Information card for entry 4117309

Structure parameters

• Formula: C72 H145 B3 Co20 F12 N12 O73
• Calculated formula: C72 H120 B3 Co20 F12 N12 O72
• SMILES: C12C=CC3=[O][Co]456([NH](C)C)[O]=C7C=CC8=[O][Co]9%10([O]=1)([NH](C)C)[OH]1[Co]%11%12%13%14[OH]%15[Co]%16%17%18([NH](C)C)[O]%13C%13C=C%19=[O][Co]%20%21%22([NH](C)C)[O]%23C%24C=CC%25=[O][Co]%26%27%28([NH](C)C)[O]=C%29C=CC%30=[O][Co]%31%32([O]=%24)([NH](C)C)[OH]%24[Co]%33%34%35%23[OH]%23[Co]%36%37%38([NH](C)C)[O]=C([O]%31%35)C=CC%31=[O][Co]%35%39%40([NH](C)C)[OH]%41[Co]%42%43%44([OH]5[Co]5%45%23([O]4C(C=CC(=[O]%35)[O]6%44)=[O]%36)[OH]%14[Co]([O]2%12)([O]=%13)([NH](C)C)([O]=C(C=CC(=[O]%22)[O]%34%37)[O]%385)[O]3%45)[O]7[Co]234([NH](C)C)[OH]%42[Co]561([O]38)[OH]1[Co]38%12%13[O]%29[Co]%14%22([NH](C)C)([OH]%13[Co]%24%41([O]%30%14)([O]%40C(C=CC(=[O]4)[O]%39%43)=[O]%22)[O]%32%31)[O]=C7C=CC(=[O]2)[O]5[Co]1([NH](C)C)([O]=C(C=CC(=[O]%18)[O]%26[Co]%15([OH]3%27)([OH]%21%33)([O]%20%25)[O]%16%19)[O]8%28)([O]=C(C=CC(=[O]%17)[O]%10%11)[O]96)[O]%127.[B](F)(F)(F)[F-].O.O.O.O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.O.O
• Title of publication: Nanospheric [M20(OH)12(maleate)12(Me2NH)12]4+ Clusters (M = Co, Ni) with Oh Symmetry
• Authors of publication: Liu-Cheng Gui; Xiu-Jian Wang; Qing-Ling Ni; Miao Wang; Fu-Pei Liang; Hua-Hong Zou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 852 - 854
• a: 19.2247 ± 0.0007 Å
• b: 19.2247 ± 0.0007 Å
• c: 19.2247 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7105.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 223
• Hermann-Mauguin space group symbol: P m -3 n
• Hall space group symbol: -P 4n 2 3
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No