Information card for entry 4304825

Structure parameters

• Formula: C60 H116 Cl4 Fe12 N12 O52
• Calculated formula: C54 H105 Cl4 Fe12 N9 O52
• Title of publication: Unusual Structural Types in Polynuclear Iron Chemistry from the Use of N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine (edteH4): Fe5, Fe6, and Fe12 Clusters
• Authors of publication: Rashmi Bagai; Matthew R. Daniels; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3318 - 3327
• a: 29.59 ± 0.004 Å
• b: 29.641 ± 0.004 Å
• c: 23.174 ± 0.003 Å
• α: 90°
• β: 104.088 ± 0.002°
• γ: 90°
• Cell volume: 19714 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No