Information card for entry 2229691

Structure parameters

• Chemical name: <i>catena</i>-Poly[[zinc-bis(μ-2-sulfido-1<i>H</i>-\ benzimidazol-3-ium-5-carboxylato)-\ κ^2^<i>O</i>:<i>S</i>;κ^2^<i>S</i>:<i>O</i>] trihydrate]
• Formula: C16 H16 N4 O7 S2 Zn
• Calculated formula: C16 H16 N4 O7 S2 Zn
• SMILES: [Zn]1([S]=C2Nc3c(N2)cc(cc3)C(=O)O[Zn][S]=C2Nc3ccc(cc3N2)C(=O)O1)(OC(=O)c1cc2c(cc1)NC(=S)N2)[S]=C1Nc2c(N1)cc(cc2)C(=O)[O-].O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[zinc-bis(μ-2-sulfido-1<i>H</i>-benzimidazol-3-ium-5-carboxylato)-κ^2^<i>O</i>:<i>S</i>;κ^2^<i>S</i>:<i>O</i>] trihydrate]
• Authors of publication: Li, Ya-Ping; Sun, Da-Jun; Zang, Hu; Han, Li-Ying; Su, Guan-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m397
• a: 8.031 ± 0.001 Å
• b: 9.732 ± 0.003 Å
• c: 12.436 ± 0.007 Å
• α: 90°
• β: 96.584 ± 0.009°
• γ: 90°
• Cell volume: 965.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes