Information card for entry 7020811

Structure parameters

• Formula: C32 H62 Dy2 Fe2 N6 O18
• Calculated formula: C32 H62 Dy2 Fe2 N6 O18
• SMILES: CC(C)(C)C1=[O][Fe]234(N=N#N)[OH]5[Dy]6789%10(O1)[OH]1[Dy]5%11%12%13%14([O](CC[O]%11CC[O]%12CC[O]3%13)[Fe]1(N=N#N)([O]6CC[O]8CC[O]%10CC[O]29)([O]=C(C(C)(C)C)O%14)[O]=C(O7)C(C)(C)C)OC(=[O]4)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: 17.968 ± 0.004 Å
• b: 11.556 ± 0.002 Å
• c: 21.806 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4527.8 ± 1.5 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: 0.0531
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No