Information card for entry 2228402

Structure parameters

• Chemical name: Poly[di-μ~2~-aqua-μ~4~-chlorido-μ~4~-(2-mercaptopyrimidine-4,6-diolato- κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
• Formula: C4 H7 Cl N2 Na2 O4 S
• Calculated formula: C4 H7 Cl N2 Na2 O4 S
• SMILES: C1(=S)NC(=O)C=C([O-])N1.O.[Cl-].[Na+].[Na+].O
• Title of publication: Poly[di-μ~2~-aqua-μ~4~-chlorido-μ~4~-(2-mercaptopyrimidine-4,6-diolato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
• Authors of publication: Li, Bao; Li, Wen; Ye, Ling; Hou, Guang-Feng; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1546
• a: 16.815 ± 0.003 Å
• b: 6.5938 ± 0.0013 Å
• c: 8.8587 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 982.2 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 7
• Space group number: 74
• Hermann-Mauguin space group symbol: I m m a
• Hall space group symbol: -I 2b 2
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes