Information card for entry 7108834

Structure parameters

• Formula: C34 H46 Cu3 N6 O13 P4
• Calculated formula: C34 H44 Cu3 N6 O13 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: 23.288 ± 0.002 Å
• b: 9.57 ± 0.0007 Å
• c: 24.207 ± 0.002 Å
• α: 90°
• β: 105.705 ± 0.009°
• γ: 90°
• Cell volume: 5193.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1316
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No