Information card for entry 7214648

Structure parameters

• Common name: ((CH3)4N)4 ((Co4Cl(C40H44O4S4))4 (C8H4O4)8
• Formula: C240 H256 Cl4 Co16 N4 O48 S16
• Calculated formula: C224 H208 Cl4 Co16 O48 S16
• SMILES: c12c3cc(C(C)(C)C)cc1[S]1[Co]4567[O]2[Co]289%10[O]%11c%12c(cc(cc%12[S]38)C(C)(C)C)[S]3[Co]8%12%13%11[Cl]59[Co]59%11([O]=C(O8)c8cccc(c8)C8=[O][Co]%14%15%16%17[O]%18c%19c%20cc(cc%19[S]%19c%21c%22c(cc(c%21)C(C)(C)C)[S]%21c%23c%24c([S]%25c%26c([O]%14[Co]%14%27%25([O]=C(O[Co]%25%28%21([Cl]%17%14[Co]%14%18%19([O]=C(O%15)c%15cccc(C%17=[O][Co]%18%19%21%29[O]%30c%31c%32cc(cc%31[S]%31c%33c%34c(cc(c%33)C(C)(C)C)[S]%33c%35c%36c(cc(c%35)C(C)(C)C)[S]%35c%37c([O]%18[Co]%18%38%39%35[O]%36[Co]%35%36%33([O]%34[Co]%30%31([O]=C(O%35)c%30cccc(c%30)C(=[O]%28)O%14)(O%17)[Cl]%29%39%36)[O]=C(O%38)c%14cccc(C%17=[O][Co]%28%29%30%31[Cl]%33%34[Co]%35%36%38([O]%39c%40c%41cc(cc%40[S]%40c%42c%43c(cc(c%42)C(C)(C)C)[S]%42c%44c(c(cc(c%44)C(C)(C)C)[S]%31c%31c(c([S]%35%41)cc(c%31)C(C)(C)C)[O]%29%36)[O]%28[Co]%28%34%42([O]%43[Co]%33%39%40([O]=C(O%28)c%28cccc(c%28)C(=[O]9)O7)OC(=[O]%38)c7cc(C(O%19)=[O]%18)ccc7)[O]=C(O%30)c7cc(C(O2)=[O]4)ccc7)C(C)(C)C)O%17)c%14)c([S]%21%32)cc(c%37)C(C)(C)C)C(C)(C)C)c%15)[O]%22%25)[O]%24%27)c2cccc(c2)C(O%10)=[O]%13)O8)c([S]%16%20)cc(c%26)C(C)(C)C)cc(c%23)C(C)(C)C)C(C)(C)C)[O]6c2c(cc(cc12)C(C)(C)C)[S]%11c1c(c3cc(c1)C(C)(C)C)[O]%125
• 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: 21.3405 ± 0.0005 Å
• b: 30.1083 ± 0.0006 Å
• c: 30.8273 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19807.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No