Information card for entry 4326223

Structure parameters

• Formula: C56 H54 Cl2 N18 Ni5 O14
• Calculated formula: C56 H54 Cl2 N18 Ni5 O14
• SMILES: c12cccc3C(=[N](O)[Ni]4([n]23)([N](=C1C)[O]1[Ni]23[n]5c(C(=[N]2O4)C)cccc5C(=[N]3O[Ni]21([OH]C)([O]1[N]3=C(c4cccc5C(C)=[N](O)[Ni]3([n]45)(N=C=NC#N)(O[N]3=C(c4[n]5c(C(=[N](O2)[Ni]135)C)ccc4)C)OC(=O)c1cc(ccc1)Cl)C)[OH]C)C)(N=C=NC#N)OC(=O)c1cc(ccc1)Cl)C
• Title of publication: Ni5, Ni8, and Ni10 Clusters with 2,6-Diacetylpyridine-dioxime as a Ligand
• Authors of publication: Albert Escuer; Jordi Esteban; Olivier Roubeau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8893 - 8901
• a: 16.98 ± 0.004 Å
• b: 11.613 ± 0.003 Å
• c: 17.846 ± 0.004 Å
• α: 90°
• β: 118.23 ± 0.03°
• γ: 90°
• Cell volume: 3100.5 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7383 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No