Information card for entry 7220826

Structure parameters

• Formula: C6 H8 Fe N10 O2 S2
• Calculated formula: C6 H8 Fe N10 O2 S2
• 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: 6.046 ± 0.003 Å
• b: 6.82 ± 0.003 Å
• c: 9.086 ± 0.004 Å
• α: 83.37 ± 0.007°
• β: 81.332 ± 0.007°
• γ: 68.356 ± 0.006°
• Cell volume: 343.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No