Information card for entry 2012831

Structure parameters

• Chemical name: catena-Poly[[[bis(μ-4,5-dihydrothiazole-2-thiolato)-tetrahedro-tetracopper(I)]- di-μ-4,5-dihydrothiazole-2-thiolato] dihydrate]
• Formula: C12 H20 Cu4 N4 O2 S8
• Calculated formula: C12 H16 Cu4 N4 O2 S8
• SMILES: [Cu]12345[Cu]6789[Cu]%10%11([Cu]16([S]%10C1SCC[N]4=1)([S]3C1SCC[N]9=1)[N]1=C([S]8%11)SCC1)[N]1CCSC=1[S]27[Cu]1234[Cu]6789[Cu]%10%11([Cu]16([S]%10C1SCC[N]4=1)([S]3C1SCC[N]9=1)[N]1=C([S]8%11)SCC1)[N]1CCSC=1[S]527.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[bis(μ-4,5-dihydrothiazole-2-thiolato)-<i>tetrahedro</i>-tetracopper(I)]-di-μ-4,5-dihydrothiazole-2-thiolato] dihydrate]
• Authors of publication: Du, Ji-Min; Zeng, Hui-Yi; Dong, Zhen-Chao; Guo, Guo-Cong; Huang, Jin-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m396 - m397
• a: 9.8888 ± 0.001 Å
• b: 10.7259 ± 0.001 Å
• c: 13.1808 ± 0.001 Å
• α: 69.45 ± 0.01°
• β: 82.737 ± 0.01°
• γ: 70.075 ± 0.01°
• Cell volume: 1230.7 ± 0.2 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: 0.052
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes