Information card for entry 7120457

Structure parameters

• Formula: C7.67 H2.89 Cu Fe0.06 N0.22 O7.18 S0.11
• Calculated formula: C7.65 H2.88 Cu Fe0.0558333 N0.33 O7.77083 S0.11
• Title of publication: Post-Synthetic Transformation of a Novel Zn(II) Polyhedral Coordination Network into a New Supramolecular Isomer of HKUST-1
• Authors of publication: Chen, Yao; Wojtas, Lukasz; Ma, Shengqian; Zaworotko, Michael; Zhang, Zhenjie
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.51 ± 0.005 Å
• b: 18.51 ± 0.005 Å
• c: 30.287 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8987 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2743
• Weighted residual factors for all reflections included in the refinement: 0.3033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No