Information card for entry 4116015

Structure parameters

• Common name: [Fe2(m-O2CArTol)4(py)2](OTf)
• Formula: C96 H78 Cl2 F3 Fe2 N2 O11 S
• Calculated formula: C96 H78 Cl1.982 F3 Fe2 N2 O11 S
• Title of publication: Valence-Delocalized Diiron(II,III) Cores Supported by Carboxylate-Only Bridging Ligands
• Authors of publication: Dongwhan Lee; Carsten Krebs; Boi Hanh Huynh; Michael P. Hendrich; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5000 - 5001
• a: 14.639 ± 0.005 Å
• b: 14.886 ± 0.005 Å
• c: 19.796 ± 0.005 Å
• α: 87.55 ± 0.005°
• β: 70.66 ± 0.005°
• γ: 89.361 ± 0.005°
• Cell volume: 4067 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No