Information card for entry 7042046

Structure parameters

• Formula: C81 H112 Cl2 Fe12 O48
• Calculated formula: C81 H108 Cl2 Fe12 O48
• Title of publication: Binding of ligands containing carbonyl and phenol groups to iron(iii): new Fe6, Fe10 and Fe12 coordination clusters.
• Authors of publication: Kitos, Alexandros A.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Escuer, Albert; Nastopoulos, Vassilios
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3240 - 3251
• a: 11.5327 ± 0.0005 Å
• b: 17.2702 ± 0.0009 Å
• c: 17.4391 ± 0.0009 Å
• α: 60.82 ± 0.005°
• β: 71.422 ± 0.004°
• γ: 72.941 ± 0.004°
• Cell volume: 2834.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No