Information card for entry 1515071

Structure parameters

• Formula: C72 H66 Co2 N10 O18
• Calculated formula: C60 H32 Co2 N6 O12
• Title of publication: Selective CO2 uptake and inverse CO2/C2H2 selectivity in a dynamic bifunctional metal‒organic framework
• Authors of publication: Yang, Wenbin; Davies, Andrew J.; Lin, Xiang; Suyetin, Mikhail; Matsuda, Ryotaro; Blake, Alexander J.; Wilson, Claire; Lewis, William; Parker, Julia E.; Tang, Chiu C.; George, Michael W.; Hubberstey, Peter; Kitagawa, Susumu; Sakamoto, Hirotoshi; Bichoutskaia, Elena; Champness, Neil R.; Yang, Sihai; Schröder, Martin
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2993
• a: 10.09 ± 0.002 Å
• b: 16.362 ± 0.003 Å
• c: 24.453 ± 0.005 Å
• α: 106.75 ± 0.03°
• β: 92.97 ± 0.03°
• γ: 103.16 ± 0.03°
• Cell volume: 3734.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No