Information card for entry 4346044

Structure parameters

• Common name: Zr6O4(OH)4(bpydc)5.34(FeBr2)4.20(CH3CN)1.56
• Formula: C67.2 H40.72 Br8.4 Fe4.2 N12.24 O29.36 Zr6
• Calculated formula: C67.2 H32.04 Br8.4 Fe4.2 N12.24 O29.36 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: 26.255 ± 0.004 Å
• b: 26.255 ± 0.004 Å
• c: 26.255 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18098 ± 5 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: 0.0742
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No