Information card for entry 4135056

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-zinc(II) hexafluorophosphate toluene solvate
• Formula: C77 H80 Br4 F6 N8 O4 P Zn2
• Calculated formula: C63 H64 Br4 F6 N8 O4 P Zn2
• 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: 20.821 ± 0.004 Å
• b: 23.729 ± 0.005 Å
• c: 15.968 ± 0.003 Å
• α: 90°
• β: 106.12 ± 0.03°
• γ: 90°
• Cell volume: 7579 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710756 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No