Information card for entry 7108123

Structure parameters

• Formula: C88 H58 N8 O53 Zn12
• Calculated formula: C88 H58 N7.992 O53.0102 Zn12
• Title of publication: A microporous metal-organic framework with FeS2 topology based on [Zn6(mu6-O)] cluster for reversible sensing of small molecules
• Authors of publication: Jiehu Cui; Zhenzhong Lu; Yizhi Li; Zijian Guo; Hegen Zheng
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7967
• a: 22.5597 ± 0.0012 Å
• b: 22.5597 ± 0.0012 Å
• c: 22.5597 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11481.5 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No