Information card for entry 7108833

Structure parameters

• Formula: C34 H40 Cu3 N6 O12 P4
• Calculated formula: C34 H40 Cu3 N6 O12 P4
• Title of publication: Synthesis, breathing, and gas sorption study of the first isoreticular mixed-linker phosphonate based metal-organic frameworks
• Authors of publication: Marco Taddei; Ferdinando Costantino; Andrea Ienco; Angiolina Comotti; Phuong V. Dau; Seth M. Cohen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 1315 - 1317
• a: 13.901 ± 0.0004 Å
• b: 9.5384 ± 0.0003 Å
• c: 26.6923 ± 0.0012 Å
• α: 90°
• β: 96.326 ± 0.003°
• γ: 90°
• Cell volume: 3517.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No