Information card for entry 2021742

Structure parameters

• Chemical name: <i>catena</i>-Poly[zinc(II)-bis[μ~2~-5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-ido-κ^2^<i>N</i>^3^:<i>S</i>]]
• Formula: C6 H6 N4 S6 Zn
• Calculated formula: C6 H6 N4 S6 Zn
• SMILES: [Zn]1[n]2nc(SC)sc2S[Zn]2(Sc3sc(SC)n[n]13)Sc1sc(SC)n[n]1[Zn]1([n]3nc(SC)sc3S2)[n]2nc(SC)sc2S[Zn](Sc2sc(SC)n[n]12)(Sc1sc(SC)nn1)Sc1sc(SC)nn1
• Title of publication: A sulfur coordination polymer with wide bandgap semiconductivity formed from zinc(II) and 5-methylsulfanyl-1,3,4-thiadiazole-2-thione
• Authors of publication: Zhang, Jun; Ma, Xiaofan; Kong, Weili; Xie, Fazhi; Yuan, Shizhen; Song, Xiaojie; Lu, Zhansheng; Xuan, Xiaopeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 18.1367 ± 0.0012 Å
• b: 18.1367 ± 0.0012 Å
• c: 8.7103 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2865.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes