Information card for entry 2022964

Structure parameters

• Chemical name: Diammonium {μ-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.1^3,17^.1^8,12^]tetracosane-5,6,14,15,20,21-hexaonato}ferrate(IV) acetic acid trisolvate
• Formula: C18 H32 Fe N14 O12
• Calculated formula: C18 H32 Fe N14 O12
• Title of publication: Crystal structure of a water oxidation catalyst solvate with composition (NH₄)₂[Fe^IV(<i>L</i>-6H)]·3CH₃COOH (<i>L</i> = clathrochelate ligand).
• Authors of publication: Plutenko, Maksym O.; Shylin, Sergii I.; Shova, Sergiu; Blinder, Aleksander V.; Fritsky, Igor O.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 1
• Pages of publication: 25 - 28
• a: 15.5352 ± 0.0002 Å
• b: 11.5178 ± 0.0001 Å
• c: 16.0472 ± 0.0002 Å
• α: 90°
• β: 107.616 ± 0.002°
• γ: 90°
• Cell volume: 2736.7 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0246
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes