Information card for entry 4340352

Structure parameters

• Common name: {[Fe4(C40H44S4O4)(Cl)]2[Fe4(C40H44S4O4)(SO4)]4(C12H6O4N2)8} 2-
• Formula: C336 H312 Cl2 Fe24 N16 O72 S28
• Calculated formula: C336 H312 Cl2 Fe24 N16 O72 S28
• SMILES: [Fe]12345[S]6c7c8[O]2[Fe]29%10%11[S](c8cc(c7)C(C)(C)C)c7c8[O]9[Fe]9%12%13%14[S](c%15c%16[O]%12[Fe]%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]([Fe]3469[S]%12c%15c%16[O]4[Fe]4%18%19[S](c%16cc(c%15)C(C)(C)C)c%15c%16[O]4[Fe]4%20%21%22[S](c%16cc(c%15)C(C)(C)C)c%15c%16[O]4[Fe]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]([Fe]%12%15%16([S]%23c%24c%25[O]%12[Fe]%12%26%27[S](c%28c%29[O]%12[Fe]%12%30%31%32[S](c%33c%34[O]%12[Fe]%12([S](c%34cc(c%33)C(C)(C)C)c%33c([O]%15%12)c%23cc(c%33)C(C)(C)C)(OC(=O)c%12cc%15[n]([Fe]%23%33%34([S]%35c%36c%37[O]%23[Fe]%23%38%39[S](c%37cc(c%36)C(C)(C)C)c%36c%37[O]%23[Fe]%23%40%41%42[S](c%43c%44[O]%23[Fe]%23([S](c%45c([O]%33%23)c%35cc(c%45)C(C)(C)C)c%44cc(c%43)C(C)(C)C)(OC(=O)c%23cc%33[n]([Fe]%35%43%44([S]%45c%46c%47[O]%35[Fe]%35%48([S](c%49c%50[O]%35[Fe]%35%51%52%53[S](c%50cc(c%49)C(C)(C)C)c%49c%50[O]%35[Fe]%35([S](c%54c([O]%43%35)c%45cc(c%54)C(C)(C)C)c%50cc(c%49)C(C)(C)C)([O]%44S(=O)(=[O]%51)O%48)OC(=O)c%35cc([n]%42cc%35)c%35[n]%41ccc(C%41=[O][Fe]%42%43%44%45[S]%48c%49c%50[O]%43[Fe]%43%51%54([S](c%55c%56[O]%51[Fe]%51%57%58([S](c%56cc(c%55)C(C)(C)C)c%55c%56[O]%57[Fe]%57([S](c%59c([O]%44%57)c%48cc(c%59)C(C)(C)C)c%56cc(c%55)C(C)(C)C)([Cl]%42%43%51)([O]=C(O%45)c%42cc([n]%31cc%42)c%31[n]%32ccc(c%31)C(=O)O%38)OC(=[O]%58)c%31cc([n]%21cc%31)c%21[n]%22ccc(c%21)C(=O)O%26)[O]=C(O%54)c%21cc[n]%53c(c%21)c%21[n]%52ccc(c%21)C(=O)O%18)c%50cc(c%49)C(C)(C)C)O%41)c%35)c%47cc(c%46)C(C)(C)C)OC(=O)c%18cc2[n]9cc%18)[n]2c%33cc(C(=[O]%14)O%17)cc2)cc%23)[O]=S(O%34)([O]%39%40)=O)c%37cc(c%36)C(C)(C)C)[n]2ccc(C(=[O]%11)O%13)cc%152)cc%12)[O]=S([O]%16%27)(O%30)=O)c%29cc(c%28)C(C)(C)C)c%25cc(c%24)C(C)(C)C)[n]2c4cc(C(=[O]5)O%10)cc2)cc3)[O]=S(=O)(O%20)[O]6%19)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: 31.879 ± 0.002 Å
• b: 36.385 ± 0.003 Å
• c: 45.373 ± 0.004 Å
• α: 90°
• β: 108.367 ± 0.002°
• γ: 90°
• Cell volume: 49948 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1208
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2612
• 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