Information card for entry 2235325

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4- oxadiazol-2-yl]sulfanyl}acetato)]
• Formula: C18 H16 N6 Ni O8 S2
• Calculated formula: C18 H16 N6 Ni O8 S2
• SMILES: [Ni]1([OH2])([OH2])(OC(=O)CSc2oc(nn2)c2cc[n](cc2)[Ni](OC(=O)CSc2oc(nn2)c2cc[n]1cc2)([OH2])[OH2])(OC(=O)CSc1oc(nn1)c1ccncc1)[n]1ccc(cc1)c1nnc(o1)SCC(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)]
• Authors of publication: Gao, Ru-Qin; Xia, Chao-Hui; Li, Guo-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m763 - m764
• a: 11.8862 ± 0.0018 Å
• b: 5.6431 ± 0.0009 Å
• c: 15.5 ± 0.002 Å
• α: 90°
• β: 95.687 ± 0.002°
• γ: 90°
• Cell volume: 1034.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes