Information card for entry 7217744

Structure parameters

• Common name: [Ni9]-(ClO4)2
• Formula: C74 H116 Cl2 N20 Ni9 O52
• Calculated formula: C72 H76 Cl2 N20 Ni9 O52
• SMILES: [Ni]1234(OC5=[N]6[Ni]789([O]=C(N[O]7[Ni]7%10%11[O]16[Ni]16%12([O]2NC(=[O]1)c1c(N)cccc1)[O]17[Ni]27(OC(=[N]81)c1ccccc1[NH2]9)([OH2]6)OC1=[N]6[O]82[Ni]29([O]%12[N]3=C(O2)c2c([NH2]4)cccc2)[O]23[Ni]4%128([O]([Ni]82([OH2])(OC2=[N]3[Ni]36([O]=C(N[O]93)c3c(N)cccc3)([NH2]c3c2cccc3)[NH2]c2c1cccc2)[NH2]c1c(C(O%11)=[N]8[O]%10%12)cccc1)NC(=[O]4)c1c(N)cccc1)[OH2]7)c1ccccc1N)[NH2]c1c5cccc1)[OH2].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC.OC.Cl(=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: 20.0036 ± 0.0007 Å
• b: 25.0628 ± 0.0009 Å
• c: 21.2234 ± 0.0005 Å
• α: 90°
• β: 90.32 ± 0.002°
• γ: 90°
• Cell volume: 10640.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No