Information card for entry 1566056

Structure parameters

• Formula: C40 H32 Co N2 O16
• Calculated formula: C40 H31 Co N2 O16
• SMILES: [Co]12(OC(=O)c3[n]2c(c2ccc(cc2)C(=O)O)cc(c2ccc(C(=O)O)cc2)c3)(OC(=O)c2[n]1c(cc(c2)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)([OH2])[OH2].O.O
• Title of publication: Syntheses, structures, luminescence and CO2 gas adsorption properties of four three-dimensional heterobimetallic metal–organic frameworks
• Authors of publication: Yin, Meng-Ru; Yan, Qing-Qing; Li, Bin; Yong, Guo-Ping
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2022
• Journal volume: 305
• Pages of publication: 122672
• a: 22.4661 ± 0.0006 Å
• b: 7.4237 ± 0.0002 Å
• c: 24.5482 ± 0.0006 Å
• α: 90°
• β: 114.956 ± 0.003°
• γ: 90°
• Cell volume: 3711.92 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2783
• Weighted residual factors for all reflections included in the refinement: 0.2989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No