Information card for entry 7048091

Structure parameters

• Formula: C42 H36 Cl4 Co3 F2 N12
• Calculated formula: C42 H36 Cl4 Co3 F2 N12
• Title of publication: Temperature dependence of the spin state and geometry in tricobalt paddlewheel complexes with halide axial ligands.
• Authors of publication: Srinivasan, Anandi; Wang, Xiaoping; Clérac, Rodolphe; Rouzières, Mathieu; Falvello, Larry R.; McGrady, John E.; Hillard, Elizabeth A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 46
• Pages of publication: 16798 - 16806
• a: 20.4657 ± 0.0015 Å
• b: 13.9159 ± 0.0008 Å
• c: 17.1718 ± 0.0012 Å
• α: 90°
• β: 118.216 ± 0.002°
• γ: 90°
• Cell volume: 4309.4 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No