Information card for entry 1514613

Structure parameters

• Formula: C72 H94 Fe3 N5 O25 Yb2
• Calculated formula: C72 H94 Fe3 N5 O25 Yb2
• SMILES: [Yb]1234567[N]8(CC[O]1[Fe]19([O]%10[Yb]%11%12%13%14%15%16[N](CC%10)(CC[O]%11[Fe]%10%11([OH][Fe]([O]2CC8)([O]6CC[N]4(CC[O]51)C[C@@H](C)[OH]7)([O]=C(O%10)c1ccccc1)(OC(=[O]%11)c1ccccc1)OC(=O)c1ccccc1)([O]%15CC[N]%13(CC[O]9%14)C[C@@H](C)[OH]%16)OC(=O)c1ccccc1)C[C@H](C)[OH]%12)(OC(=O)c1ccccc1)OC(=O)c1ccccc1)C[C@H](C)[OH]3.N#CC.[Yb]1234567[N]8(CC[O]1[Fe]19([O]%10[Yb]%11%12%13%14%15%16[N](CC%10)(CC[O]%11[Fe]%10%11([OH][Fe]([O]2CC8)([O]6CC[N]4(CC[O]51)C[C@H](C)[OH]7)([O]=C(O%10)c1ccccc1)(OC(=[O]%11)c1ccccc1)OC(=O)c1ccccc1)([O]%15CC[N]%13(CC[O]9%14)C[C@H](C)[OH]%16)OC(=O)c1ccccc1)C[C@@H](C)[OH]%12)(OC(=O)c1ccccc1)OC(=O)c1ccccc1)C[C@@H](C)[OH]3.N#CC
• 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: 19.9227 ± 0.0015 Å
• b: 19.679 ± 0.0012 Å
• c: 22.0382 ± 0.0015 Å
• α: 90°
• β: 108.184 ± 0.008°
• γ: 90°
• Cell volume: 8208.8 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No