Information card for entry 7220824

Structure parameters

• Formula: C4 H21.5 Cu2 N8 O13.75 S
• Calculated formula: C4 H21.5 Cu2 N8 O13.75 S
• Title of publication: A series of multi-dimensional metal‒organic frameworks with trans-4,4′-azo-1,2,4-triazole: polymorphism, guest induced single-crystal-to-single-crystal transformation and solvatochromism
• Authors of publication: Ding, Bin; Wang, You You; Liu, Shi Xin; Wu, Xiang Xia; Zhu, Zhao Zhou; Huo, Jian Zhong; Liu, Yuan Yuan
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 5396
• a: 6.9597 ± 0.0011 Å
• b: 6.8943 ± 0.0011 Å
• c: 18.317 ± 0.003 Å
• α: 90°
• β: 96.213 ± 0.004°
• γ: 90°
• Cell volume: 873.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No