Information card for entry 2230577

Structure parameters

• Chemical name: Poly[hemi(hexaaquazinc) [[μ~2~-1,3-bis(1,2,4-triazol-1-yl)methane](μ~2~-5-sulfonatobenzene- 1,3-dicarboxylato)zinc] sesquihydrate]
• Formula: C13 H17 N6 O11.5 S Zn1.5
• Calculated formula: C13 H17 N6 O11.5 S Zn1.5
• Title of publication: Poly[hemi(hexaaquazinc) [[μ~2~-1,3-bis(1,2,4-triazol-1-yl)methane](μ~2~-5-sulfonatobenzene-1,3-dicarboxylato)zinc] sesquihydrate]
• Authors of publication: Liu, Shang-Yuan; Tian, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m950 - m951
• a: 10.2611 ± 0.0003 Å
• b: 16.9967 ± 0.0004 Å
• c: 11.4808 ± 0.0003 Å
• α: 90°
• β: 93.812 ± 0.002°
• γ: 90°
• Cell volume: 1997.88 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes