Information card for entry 2242235

Structure parameters

• Chemical name: Poly[diaquabis(μ~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
• Formula: C18 H10 Ca2 Cu O14
• Calculated formula: C18 H10 Ca2 Cu O14
• SMILES: [Cu]1(OC(=O)c2cc(cc(c2)C(=O)[O-])C(=O)[O-])(OC(=O)c2cc(cc(c2)C(=O)[O-])C(=O)[O-])OC(=O)c2cc(cc(c2)C(=O)O[Cu]OC(=O)c2cc(cc(c2)C(=O)O1)C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].O.O.O.O
• Title of publication: Crystal structure of a heterometallic coordination polymer: poly[diaquabis(μ~7~-benzene-1,3,5-tricarboxylato)dicalcium(II)copper(II)]
• Authors of publication: Zhang, Feng; Zhang, Bing-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 835 - 837
• a: 6.664 ± 0.003 Å
• b: 8.754 ± 0.004 Å
• c: 8.925 ± 0.004 Å
• α: 103.065 ± 0.004°
• β: 110.14 ± 0.004°
• γ: 92.776 ± 0.005°
• Cell volume: 471.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes