Information card for entry 7217743

Structure parameters

• Common name: Ni9-SO4.29H2O
• Chemical name: Ni9-SO4
• Formula: C70 H130 N20 Ni9 O57 S
• Calculated formula: C70 H68 N20 Ni9 O28 S
• SMILES: c12ccccc1C1=[N]3[O]45[Ni]678[O]9%10[Ni]%11%12%13(OC%14=[N]%10[Ni]%103([NH2]2)([NH2]c2ccccc%142)[O]6NC(=[O]%10)c2c(N)cccc2)[OH2][Ni]2349[O]4[N]6=C(O[Ni]9%104[O]4%14[N]%15=C%16c%17c(cccc%17)[NH2][Ni]%17%18%15([NH2]c%15ccccc%15C(O%12)=[N]%17[O]%13%10[Ni]%10%13%14([O]7[N]7=C(O8)c8c([NH2][Ni]47(O%16)([O]%13[N]=C(O%10)c4c(N)cccc4)[OH2])cccc8)[OH2]%11)[O]9[N]=C(O%18)c4c(N)cccc4)c4c([NH2][Ni]56([O]3[N]=C(O2)c2c(N)cccc2)(O1)[OH2])cccc4.S(=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: 29.1847 ± 0.0011 Å
• b: 21.2385 ± 0.0007 Å
• c: 19.7536 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12244.1 ± 0.7 ų
• Cell temperature: 214 ± 0.9 K
• Ambient diffraction temperature: 214 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No