Information card for entry 7040114

Structure parameters

• Formula: C61 H70.25 Cu4 N24.25 O4.25
• Calculated formula: C44 H32 Cu4 N20
• Title of publication: A structurally flexible triazolate-based metal-organic framework featuring coordinatively unsaturated copper(i) sites.
• Authors of publication: Schmieder, P.; Denysenko, D.; Grzywa, M.; Magdysyuk, O.; Volkmer, D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13853 - 13862
• a: 27.4916 ± 0.0012 Å
• b: 23.6639 ± 0.0011 Å
• c: 11.0002 ± 0.0005 Å
• α: 90°
• β: 93.75 ± 0.0014°
• γ: 90°
• Cell volume: 7141 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No