Information card for entry 2224932

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[diaquacopper(II)]-bis(μ~2~-di-4-pyridyl disulfide-κ^2^<i>N</i>:</i>N</i>')] bis(hydrogen phthalate) monohydrate]
• Formula: C36 H32 Cu N4 O11 S4
• Calculated formula: C36 H32 Cu N4 O11 S4
• SMILES: [Cu]1([n]2ccc(cc2)SSc2ccncc2)([n]2ccc(cc2)SSc2ccncc2)([OH2])([OH2])[n]2ccc(SSc3cc[n]([Cu]([n]4ccc(cc4)SSc4cc[n]1cc4)([OH2])[OH2])cc3)cc2.O.O=C(O)c1c(cccc1)C(=O)[O-].OC(=O)c1c(cccc1)C(=O)[O-].O.O=C(O)c1c(cccc1)C(=O)[O-].OC(=O)c1c(cccc1)C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[[diaquacopper(II)]-bis(μ~2~-di-4-pyridyl disulfide-κ^2^<i>N</i>:<i>N</i>')] bis(hydrogen phthalate) monohydrate]
• Authors of publication: Zhu, Hong-Lin; Zhang, Jie; Lin, Jian-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m185
• a: 20.253 ± 0.004 Å
• b: 10.732 ± 0.002 Å
• c: 17.228 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3744.6 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes