3028 ± 0.0015 Å
• c: 13.296 ± 0.003 Å
• α: 90°
• β: 96.546 ± 0.019°
• γ: 90°
• Cell volume: 1033.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No