Information card for entry 4117310

Structure parameters

• Formula: C72 H127 B3 F12 N12 Ni20 O64
• Calculated formula: C72 H120 B3 F12 N12 Ni20 O63
• SMILES: [B](F)(F)(F)[F-].C12C=CC3[O]4[Ni]5678[OH]9[Ni]%10%11%12%13[O]%14C%15C=CC%16[O]%17[Ni]%18%19%20%21[OH]%22[Ni]%23%24%25%26[O]1[Ni]14([NH](C)C)([OH]5%23)[O]=C4C=CC5[O]%23[Ni]%27%28%29%30[OH]%31[Ni]%32%33%34%35[O]%36C%37C=CC%38[O]%39[Ni]%40%41%42%43[OH]%44[Ni]%45%46%47%48[OH]%27[Ni]%27%49([NH](C)C)([O]%45C%45C=CC([O]%29%49)=[O][Ni]%29%31([NH](C)C)([O]=%37)[O]%35C%31C=CC([O]%30%29)=[O][Ni]%23([NH](C)C)([OH]%24%28)([O]4%25)[O]=C4C=CC([O]%21[Ni]%22([NH](C)C)([O]=2)([O]4%26)[O]=%16)=[O][Ni]2([NH](C)C)([OH]%19%33)([O]%34C4C=CC([O]%202)=[O][Ni]%14%17([NH](C)C)([OH]%10%18)[O]=C2C=CC([O]%42[Ni]%10([NH](C)C)([OH]%11%41)([O]2%12)[O]=C2C=CC([O]8[Ni]9([NH](C)C)([O]=%15)([O]2%13)[O]=3)=[O][Ni]2([O]%46C(C=CC([O]72)=[O]1)=[O]%27)([NH](C)C)([OH]6%47)[O]=C1C=CC([O]%43[Ni]%44([NH](C)C)([O]=%45)([O]1%48)[O]=%38)=[O]%10)=[O][Ni]%36%39([NH](C)C)([OH]%32%40)[O]=4)[O]=%31)[O]=5.O.[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-].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: 18.9569 ± 0.0002 Å
• b: 18.9569 ± 0.0002 Å
• c: 18.9569 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6812.43 ± 0.12 ų
• Cell temperature: 150 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.3163
• Weighted residual factors for all reflections included in the refinement: 0.3326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No