Information card for entry 4120671

Structure parameters

• Formula: C156 H188 F24 Ir8 N20 Ni4 O58 S8
• Calculated formula: C156 H160 F24 Ir8 N20 Ni4 O58 S8
• SMILES: c12ccc(cc2)[N]2=C3O[Ni]456(OC3=[O][Ir]37892([c]2([c]7([c]9([c]8([c]32C)C)C)C)C)[n]2cc[n](cc2)[Ir]23789([N]%10=C%11O[Ni]%12([n]%13cc[n]4cc%13)([O]=C4C(=[N]%13c%14ccc(cc%14)[N]%14=C%15O[Ni]%16%17%18(OC%15=[O][Ir]%15%19%20%21%14([n]%14cc[n](cc%14)[Ir]%14%22%23%24%25([N](=C%26O[Ni]%27([n]%28cc[n]%16cc%28)([O]=C%16C(=[N]1[Ir]1%28%29%30([n]%31cc[n](cc%31)[Ir]%31%32%33%34%35([N](c%36ccc%10cc%36)=C(C(=[O]%35)O%17)O%18)[c]%10([c]%31([c]%32([c]%33([c]%34%10C)C)C)C)C)(O%16)[c]%10([c]1([c]%28([c]%29([c]%30%10C)C)C)C)C)O%27)(OC%26=[O]%14)[OH]C)c1ccc([N]%10=C(C(=[O][Ir]%14%16%17%18%10([n]%10cc[n](cc%10)[Ir]%10%26%27%28%13(O4)[c]4([c]%10([c]%26([c]%27([c]%284C)C)C)C)C)[c]4([c]%14([c]%16([c]%17([c]%184C)C)C)C)C)O5)O6)cc1)[c]1([c]%22([c]%23([c]%24([c]%251C)C)C)C)C)[c]1([c]%21([c]%20([c]%19([c]%151C)C)C)C)C)[OH2])O%12)(OC%11=[O]2)[OH]C)[c]1([c]3([c]7([c]8([c]91C)C)C)C)C)[OH2].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].CO.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].CO.O.O
• Title of publication: Stepwise Construction of Discrete Heterometallic Coordination Cages Based on Self-Sorting Strategy.
• Authors of publication: Li, Hao; Han, Ying-Feng; Lin, Yue-Jian; Guo, Zi-Wei; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 2982
• a: 18.2183 ± 0.0008 Å
• b: 21.039 ± 0.0009 Å
• c: 27.5149 ± 0.0011 Å
• α: 90°
• β: 92.989 ± 0.003°
• γ: 90°
• Cell volume: 10532 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2356
• Weighted residual factors for all reflections included in the refinement: 0.2676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No