Information card for entry 7233762

Structure parameters

• Formula: C16 H12 Cu N4 O5
• Calculated formula: C16 H12 Cu N4 O5
• Title of publication: Desolvation process in the flexible metal‒organic framework [Cu(Me-4py-trz-ia)], adsorption of dihydrogen and related structure responses
• Authors of publication: Erhart, Oliver; Georgiev, Peter A.; Krautscheid, Harald
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 6523
• a: 13.8663 ± 0.0004 Å
• b: 13.235 ± 0.0004 Å
• c: 15.0241 ± 0.0004 Å
• α: 90°
• β: 93.199 ± 0.002°
• γ: 90°
• Cell volume: 2752.93 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.0725
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No