Information card for entry 4350758

Structure parameters

• Formula: C120 H72 Fe12 La4 O62 S24
• Calculated formula: C120 H72 Fe12 La4 O62 S24
• SMILES: C1(c2ccsc2)=[O][La]234567[O]89[Fe]%10%11%12%13[O]%14[Fe]%15%16%17([O]%10[Fe]%10%18%19%20[O]%21%22[Fe]%23%24%25%26[O]%27[Fe]%28%29%30%31[O]%10%23[La]%10%23%32%33([O]%16C(c%16ccsc%16)=[O]%20)([O]=C(c%16cscc%16)O%29)(OC(c%16ccsc%16)=[O]%30)[O]%16%17[Fe]%17%20%29([O]%25[Fe]%259([O](C(c9cscc9)=[O]%24)[La]98%22(O1)([O]%11C(c1cscc1)=[O]%19)([O]=C(c1cscc1)O[Fe]%21%27([O]%18%28)([O]=C(c1cscc1)O%31)OC(c1ccsc1)=[O]9)[O]=C(c1cscc1)O3)([O]%17[Fe]138([O]9%11[Fe]%17%18%14([O]=C(c%19cscc%19)[O]2%12)[O]2[Fe]%12([O]41%18)([O]3[Fe]192([O]=C(c2cscc2)O[La]%23%16%11([O]=C(c2ccsc2)O%10)([O]%20C(c2cscc2)=[O]8)([O]=C(c2ccsc2)O1)([O]%15C(c1cscc1)=[O]%17)[O]=C(c1cscc1)O%33)[O]=C(c1cscc1)O%12)(OC(c1cscc1)=[O]6)[O]=C(c1ccsc1)O7)[O]=C(c1ccsc1)[O]5%25)[O]=C(c1ccsc1)O%29)[O]%32C(c1cscc1)=[O]%26)[O]=C(c1ccsc1)O%13
• 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: 29.727 ± 0.006 Å
• b: 27.89 ± 0.006 Å
• c: 20.138 ± 0.004 Å
• α: 90°
• β: 95.33 ± 0.03°
• γ: 90°
• Cell volume: 16624 ± 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: 0.1963
• Residual factor for significantly intense reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.2897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No