Information card for entry 4130455

Structure parameters

• Common name: Co-BTTri
• Formula: C201 H123 Cl6 Co27.26 N144 O9
• Calculated formula: C192 H96 Cl6 Co27.264 N144 O9
• 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: 37.0668 ± 0.001 Å
• b: 37.0668 ± 0.001 Å
• c: 37.0668 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 50928 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 226
• Hermann-Mauguin space group symbol: F m -3 c
• Hall space group symbol: -F 4a 2 3
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No