Information card for entry 2203851

Structure parameters

• Chemical name: Poly[[diaquanickel(II)]-μ-(4-pyridysulfanyl)acetato-nickel(II)-tri- μ-(4-pyridysulfanyl)acetato]
• Formula: C28 H28 N4 Ni2 O10 S4
• Calculated formula: C28 H28 N4 Ni2 O10 S4
• SMILES: [Ni]1234([O]=C(O1)CSc1cc[n](cc1)[Ni]1(OC(=O)CSc5cc[n]3cc5)([OH2])([OH2])OC(=O)CSc3cc[n](cc3)[Ni]35([O]=C(O3)CSc3cc[n]1cc3)([O]=C(O5)CSc1ccncc1)[n]1ccc(SCC(=O)[O-])cc1)[O]=C(O2)CSc1cc[n](cc1)[Ni](OC(=O)CSc1cc[n]4cc1)([OH2])[OH2]
• Title of publication: Poly[[diaquanickel(II)]-μ-(4-pyridysulfanyl)acetato-nickel(II)-tri-μ-(4-pyridysulfanyl)acetato]
• 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: m935 - m936
• a: 15.775 ± 0.001 Å
• b: 5.7314 ± 0.0004 Å
• c: 16.95 ± 0.001 Å
• α: 90°
• β: 97.726 ± 0.001°
• γ: 90°
• Cell volume: 1518.59 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes