Information card for entry 7054759

Structure parameters

• Formula: C12 H20 B Cl2 F4 Fe N4 O2 S2
• Calculated formula: C12 H20 B Cl2 F4 Fe N4 O2 S2
• Title of publication: Tuning the oxidation state and magnetic and coordination behaviour of iron and cobalt complexes by O/S variation in mono-thio and dithio-oxamide chelating ligands
• Authors of publication: Pilia, Luca; Espa, Davide; Concas, Giorgio; Congiu, Francesco; Marchiò, Luciano; Laura Mercuri, M.; Serpe, Angela; Deplano, Paola
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4716
• a: 9.978 ± 0.001 Å
• b: 12.495 ± 0.001 Å
• c: 17.672 ± 0.002 Å
• α: 90°
• β: 97.174 ± 0.005°
• γ: 90°
• Cell volume: 2186 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No