Information card for entry 4345756

Structure parameters

• Formula: C60 H88 B4 Cu12 N24 S16 W4
• Calculated formula: C60 H88 B4 Cu12 N24 S16 W4
• SMILES: [BH]12n3c(C)cc(C)[n]3[W]34567([n]8c(cc(C)n18)C)([n]1n2c(C)cc1C)[S]1[Cu]2895[S]3[Cu]3568[S]4[Cu]7193[S]1[Cu]3467[S]8[W]9%10%11%12%134([n]4c(cc(C)n4[BH](n4c(C)cc([n]94)C)n4[n]%10c(cc4C)C)C)[S]3[Cu]346%12[S]%11[Cu]78%134[S]2[Cu]2467[S]8[W]9%10%11%12%134([n]4c(cc(C)n4[BH](n4c(C)cc([n]94)C)n4[n]%10c(cc4C)C)C)[S]4[Cu]968%12[S]3[Cu]368%10[S]%12[W]%14%15%16%17%186([n]6c(cc(C)n6[BH](n6c(C)cc([n]%146)C)n6[n]%15c(cc6C)C)C)[S]6[Cu]8%12%17([S]5[Cu]7%1349[S]2%11)[Cu]1%10%186[S]3%16
• Title of publication: Tungsten(VI)-Copper(I)-Sulfur Cluster-Supported Metal-Organic Frameworks Bridged by in Situ Click-Formed Tetrazolate Ligands.
• Authors of publication: Chen, Qiu-Fang; Zhao, Xin; Liu, Quan; Jia, Ji-Dong; Qiu, Xiao-Ting; Song, Ying-Lin; Young, David James; Zhang, Wen-Hua; Lang, Jian-Ping
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5669 - 5679
• a: 25.994 ± 0.017 Å
• b: 25.994 ± 0.017 Å
• c: 33.868 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22884 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No