Information card for entry 4135049

Structure parameters

• Chemical name: (mu2-3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4'-7,7'-tetrabromo-5,5'-6,6'-tetraolato)-bis(bis(6-methyl-2-pyridylmethyl)(2-pyridylmethyl)amine)-di-cobalt(III) bis(hexafluorophosphate) 1,4-dioxane solvate
• Formula: C79 H96 Br4 Co2 F12 N8 O13 P2
• Calculated formula: C69 H76 Br4 Co2 F12 N8 O8 P2
• Title of publication: Understanding the Origin of One- or Two-Step Valence Tautomeric Transitions in Bis(dioxolene)-Bridged Dinuclear Cobalt Complexes.
• Authors of publication: Gransbury, Gemma K.; Livesay, Brooke N.; Janetzki, Jett T.; Hay, Moya A.; Gable, Robert W.; Shores, Matthew P.; Starikova, Alyona; Boskovic, Colette
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 17.948 ± 0.004 Å
• b: 20.058 ± 0.004 Å
• c: 22.915 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8249 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No