Information card for entry 2021137

Structure parameters

• Chemical name: Poly[[bis(3,5-di-<i>tert</i>-butylbenzene-1,2-diolato)bis(1,5-di-<i>tert</i>-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)[μ~4~-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]cobalt(III)]‒ethanol‒water 1/7/5]
• Formula: C96 H156 Co2 N4 O21
• Calculated formula: C86 H116 Co2 N4 O11
• Title of publication: Structural investigation of one- and two-dimensional coordination polymers based on cobalt‒bis(dioxolene) units and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane
• Authors of publication: Drath, Olga; Gable, Robert W.; Boskovic, Colette
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 23.849 ± 0.005 Å
• b: 11.679 ± 0.002 Å
• c: 18.319 ± 0.004 Å
• α: 90°
• β: 95.28 ± 0.03°
• γ: 90°
• Cell volume: 5080.8 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1036
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes