Information card for entry 7231036

Structure parameters

• Formula: C68 H68 F9 Fe N12 O11
• Calculated formula: C62 H36 F9 Fe N12 O
• Title of publication: Iron(ii) and cobalt(ii) complexes based on anionic phenanthroline-imidazolate ligands: reversible single-crystal-to-single-crystal transformations
• Authors of publication: Abhervé, Alexandre; Benmansour, Samia; Gómez-García, Carlos José; Avarvari, Narcis
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 29
• Pages of publication: 4141
• a: 17.7212 ± 0.0004 Å
• b: 18.6855 ± 0.0006 Å
• c: 20.2478 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6704.6 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No