Information card for entry 4135053

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(tris(6-methyl-2-pyridylmethyl)amine)-di-cobalt bis(hexafluorophosphate) ethanol solvate
• Formula: C67 H76 Br4 Co2 F12 N8 O6 P2
• Calculated formula: C63 H64 Br4 Co2 F11.988 N8 O4 P1.998
• 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: 26.2505 ± 0.0005 Å
• b: 14.6662 ± 0.0004 Å
• c: 20.6389 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7945.9 ± 0.3 ų
• Cell temperature: 299.98 ± 0.1 K
• Ambient diffraction temperature: 299.98 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No