Information card for entry 4346043

Structure parameters

• Common name: Zr6O4(OH)4(bpydc)5.22(CuCl2)5.22(CH3CN)10.56
• Formula: C83.76 H65.17 Cl10.44 Cu5.22 N21 O32 Zr6
• Calculated formula: C83.76 H60.12 Cl10.44 Cu5.22 N21 O32 Zr6
• Title of publication: Single-crystal-to-single-crystal metalation of a metal-organic framework: a route toward structurally well-defined catalysts.
• Authors of publication: Gonzalez, Miguel I.; Bloch, Eric D.; Mason, Jarad A.; Teat, Simon J.; Long, Jeffrey R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2995 - 3005
• a: 26.0483 ± 0.0007 Å
• b: 26.0483 ± 0.0007 Å
• c: 26.0483 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17674.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No