Information card for entry 7217741

Structure parameters

• Common name: Ni5-MeOH
• Chemical name: Ni5(1)-MeOH
• Formula: C42 H64 Cl2 N8 Ni5 O22
• Calculated formula: C42 H64 Cl2 N8 Ni5 O22
• SMILES: C12c3c([N](C)([Ni]45[N]=1[O]1[Ni]67([O]4[N]4=C(O5)c5ccccc5[N](C)(C)[Ni]54([O]6[N]4=C(c6ccccc6[N](C)(C)[Ni]64[O]7[N]4=C(O6)c6ccccc6[N](C)(C)[Ni]14(O2)[OH]C)O5)[OH]C)([OH]C)[OH]C)C)cccc3.[O-]Cl(=O)(=O)=O.CO.[O-]Cl(=O)(=O)=O.CO
• 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: 11.191 ± 0.002 Å
• b: 12.389 ± 0.003 Å
• c: 12.401 ± 0.003 Å
• α: 70.12 ± 0.03°
• β: 63.48 ± 0.03°
• γ: 64.17 ± 0.03°
• Cell volume: 1361.9 ± 0.7 ų
• Cell temperature: 150.1 ± 0.2 K
• Ambient diffraction temperature: 150.1 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No