Information card for entry 7048093

Structure parameters

• Formula: C44 H40 B Cl8 Co3 F6 N12
• Calculated formula: C44 H40 B Cl8 Co3 F6 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: 11.5876 ± 0.0004 Å
• b: 14.3205 ± 0.0005 Å
• c: 17.858 ± 0.0005 Å
• α: 71.833 ± 0.001°
• β: 76.57 ± 0.001°
• γ: 67.623 ± 0.001°
• Cell volume: 2581.78 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No