Information card for entry 4350760

Structure parameters

• Formula: C120 H76 Fe12 Gd4 O62 S24
• Calculated formula: C120 H72 Fe12 Gd4 O62 S24
• SMILES: C1(c2ccsc2)=[O][Fe]2345[O]67[Gd]89%10%11([O]%12%13[Fe]%14%15%16%17[O]=C(c%18cscc%18)O[Fe]%18%19%20%21[O]%22%23[Fe]%24%25%26%27[O]%28[Fe]%29%30%12([O]%12[Gd]%31%32%33%13([O]=C(c%13cscc%13)O8)([O]%14C(c8ccsc8)=[O][Fe]8%13%14([O]%34%32[Fe]%32%35%28([O]%368[Fe]8%28%37([O]%13[Fe]%34([O]%328)([O]=C(c8ccsc8)O%33)(OC(c8cscc8)=[O]%37)[O]=C(c8ccsc8)O%31)[O]=C(c8ccsc8)O[Gd]8%23%36([O]=C(c%13cscc%13)O[Gd]%13%23%31%32%22([O]%22%33[Fe]6([O]%15%19)([O]3[Fe]%22([O]2[Fe]7%33([O]%25%30)([O]=C(c2cscc2)[O]%11%29)[O]=C(c2cscc2)[O]%24%32)(OC(c2ccsc2)=[O]%23)([O]=C(c2cscc2)O5)OC(c2ccsc2)=[O]%31)([O]=C(c2cscc2)[O]%21%13)[O]=C(c2ccsc2)[O]%10%17)[O]=C(c2cscc2)O8)([O]%26C(c2ccsc2)=[O]%35)([O]=C(c2ccsc2)O%28)[O]%18C(c2cscc2)=[O]%14)[O]=C%12c2cscc2)[O]%16%20)[O]=C(c2cscc2)O9)[O]=C(c2cscc2)O%27)(O1)[O]=C(c1ccsc1)O4
• Title of publication: Tuning the magnetic behaviors in [FeIII12LnIII4] clusters with aromatic carboxylate ligands
• Authors of publication: Liu, Sui-Jun; Zeng, Yong-Fei; Xue, Li; Han, Song-De; Jia, Ji-Min; Hu, Tong-Liang; Bu, Xian-He
• Journal of publication: Inorg. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 200
• a: 29.688 ± 0.006 Å
• b: 27.889 ± 0.006 Å
• c: 20.013 ± 0.004 Å
• α: 90°
• β: 95.96 ± 0.03°
• γ: 90°
• Cell volume: 16481 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No