Information card for entry 2019560

Structure parameters

• Chemical name: Poly[hexaaquatetrakis(μ~5~-pyridine-2,6-dicarboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)(μ~7~-sulfato)heptastrontium(II)]
• Formula: C42 H30 N6 O34 S Sr7
• Calculated formula: C42 H30 N6 O34 S Sr7
• SMILES: C([O-])(c1cccc(C(=O)[O-])n1)=O.[Sr+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2].[O-]C(=O)c1nc(C(=O)[O-])ccc1.n1c(C(=O)[O-])cccc1C(=O)[O-].O=S(=O)([O-])[O-].O.O.O.C(=O)(c1cccc(C(=O)[O-])n1)[O-].[O-]C(=O)c1nc(C(=O)[O-])ccc1.[O-]C(=O)c1nc(C(=O)[O-])ccc1.O.O.O
• Title of publication: A novel alkaline earth strontium(II) coordination polymer: poly[hexaaquatetrakis(μ~5~-pyridine-2,6-dicarboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)(μ~7~-sulfato)heptastrontium(II)]
• Authors of publication: Zhang, Wei; Qi, Shu-Guang; Feng, Yu-Quan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 584 - 587
• a: 10.82 ± 0.006 Å
• b: 10.69 ± 0.006 Å
• c: 22.803 ± 0.012 Å
• α: 90°
• β: 94.628 ± 0.01°
• γ: 90°
• Cell volume: 2629 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes