Information card for entry 7112538

Structure parameters

• Common name: (Co24(OH)6(C40H44S4O12)6(C9H3O6)8)
• Formula: C312 H294 Co24 O126 S24
• Calculated formula: C312 H294 Co24 O126 S24
• SMILES: c12c3cc(cc1S1(c4c5[O]6[Co]789([O]2[Co]2%10%11%12[O]=S3(=O)c3c%13c(cc(c3)C(C)(C)C)S3(c%14c%15[O]%16[Co]%17%186([O]=S(=O)(c5cc(c4)C(C)(C)C)c%15cc(c%14)C(C)(C)C)[OH]8%10[Co]4%16([O]%11%13)([O]=3)[O]=C(c3cc5C6=[O][Co]8%10%11%13[OH]%14%15[Co]%16%19%20%21[O]%22c%23c%24S(=[O]%16)(=O)c%16c%25[O]%20[Co]%20%26%14([O]8c8c(S(c%14c%27[O]%10[Co]%10%15%22([O]=C(c%15cc%22C%28=[O][Co]%29%30%31%32[O]%33c%34c%35cc(cc%34S%34(c%36c%37[O]%38[Co]%39%40%33([O]=%34)[O]=C(c%33cc%34C%41=[O][Co]%42%43%44%45[O]%46c%47c%48S(c%49c%50[O]%42[Co]%42%51%52([O]%53c%54c(cc(C(C)(C)C)cc%54S%54(c%55c%56[O]%57[Co]%58%59%53([O]=%54)[O]=C(c%53cc(C(=[O]2)O7)cc(C2=[O][Co]7%54%60%61[O]%62c%63c%64cc(cc%63S(c%63c%65[O]7[Co]7%66%67([O]=S(=O)(c%65cc(c%63)C(C)(C)C)c%63c%65c(cc(c%63)C(C)(C)C)S%63(c%68c%69c(S%64(=[O][Co]%64%70%71%62[O]=C(c%62cc(C(=[O][Co]%46%57([O]=S(c%56cc(c%55)C(C)(C)C)(c%47cc(c%48)C(C)(C)C)=O)(O%41)[OH]%45%52%59)O%58)cc(c%62)C(O%39)=[O][Co]%39%41%45%38[O]%38c%46c(cc(cc%46S(=[O]%39)(=O)c%37cc(c%36)C(C)(C)C)C(C)(C)C)S%36(c%37c(c(cc(c%37)C(C)(C)C)S%35(=[O]%30)=O)[O]%29[Co]%38([O]=%36)(O%28)([OH]%32%40%41)[O]=C(c%28cc(C(O%71)=[O][Co]([OH]%617%64)([O]%69%70)([O]%66%65)([O]=%63)[O]=C(c(c3)c5)O%67)cc(C(=[O]%10)O%13)c%28)O%45)=O)O%60)=O)cc(c%68)C(C)(C)C)=O)O2)(=[O]%54)=O)C(C)(C)C)c%53)O%42)=O)S(c%50cc(c%49)C(C)(C)C)(=[O]%51)=O)[O]=C(c2cc(C3=[O][Co]57%10%13[O]%28c%29c%30cc(cc%29S%29(c%32c%35[O]%36[Co]%37%28([O]=%29)(O3)[O]=C(c(c%33)c%34)O[Co]3%28%29%36[O]=S(=O)(c%35cc(c%32)C(C)(C)C)c%32c%33c(cc(c%32)C(C)(C)C)S%32(c%34c(c(S%30(=[O]5)=O)cc(c%34)C(C)(C)C)[O]%10[Co]([O]=C(c(c%22)c%15)O3)([OH]7%37%28)([O]%29%33)([O]=%32)[O]=C(c3cc(C(=[O]%26)O%21)cc(c3)C(=[O]4)O%18)O%13)=O)=O)C(C)(C)C)cc(C(=[O]9)O%17)c2)O%44)(=[O]%43)=O)O%31)=O)C(C)(C)C)O%19)[O]=S(c%23cc(c%24)C(C)(C)C)(c%27cc(c%14)C(C)(C)C)=O)(O%11)=O)cc(cc8S(c%25cc(c%16)C(C)(C)C)(=[O]%20)=O)C(C)(C)C)O6)O%12)=O)[O]=1)=O)C(C)(C)C
• Title of publication: A giant coordination cage based on sulfonylcalix[4]arenes.
• Authors of publication: Du, Shangchao; Hu, Chunhua; Xiao, Ji-Chang; Tan, Huaqiao; Liao, Wuping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 73
• Pages of publication: 9177 - 9179
• a: 26.3094 ± 0.0009 Å
• b: 26.3094 ± 0.0009 Å
• c: 44.152 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30561 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No