Information card for entry 4315002

Structure parameters

• Formula: C35 H53 N9 Ni4 O20
• Calculated formula: C35 H53 N9 Ni4 O20
• SMILES: [Ni]123[O]4[Ni]56([O]=C(C)O[Ni]78([OH2])([O]5C(=O)C)[n]5c(cccc5C(=[N]7O6)C)C(=[N]8O)C)(O[N]1=C(c1[n]2c(C(=[N]3O[Ni]23(OC(=O)C)([OH2])[N](O)=C(C)c5[n]2c(ccc5)C(=[N]34)C)C)ccc1)C)[OH2].O=C([O-])C.O.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: 17.968 Å
• b: 17.407 Å
• c: 35.032 Å
• α: 90°
• β: 95.11°
• γ: 90°
• Cell volume: 10913.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No