Information card for entry 4130451

Structure parameters

• Common name: Co-BDTriP-O2
• Formula: C87.98 H39.98 Cl3 Co13.5 N80.02 O23.62
• Calculated formula: C87.984 H39.984 Cl3 Co12.912 N80.016 O23.616
• Title of publication: Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks.
• Authors of publication: Xiao, Dianne J.; Gonzalez, Miguel I.; Darago, Lucy E.; Vogiatzis, Konstantinos D.; Haldoupis, Emmanuel; Gagliardi, Laura; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 22
• Pages of publication: 7161 - 7170
• a: 18.6011 ± 0.0007 Å
• b: 18.6011 ± 0.0007 Å
• c: 18.6011 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6436 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No