Information card for entry 4120669

Structure parameters

• Formula: C192 H348 Cu4 F24 Ir8 N16 O114 S8
• Calculated formula: C166 H168 Cu4 F18 Ir8 N16 O46 S6
• SMILES: C12=[O][Ir]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[N]3=C2O[Cu]2(O1)(OS(=O)(=O)C(F)(F)F)([O]=C1C(=[N]4c5ccc(cc5)[N]5=C6C8=[O][Ir]9%10%11%125([n]5ccc(cc5)c5cc[n](cc5)[Ir]5%13%14%15%16([N]%17=C%18O[Cu]%19(OC%18=[O]5)([O]=C5C(=[N](c%18ccc([N]%20=C%21O[Cu]%22(OC%21=[O][Ir]%21%23%24%25%20([n]%20ccc(c%26cc[n]7cc%26)cc%20)[c]7([c]%25([c]%24([c]%23([c]%217C)C)C)C)C)([O]=C7C(=[N](c%20ccc%17cc%20)[Ir]%17%20%21%23([n]%24ccc(c%25cc[n](cc%25)[Ir]%25%26%27%28%29([N](=C%30C(=[O]%25)O[Cu](O8)(O6)(O%30)(OS(=O)(=O)C(F)(F)F)[OH2])c6ccc3cc6)[c]3([c]%26([c]%27([c]%28([c]%293C)C)C)C)C)cc%24)([c]3([c]%17([c]%20([c]%21([c]%233C)C)C)C)C)O7)O%22)(OS(=O)(=O)C(F)(F)F)[OH2])cc%18)[Ir]3678([n]%17ccc(c%18cc[n](cc%18)[Ir]%18%20%21%224(O1)[c]1([c]%18([c]%20([c]%21([c]%221C)C)C)C)C)cc%17)([c]1([c]3([c]6([c]7([c]81C)C)C)C)C)O5)O%19)(OS(=O)(C(F)(F)F)=O)[OH2])[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)O2)[OH2].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=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: 34.111 ± 0.006 Å
• b: 34.111 ± 0.006 Å
• c: 22.396 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26059 ± 8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 118
• Hermann-Mauguin space group symbol: P -4 n 2
• Hall space group symbol: P -4 -2n
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No