Information card for entry 1514612

Structure parameters

• Formula: C85 H111 Fe4 N7 O29 Yb2
• Calculated formula: C81 H105 Fe4 N5 O29 Yb2
• SMILES: [Yb]1234567[N]8(CC[O]1[Fe]19%10([O]([Fe]%11([O]1C)([O]1[Yb]%12%13%14%15%16%17[N](CC1)(CC[O]%12[Fe]1%12([OH][Fe]([O]2CC8)([O]6CC[N]4(CC[O]59)C[C@@H](C)[OH]7)([O]=C(O1)c1ccccc1)(OC(=[O]%12)c1ccccc1)OC(=O)c1ccccc1)([O]%16CC[N]%14(CC[O]%11%15)C[C@H](C)[OH]%17)OC(=O)c1ccccc1)C[C@H](C)[OH]%13)([O]=C(O%10)c1ccccc1)OC(=O)c1ccccc1)C)OC(=O)c1ccccc1)C[C@@H](C)[OH]3.N#CC.[Yb]1234567[N]8(CC[O]1[Fe]19%10([O]([Fe]%11([O]1C)([O]1[Yb]%12%13%14%15%16%17[N](CC1)(CC[O]%12[Fe]1%12([OH][Fe]([O]2CC8)([O]6CC[N]4(CC[O]59)C[C@H](C)[OH]7)([O]=C(O1)c1ccccc1)(OC(=[O]%12)c1ccccc1)OC(=O)c1ccccc1)([O]%16CC[N]%14(CC[O]%11%15)C[C@@H](C)[OH]%17)OC(=O)c1ccccc1)C[C@@H](C)[OH]%13)([O]=C(O%10)c1ccccc1)OC(=O)c1ccccc1)C)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: 14.2113 ± 0.0009 Å
• b: 18.558 ± 0.0013 Å
• c: 19.2 ± 0.0012 Å
• α: 84.231 ± 0.005°
• β: 70.788 ± 0.005°
• γ: 83.144 ± 0.005°
• Cell volume: 4737.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No