Information card for entry 4315001

Structure parameters

• Formula: C156 H154 N24 Ni12 O53
• Calculated formula: C156 H144 N24 Ni12 O53
• SMILES: [Ni]1234([O]5[Ni]67[n]8c(cccc8C(=[N]7O1)C)C(=[N]6O[Ni]5([O]=C(O2)c1ccccc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[OH2])C)[n]1c(cccc1C(=[N]4O)C)C(=[N]3O)C.O.O
• Title of publication: First Structural and Magnetic Studies of Ni Clusters Containing 2,6-Diacetylpyridine-dioxime as a Ligand
• Authors of publication: Albert Escuer; Jordi Esteban; Núria Aliaga-Alcalde; Mercé Font-Bardia; Teresa Calvet; Olivier Roubeau; Simon J. Teat
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2259 - 2266
• a: 13.1697 ± 0.0009 Å
• b: 29.501 ± 0.002 Å
• c: 44.867 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17432 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No