Information card for entry 2207473

Structure parameters

• Chemical name: poly[[tetraaquabarium(II)-di-μ-1H-imidazole-4,5-dicarboxylato] dihydrate]
• Formula: C10 H18 Ba N4 O14
• Calculated formula: C10 H18 Ba N4 O14
• SMILES: c1nc(c(C(=O)[O-])[nH]1)C(O)=O.[Ba+2].O.O.O.c1nc(c(C(=O)[O-])[nH]1)C(=O)O.O.O.O
• Title of publication: A two-dimensional brick-wall layer barium(II) coordination polymer: poly[[tetraaquabarium(II)-di-μ-1<i>H</i>-imidazole-4,5-dicarboxylato] dihydrate]
• Authors of publication: Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2488 - m2490
• a: 17.962 ± 0.004 Å
• b: 6.7649 ± 0.0014 Å
• c: 14.892 ± 0.003 Å
• α: 90°
• β: 95.22 ± 0.03°
• γ: 90°
• Cell volume: 1802 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes