Information card for entry 7020810

Structure parameters

• Formula: C32 H62 Fe2 N6 O18 Y2
• Calculated formula: C32 H62 Fe2 N6 O18 Y2
• SMILES: C1C[O]2CC[O]3[Y]456782[O]1[Fe]12(N=N#N)([OH]4[Y]49%10%11%12([OH]5[Fe](N=N#N)([O]4CC[O]%10CC[O]%11CC[O]1%12)([O]6CC3)([O]=C(C(C)(C)C)O7)[O]=C(O9)C(C)(C)C)OC(C(C)(C)C)=[O]2)[O]=C(O8)C(C)(C)C
• Title of publication: Body-wing swapping in butterfly {Fe(III)2Ln(III)2} coordination clusters with triethylene glycol as ligand.
• Authors of publication: Peng, Guo; Kostakis, George E.; Lan, Yanhua; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 46 - 49
• a: 17.9932 ± 0.0008 Å
• b: 11.5546 ± 0.0007 Å
• c: 21.7382 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4519.5 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No