Information card for entry 4346045

Structure parameters

• Common name: Zr6O4(OH)4(bpydc)5.22(Co(CO)4)5.22
• Formula: C83.52 H40 Cr5.22 N10.44 O52.88 Zr6
• Calculated formula: C83.52 H31.32 Cr5.22 N10.44 O52.88 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: 26.0205 ± 0.0007 Å
• b: 26.0205 ± 0.0007 Å
• c: 26.0205 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17617.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No