Information card for entry 4340353

Structure parameters

• Common name: {[Co4(C40H44S4O4)(Cl)]2[Co4(C40H44S4O4)(SO4)]4(C12H6O4N2)8} 2-
• Formula: C336 H312 Cl2 Co24 N16 O72 S28
• Calculated formula: C336 H312 Cl2 Co24 N16 O72 S28
• SMILES: [Co]12345[S]6c7c8[O]2[Co]29%10%11[S](c8cc(c7)C(C)(C)C)c7c8[O]9[Co]9%12%13%14[S](c%15c%16[O]%12[Co]%12%17([S](c%18c([O]3%12)c6cc(c%18)C(C)(C)C)c%16cc(c%15)C(C)(C)C)([Cl]129)[O]=C(O4)c1cc2[n]([Co]3469[S]%12c%15c%16[O]4[Co]4%18[S](c%16cc(c%15)C(C)(C)C)c%15c%16[O]4[Co]4%19%20%21[S](c%16cc(c%15)C(C)(C)C)c%15c%16[O]4[Co]4([S](c%16cc(c%15)C(C)(C)C)c%15c([O]34)c%12cc(c%15)C(C)(C)C)(OC(=O)c3cc4[n]([Co]%12%15%16([S]%22c%23c%24[O]%12[Co]%12%25%26[S](c%27c%28[O]%12[Co]%12%29%30%31[S](c%32c%33[O]%12[Co]%12([S](c%33cc(c%32)C(C)(C)C)c%32c([O]%15%12)c%22cc(c%32)C(C)(C)C)(OC(=O)c%12cc%15[n]([Co]%22%32%33([S]%34c%35c%36[O]%22[Co]%22%37%38[S](c%36cc(c%35)C(C)(C)C)c%35c%36[O]%22[Co]%22%39%40%41[S](c%42c%43[O]%22[Co]%22%44([S](c%45c([O]%32%22)c%34cc(c%45)C(C)(C)C)c%43cc(c%42)C(C)(C)C)([O]=C(O%44)c%22cc%32[n]([Co]%34%42%43([S]%44c%45c%46[O]%34[Co]%34%47([S](c%48c%49[O]%34[Co]%34%50%51%52[S](c%49cc(c%48)C(C)(C)C)c%48c%49[O]%34[Co]%34([S](c%53c([O]%42%34)c%44cc(c%53)C(C)(C)C)c%49cc(c%48)C(C)(C)C)([O]%43S(=O)(=[O]%50)O%47)OC(=O)c%34cc([n]%41cc%34)c%34[n]%40ccc(C%40=[O][Co]%41%42%43%44[S]%47c%48c%49[O]%42[Co]%42%50%53([S](c%54c%55[O]%50[Co]%50%56%57([S](c%55cc(c%54)C(C)(C)C)c%54c%55[O]%56[Co]%56([S](c%58c([O]%43%56)c%47cc(c%58)C(C)(C)C)c%55cc(c%54)C(C)(C)C)([Cl]%41%42%50)([O]=C(O%44)c%41cc([n]%30cc%41)c%30[n]%31ccc(c%30)C(=O)O%37)[O]=C(O%57)c%30cc([n]%20cc%30)c%20[n]%21ccc(c%20)C(=O)O%25)[O]=C(O%53)c%20cc[n]%52c(c%20)c%20[n]%51ccc(c%20)C(=O)O%18)c%49cc(c%48)C(C)(C)C)O%40)c%34)c%46cc(c%45)C(C)(C)C)OC(=O)c%18cc2[n]9cc%18)[n]2c%32cc(C(=[O]%14)O%17)cc2)cc%22)[O]=S(O%33)([O]%38%39)=O)c%36cc(c%35)C(C)(C)C)[n]2ccc(C(=[O]%11)O%13)cc%152)cc%12)[O]=S([O]%16%26)(O%29)=O)c%28cc(c%27)C(C)(C)C)c%24cc(c%23)C(C)(C)C)[n]2c4cc(C(=[O]5)O%10)cc2)cc3)[O]=S(=O)(O%19)O6)cc1)c8cc(c7)C(C)(C)C
• Title of publication: Two Elongated Octahedral Coordination Cages Constructed by M4-TC4A Secondary Building Units (M = Co(II) and Fe(II)) and 2,2'-Bipyridine-4,4'-dicarboxylic Acids.
• Authors of publication: Tan, Huaqiao; Du, Shangchao; Bi, Yanfeng; Liao, Wuping
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7083 - 7085
• a: 31.658 ± 0.003 Å
• b: 36.128 ± 0.003 Å
• c: 45.154 ± 0.004 Å
• α: 90°
• β: 108.341 ± 0.002°
• γ: 90°
• Cell volume: 49021 ± 8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No