Information card for entry 1546839

Structure parameters

• Formula: C20.5 H14 N5.5 O9.5 S2 Zn2
• Calculated formula: C16 H4 N4 O8 S2 Zn2
• Title of publication: Unique structural micro-adjustments in a new benzothiadiazole-derived Zn( <scp>ii</scp> ) metal organic framework via simple photochemical decarboxylation
• Authors of publication: Han, Xiao; Cheng, Qing; Meng, Xiangru; Shao, Zhichao; Ma, Ke; Wei, Donghui; Ding, Jie; Hou, Hongwei
• Journal of publication: Chemical Communications
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 74
• Pages of publication: 10314 - 10317
• a: 19.3615 ± 0.0001 Å
• b: 19.3615 ± 0.0001 Å
• c: 14.1645 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5309.81 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No