Information card for entry 1547894

Structure parameters

• Formula: C208 H168 Cu24 O144 S8
• Calculated formula: C208 H144 Cu24 O144 S8
• SMILES: [Cu]1234([Cu]567([O]=C(O1)c1cc(O)cc(c1)C1=[O][Cu]89%10([Cu]%11%12([O]=C(O8)c8cc(O)cc(c8)C8=[O][Cu]%13%14%15([Cu]%16%17([O]=C(O%13)c%13cc(O)cc(c%13)C%13=[O][Cu]%18%19%20([Cu]%21([O]=C(O%18)c%18cc(O)cc(C(=[O]2)O5)c%18)(O%13)(OC(=[O]%19)c2cc(O)cc(c2)C2=[O][Cu]5%13%18([Cu]%19(O2)([O]=C(O5)c2cc(O)cc(c2)C2=[O][Cu]5%22%23([Cu]%24%25([O]=C(O5)c5cc(O)cc(c5)C5=[O][Cu]%26%27%28([Cu]%29([O]=C(O%26)c%26cc(O)cc(c%26)C%26=[O][Cu]%30%31%32([Cu]%33([O]=C(O%30)c%30cc(O)cc(c%30)C%30=[O][Cu]%34%35%36([Cu]([O]=C(O%34)c%34cc(O)cc(C(=[O]%22)O%24)c%34)(O%30)(OC(=[O]%35)c%22cc(O)cc(c%22)C%22=[O][Cu]%24%30%34([Cu]([O]=C(O%24)c%24cc(O)cc(C(=[O]9)O%11)c%24)(OC(=[O]%30)c9cc(O)cc(c9)C(=[O]%32)O%33)(O%22)([O]=C(O%34)c9cc(O)cc(C(O4)=[O]7)c9)[OH2])[OH2])([O]=C(O%36)c4cc(O)cc(C7=[O][Cu]9%11%22([Cu]([O]=C(O9)c9cc(O)cc(C(=[O]%14)O%16)c9)(OC(=[O]%11)c9cc(O)cc(C(O%23)=[O]%25)c9)(O7)([O]=C(O%22)c7cc(O)cc(c7)C(O%10)=[O]%12)[OH2])[OH2])c4)[OH2])[O]=S(C)C)(O%26)([O]=C(O%31)c4cc(O)cc(c4)C4=[O][Cu]79%10([Cu]([O]=C(O7)c7cc(O)cc(C(=[O]3)O6)c7)(OC(=[O]9)c3cc(O)cc(c3)C(=[O]%28)O%29)(O4)([O]=C(O%10)c3cc(O)cc(C(O%20)=[O]%21)c3)[OH2])[OH2])[OH2])[O]=S(C)C)(O5)([O]=C(O%27)c3cc(O)cc(c3)C(=[O]%13)O%19)[OH2])[O]=S(C)C)(O2)[OH2])[O]=S(C)C)([O]=C(O%18)c2cc(O)cc(C(O%15)=[O]%17)c2)[OH2])[OH2])[OH2])[O]=S(C)C)(O8)[OH2])[O]=S(C)C)(O1)[OH2])[O]=S(C)C)[OH2])[O]=S(C)C
• Title of publication: Evolution of form in metal–organic frameworks
• Authors of publication: Jiyoung Lee; Ja Hun Kwak; Wonyoung Choe
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 14070
• a: 28.535 ± 0.004 Å
• b: 28.535 ± 0.004 Å
• c: 39.508 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32169 ± 9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2814
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.70001 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No