Information card for entry 7048097

Structure parameters

• Formula: C42 H36 Cl2 Co3 I2 N12
• Calculated formula: C42 H36 Cl2 Co3 I2 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: 13.0708 ± 0.0007 Å
• b: 11.5118 ± 0.0006 Å
• c: 14.2242 ± 0.0008 Å
• α: 90°
• β: 94.58 ± 0.002°
• γ: 90°
• Cell volume: 2133.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No