Information card for entry 7233759

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: 14.251 ± 0.002 Å
• b: 13.399 ± 0.002 Å
• c: 14.6369 ± 0.0019 Å
• α: 90°
• β: 93.001 ± 0.011°
• γ: 90°
• Cell volume: 2791.1 ± 0.7 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: 0.0616
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No