Information card for entry 1514614

Structure parameters

• Formula: C61 H115 Fe4 N7 O27 S2 Yb2
• Calculated formula: C56 H101 Fe4 N6 O24 S2 Yb2
• SMILES: [Yb]123456([N]7(CC[O]1[Yb]189%10%11([N](CC[O]41)(CC[O]8[Fe]148%12[O]%13[Fe]%14%15%16([O]%17[Fe]%18%19%20([O]%21[Fe]%22%23([O]2CC7)([N](CC[O]5%22)(CC%21)C[C@H](C)O%23)[O]%19CC[N]%18(CC%17)C[C@@H](C)O%20)[O]%15CC[N]%14(CC%13)C[C@@H](C)O%16)[O]4CC[N]1(CC[O]%108)C[C@H](C)O%12)C[C@H](C)[OH]9)OS(=O)(=[O]%11)c1ccc(cc1)C)C[C@H](C)[OH]3)[O]=S(=O)(O6)c1ccc(cc1)C.[Yb]123456([N]7(CC[O]1[Yb]189%10%11([N](CC[O]41)(CC[O]8[Fe]148%12[O]%13[Fe]%14%15%16([O]%17[Fe]%18%19%20([O]%21[Fe]%22%23([O]2CC7)([N](CC[O]5%22)(CC%21)C[C@@H](C)O%23)[O]%19CC[N]%18(CC%17)C[C@H](C)O%20)[O]%15CC[N]%14(CC%13)C[C@H](C)O%16)[O]4CC[N]1(CC[O]%108)C[C@@H](C)O%12)C[C@@H](C)[OH]9)OS(=O)(=[O]%11)c1ccc(cc1)C)C[C@@H](C)[OH]3)[O]=S(=O)(O6)c1ccc(cc1)C
• Title of publication: Ringing the changes in Feiii/Ybiii cyclic coordination clusters
• Authors of publication: Baniodeh, Amer; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4354
• a: 14.449 ± 0.002 Å
• b: 24.951 ± 0.004 Å
• c: 23.76 ± 0.004 Å
• α: 90°
• β: 101.82 ± 0.002°
• γ: 90°
• Cell volume: 8384 ± 2 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: 0.1173
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.2858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No