Information card for entry 2014685

Structure parameters

• Chemical name: catena-poly[[bis[aqua(1,10-phenanthroline-κ^2^N,N')lead(II)]- di-μ^3^-5-carboxy-3-sulfonatobenzoato- 1:2:1'κ^4^O^3^:O^1^,O^1'^:O^1^;2':1:2κ^4^O^1^:O^1^,O^1'^:O^3^] dihydrate]
• Formula: C20 H16 N2 O9 Pb S
• Calculated formula: C20 H16 N2 O9 Pb S
• SMILES: [Pb]123([OH2])([n]4cccc5ccc6ccc[n]1c6c45)OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=[O]1)O[Pb]14([OH2])([n]1cccc5ccc6ccc[n]4c6c15)OS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=[O]2)O3.O.O
• Title of publication: <i>catena</i>-Poly[[bis[aqua(1,10-phenanthroline)lead(II)]-di-μ~3~-5-carboxy-3-sulfonatobenzoato] dihydrate]
• Authors of publication: Li, Xin-Hua; Xiao, Hong-Ping; Zhang, Qiao; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m130 - m132
• a: 7.2209 ± 0.0006 Å
• b: 9.6252 ± 0.0007 Å
• c: 15.0478 ± 0.0012 Å
• α: 98.251 ± 0.001°
• β: 92.279 ± 0.001°
• γ: 94.196 ± 0.001°
• Cell volume: 1030.92 ± 0.14 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: 0.0255
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No