Information card for entry 1514611

Structure parameters

• Formula: C119 H162 F3 Fe5 N17 O41 S Yb3
• Calculated formula: C101.5 H135.5 F1.5 Fe5 N8.5 O39.5 S0.5 Yb3
• SMILES: [Yb]1234567[N]8(CC[O]1[Fe]19%10([OH][Fe]%11%12([O]1CC[NH+]1CC[O]%13[Fe]%14([O]2CC8)([O]6CC[N]4(CC[O]59)CC[OH]7)([O]2[Fe]45%13([O]6[Yb]789%13([O]([Fe]%15([O]%16[Yb]%17%18%19%20%21([N](CC[O]%11%17)(CC%16)CC[OH]%18)[N](CC[O]%12%19)(CC[O]%15%20)CC[OH]%21)([O]8CC[N]7(CC6)CC[OH]9)([O]=C(O%13)c6ccccc6)OC(=O)c6ccccc6)CC1)([O]5CC[N]4(CC2)CCO)OC(=O)c1ccccc1)[O]=C(O%14)c1ccccc1)OC(=O)c1ccccc1)([O]=C(O%10)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)CC[OH]3.N#CC.O=S(=O)([O-])C(F)(F)F.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: 16.483 ± 0.0008 Å
• b: 19.8976 ± 0.0009 Å
• c: 20.2276 ± 0.0009 Å
• α: 76.119 ± 0.001°
• β: 74.622 ± 0.001°
• γ: 81.57 ± 0.001°
• Cell volume: 6185.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No