Information card for entry 2203850

Structure parameters

• Chemical name: catena-Poly[[aquanickel(II)]-di-μ-(4-pyridylsulfanyl)acetato]
• Formula: C14 H14 N2 Ni O5 S2
• Calculated formula: C14 H14 N2 Ni O5 S2
• SMILES: [Ni]12([OH2])[O]=C(O1)CSc1cc[n](cc1)[Ni]1([OH2])([O]=C(O1)CSc1cc[n]2cc1)(OC(=O)CSc1cc[n]2cc1)[n]1ccc(cc1)SCC(=O)O[Ni]123([OH2])[O]=C(O1)CSc1cc[n](cc1)[Ni]1([OH2])([O]=C(O1)CSc1cc[n]3cc1)(OC(=O)CSc1ccncc1)[n]1ccc(cc1)SCC(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[aquanickel(II)]-di-μ-(4-pyridylsulfanyl)acetato-κ^6^<i>N</i>:<i>O,O</i>;<i>O,O</i>':<i>N</i>]
• Authors of publication: Huang, Yong-Qing; Zhang, Hui; Chen, Jian-Gu; Zou, Wei; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m933 - m934
• a: 8.1693 ± 0.0004 Å
• b: 10.343 ± 0.0005 Å
• c: 10.6876 ± 0.0005 Å
• α: 67.371 ± 0.001°
• β: 73.176 ± 0.001°
• γ: 86.825 ± 0.001°
• Cell volume: 796.25 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes