Information card for entry 7217742

Structure parameters

• Common name: [Ni5(L)4(py)5](ClO4)2.1H2O
• Formula: C61 H67 Cl2 N13 Ni5 O17
• Calculated formula: C61 H65 Cl2 N13 Ni5 O17
• SMILES: [Ni]123([n]4ccccc4)[O]4[Ni]56([N](C)(C)c7ccccc7C7=[N]5[O]1[Ni]1([N](C)(C)c5ccccc5C5=[N]1[O]2[Ni]1([N](C)(C)c2ccccc2C2=[N]1[O]3[Ni]1([N](C)(C)c3ccccc3C(=[N]41)O6)([n]1ccccc1)O2)([n]1ccccc1)([n]1ccccc1)O5)O7)[n]1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: High Nuclearity Ni(II) Cages from Hydroxamate Ligands
• Authors of publication: jones, leigh Fon; McDonald, Cecelia; Brechin, Euan Kenneth; Sanz, Sergio; Rajaraman, Gopalan; Singh, Mukesh Kumar; Gaynor, Declan
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 14.6573 ± 0.0004 Å
• b: 15.1811 ± 0.0004 Å
• c: 29.7812 ± 0.0011 Å
• α: 90°
• β: 93.552 ± 0.003°
• γ: 90°
• Cell volume: 6614 ± 0.4 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: 0.0854
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No