Information card for entry 7113070

Structure parameters

• Common name: (Zn!4$(mu!4$-O)(L)!3$(DMF)!2$).(DMF)!1.25$.(H!2$O) (L = 1,3- azulene dicarboxylate)
• Chemical name: [Zn~4~(μ~4~-O)(<i>L</i>)~3~(DMF)~2~].(DMF)~1.25~.(H~2~O) [L = 1,3-azulene dicarboxylate]
• Formula: C183 H171 N13 O69 Zn16
• Calculated formula: C183 H163 N13 O69 Zn16
• Title of publication: Azulene based metal-organic frameworks for strong adsorption of H2.
• Authors of publication: Barman, Samir; Furukawa, Hiroyasu; Blacque, Olivier; Venkatesan, Koushik; Yaghi, Omar M.; Berke, Heinz
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 7981 - 7983
• a: 17.2344 ± 0.0006 Å
• b: 17.2237 ± 0.0006 Å
• c: 17.2923 ± 0.0007 Å
• α: 90°
• β: 90.548 ± 0.004°
• γ: 90°
• Cell volume: 5132.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No