Information card for entry 7229275

Structure parameters

• Formula: C17.89 H21.07 N2.3 O6.5 Zn
• Calculated formula: C17.879 H21.465 N2.293 O6.5 Zn
• Title of publication: A 3D luminescent Zn(II) MOF for the detection of high explosives and the degradation of organic dyes: an experimental and computational study
• Authors of publication: Liu, Jian-Qiang; Kumar, Abhinav; Li, Baohong; Prasad, Rajendra; Batten, Stuart R.; Wu, Jian; Jin, Juncheng; He, Yongxiang
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.9954 ± 0.0014 Å
• b: 16.749 ± 0.002 Å
• c: 15.358 ± 0.002 Å
• α: 90°
• β: 107.444 ± 0.002°
• γ: 90°
• Cell volume: 2452.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No