Information card for entry 7105660

Structure parameters

• Formula: C456 H624 Cu24 O120 Si24
• Calculated formula: C456 H576 Cu24 O120 Si24
• SMILES: C12c3cc(cc(c3)C3=[O][Cu]456(OC7=[O][Cu]84(O3)([OH2])[O]=C(c3cc(cc(C4=[O][Cu]9%10%11(OC%12=[O][Cu]%139(O4)([OH2])[O]=C(c4cc(cc(c4)C4=[O][Cu]9%14%15([O]=C%16c%17cc(cc(C%18=[O][Cu]%19%20%21([O]=C%22c%23cc(cc(c%23)C%23=[O][Cu]%24%25%26([O]=C%27c%28cc(cc(C%29=[O][Cu]%30%31%32([O]=C%33O[Cu]%30(O%29)([OH2])([O]=C(c%29cc(cc(c%29)C%29=[O][Cu]%30%34%35([O]=C%36c%37cc(cc(C%38=[O][Cu]%39%40%41([O]=C%42c%43cc(cc(c%43)C%43=[O][Cu]%44%45%46([O]=C%47c%48cc(cc(C%49=[O][Cu]%50%51%52([O]=C(O[Cu]%50(O%49)([OH2])([O]=C(c%49cc(cc(c%49)C%49=[O][Cu]%50%53%54([O]=C(c%55cc(cc(C%56=[O][Cu]%57%58(O1)([O]=C1O[Cu]%57(O2)([OH2])(O%56)[O]=C(O%58)c2cc(C(=[O]%19)O[Cu]%20(O%22)([OH2])(O%18)[O]=C(O%21)c%18cc(C(=[O]%39)O[Cu]%40(O%42)([OH2])(O%38)[O]=C(O%41)c%19cc1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%19)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%18)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2)[OH2])c%55)C#C[Si](C(C)C)(C(C)C)C(C)C)O[Cu]%54(O%49)([O]=C(O%50)c1cc(C(=[O]%45)O[Cu]%46(O%43)(O%47)([O]=C(O%44)c2cc(C(O%34)=[O][Cu]%35(O%29)(O%36)([O]=C(O%30)c%18cc(C(O%25)=[O][Cu]%26(O%23)(O%27)([O]=C(O%24)c%19cc(C(O%14)=[O][Cu]%15(O4)(O%16)([O]=C(O9)c4cc(C(=[O]6)O8)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4)[OH2])cc(c%19)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%18)[OH2])cc(c2)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)([O]=C(O%53)c1cc7cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)[OH2])[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%51)OC(=[O]%52)c1cc%33cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)c1cc(C(=[O]%11)O%13)cc(c1)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%48)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%37)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%31)[O]=C(O%32)c1cc%12cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)[OH2])c%28)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%17)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%10)[OH2])c3)C#C[Si](C(C)C)(C(C)C)C(C)C)O5)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Thermosensitive gating effect and selective gas adsorption in a porous coordination nanocage.
• Authors of publication: Zhao, Dan; Yuan, Daqiang; Krishna, Rajamani; van Baten, Jasper M.; Zhou, Hong-Cai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 7352 - 7354
• a: 51.642 ± 0.005 Å
• b: 51.642 ± 0.005 Å
• c: 33.245 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 76783 ± 14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.4749
• Residual factor for significantly intense reflections: 0.4492
• Weighted residual factors for significantly intense reflections: 0.7748
• Weighted residual factors for all reflections included in the refinement: 0.7951
• Goodness-of-fit parameter for all reflections included in the refinement: 3.422
• Diffraction radiation wavelength: 0.42318 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No