Information card for entry 2231548

Structure parameters

• Chemical name: <i>catena</i>-poly[[[triaquaeuropium(III)]-bis(μ-1<i>H</i>,3<i>H</i>-\ benzimidazol-3-ium-5,6-dicarboxylato-\ κ^3^<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)-\ [triaquaeuropium(III)]-di-μ-sulfato-\ κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>'] hexahydrate]
• Formula: C18 H34 Eu2 N4 O28 S2
• Calculated formula: C18 H34 Eu2 N4 O28 S2
• SMILES: [Eu]123([OH2])([OH2])([OH2])([O]4S(=O)(=O)O[Eu]456([OH2])([OH2])([OH2])([O]3S(=O)(=O)O1)OC(=[O]5)c1c(cc3[nH]c[nH+]c3c1)C(=O)O[Eu]134([O]=C(O1)c1c(C(=O)O6)cc5[nH]c[nH+]c5c1)([OH2])([OH2])([OH2])[O]1S(=O)(=O)O[Eu]1([O]4S(=O)(=O)O3)([OH2])([OH2])[OH2])(OC(=O)c1c(cc3[nH]c[nH+]c3c1)C(=O)[O-])OC(=[O]2)c1c(cc2[nH]c[nH+]c2c1)C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A one-dimensional triaquaeuropium(III)‒1<i>H</i>,3<i>H</i>-benzimidazol-3-ium-5,6-dicarboxylate‒sulfate polymeric structure
• Authors of publication: Cai, Xia; Lin, Jing-Jun; Chen, Hao-Zhao; Chen, Lai-Chen; Zeng, Rong-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1310 - m1311
• a: 7.1261 ± 0.0016 Å
• b: 9.581 ± 0.002 Å
• c: 12.424 ± 0.003 Å
• α: 100.496 ± 0.003°
• β: 98.06 ± 0.003°
• γ: 94.979 ± 0.003°
• Cell volume: 820.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No