Information card for entry 7214649

Structure parameters

• Common name: ((CH3)4N)4 ((Co4Cl(C40H44O4S4))4 (C7NH3O4)8
• Formula: C232 H248 Cl4 Co16 N12 O48 S16
• Calculated formula: C216 H200 Cl4 Co16 N8 O48 S16
• SMILES: c12c3cc(cc1[S]1[Co]4567[O]2[Co]289%10[O]=C(O4)c4nc(C%11=[O][Co]%12%13%14%15[O]%16c%17c%18cc(cc%17[S]%17c%19c%20c([S]%21c%22c%23c(cc(c%22)C(C)(C)C)[S]%22c%24c(c([S]%13%18)cc(c%24)C(C)(C)C)[O]%15[Co]%13%15%22([O]%23[Co]%18%22%23%21[O]=C(O%13)c%13nc(C(=[O][Co]%21%24%25%26[Cl]58[Co]58%27([O]%21c%21c(cc(cc%21[S]5c5c(c([S]32)cc(c5)C(C)(C)C)[O]98)C(C)(C)C)[S]%25c2c(c1cc(c2)C(C)(C)C)[O]6%26)[O]=C(O%24)c1nc(C2=[O][Co]3568[O]9c%21c%24cc(cc%21[S]%21c%25c%26c([S]%28c%29c%30c(cc(c%29)C(C)(C)C)[S]%29c%31c(c([S]5%24)cc(c%31)C(C)(C)C)[O]8[Co]58%29([O]%30[Co]%24%29%28(OC(=[O]5)c5nc(C(O%10)=[O]%27)ccc5)[Cl]68[Co]59%21([O]=C(O3)c3nc(C6=[O][Co]89%10%21[O]%27c%28c%30cc(cc%28[S]%28c%31c%32c([S]%33c%34c%35c(cc(c%34)C(C)(C)C)[S]%34c%36c(c([S]9%30)cc(c%36)C(C)(C)C)[O]%21[Co]9%21%34([O]%35[Co]%30%34%33([O]=C(O9)c9nc(C(=[O]%29)O5)ccc9)[Cl]%10%21[Co]5%27%28([O]=C(O8)c8nc(C(O%23)=[O][Co]%16%17([O]=C(O%12)c9nc(C(O%34)=[O]5)ccc9)([Cl]%14%15%18)[O]%20%22)ccc8)[O]%32%30)O6)cc(c%31)C(C)(C)C)C(C)(C)C)ccc3)[O]%26%24)O2)cc(c%25)C(C)(C)C)C(C)(C)C)ccc1)O7)ccc%13)O%11)cc(c%19)C(C)(C)C)C(C)(C)C)ccc4)C(C)(C)C
• Title of publication: Bridging calixarene-based {Co4} units into a square or belt with aromatic dicarboxylic acids
• Authors of publication: Liu, Mei; Liao, Wuping
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5727
• a: 30.1467 ± 0.0013 Å
• b: 30.1467 ± 0.0013 Å
• c: 21.2135 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19279.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No