Information card for entry 4350761

Structure parameters

• Formula: C120 H76 Dy4 Fe12 O62 S24
• Calculated formula: C120 H72 Dy4 Fe12 O62 S24
• SMILES: C1(c2ccsc2)=[O][Fe]2345[O]67[Dy]89%10%11([O]%12%13[Dy]%14%15%16%17([O]%18%19[Fe]%20%21([O]=C(c%22ccsc%22)O%14)(OC(c%14ccsc%14)=[O]%15)[O]%14[Fe]%15%22%23([O]%24%25[Dy]%26%27%28%29([O]%30%31[Dy]%32%33%34%35([O]%36C(c%37ccsc%37)=[O][Fe]%37%387([O]7[Fe]%39%40%12([O]%16C(c%12ccsc%12)=[O][Fe]%12%18%24([O]%40[Fe]%31%367([O]=C(c7ccsc7)O%39)[O]%26C(c7ccsc7)=[O]%12)[O]%20%15)[O]%10C(c7ccsc7)=[O]%37)[O]2[Fe]2([O]3[Fe]376([O]6[Fe]%10%12%13([O]8C(c8ccsc8)=[O]3)[O]3[Fe]%306([O]%35C(c6ccsc6)=[O]7)([O]=C(c6ccsc6)O%12)[O]%28C(c6ccsc6)=[O][Fe]%19%14%253[O]=C(c3ccsc3)[O]%17%10)[O]%32%382)(O1)([O]=C(c1ccsc1)O%33)OC(c1ccsc1)=[O]%34)([O]=C(c1ccsc1)O%27)OC(c1ccsc1)=[O]%29)([O]=C(c1ccsc1)O%22)OC(c1ccsc1)=[O]%23)[O]=C(c1ccsc1)O%21)([O]=C(c1ccsc1)O9)OC(c1ccsc1)=[O]%11)([O]=C(c1ccsc1)O4)OC(c1ccsc1)=[O]5
• 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: 29.63 ± 0.006 Å
• b: 27.93 ± 0.006 Å
• c: 19.955 ± 0.004 Å
• α: 90°
• β: 96.1 ± 0.03°
• γ: 90°
• Cell volume: 16421 ± 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: 0.1562
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No