Information card for entry 4516412

Structure parameters

• Formula: C64 H296 Cu20 In32 N64 S78
• Calculated formula: C54 Cu20 In32 N36 S78
• SMILES: C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].[NH3+]CCN.S1[In]2(S[In]34[S]5[Cu]67S89[Cu]%10%11[S]4[In]4(S2)[S]2[In]15S[In]15S[In]%12(=S)S[In]%13([S]61)S[In]16S[In]%14(=S)S[In](S3)([S]71)[S]%11[In]1(S%14)[S]6[Cu]39[S]%13[In]6(S%12)[S]5[Cu]82[S]2[In]5(S4)[S]%10[In]4(S1)[S]3[In]2(S6)[S][In]([S]5)(=S)S4)=S.[Cu]12345[Cu]6789[S]1[Cu]1%1039[Cu]39%11%12[Cu]%13%14%157[S]6[Cu]678%13[Cu]8%13%16%17[S]6[Cu]627%13[Cu]274([Cu]4%13%16([Cu]9%158([S]3%14)[S]%174)[Cu]1%112([S]%10%12)[S]7%13)[S]56.C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].C(CN)[NH3+].S=[In]12S[In]34[S]5[Cu]67[S]8[In]9%10S[In]%11(=S)S[In]8(S3)[S]3[Cu]8%12[S]4[In]4(S2)[S]2[Cu]%13%14[S]%15[In]%16(S[In]%17(=S)S[In]([S]6%16)(S9)[S]6[Cu]9([S]%10[In]3(S%11)S[In]3%10[S]%12[In]%11(S4)[S]%14[In](S[In]%156S%17)([S]93)S[In](S%11)(S%10)=S)S78%13)S[In]52S1
• Title of publication: Co-assembled T4-Cu4In16S35 and Cubic Cu12S8 Clusters: A Crystal Precursor for Near-Infrared Absorption Material
• Authors of publication: Zhao, Xiao-Wei; Qian, Li-Wen; Su, Hu-Chao; Mo, Chong-Jiao; Que, Chen-Jie; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5749
• a: 20.0486 ± 0.0004 Å
• b: 20.0486 ± 0.0004 Å
• c: 71.773 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24983.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No