Information card for entry 4507945

Structure parameters

• Formula: C72 H72 B Cu3 N18 O45 W12
• Calculated formula: C72 H60 B Cu3 N18 O40 W12
• SMILES: c1cc2c3cccc[n]3[Cu]34[n]2n1Cc1ccc(cc1)Cn1ccc2[n]1[Cu]1([n]5c2cccc5)[n]2c(ccn2Cc2ccc(cc2)Cn2ccc5[n]2[Cu]2([n]6c(ccn6Cc6ccc(cc6)Cn6ccc([n]36)c3[n]4cccc3)c3cccc[n]23)[n]2c5cccc2)c2cccc[n]12.O1[W]234(=O)O[W]567([O]82[B]29[O]%10[W]%11%12(O[W]%13%14%10(O[W]%10(=O)(O[W]%15%16(O[W]%17(O5)(O[W]5%18([O]2[W]1(O5)(O[W](=O)(O%10)(O%18)O%15)(O%11)=O)(=O)O7)([O]9[W](O%17)(=O)(O%14)(O[W]8(O6)(O%13)(=O)O4)O%16)=O)=O)O%12)=O)(=O)O3)=O
• Title of publication: Polyoxometalate-Induced New Self-Assemblies Based on Copper Ions and Bichelate-Bridging Ligands
• Authors of publication: Wang, Xin; Zhang, Mao-Mao; Hao, Xiu-Li; Wang, Yong-Hui; Wei, Ying; Liang, Fu-Shun; Xu, Li-Jie; Li, Yang-Guang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3454
• a: 21.6328 ± 0.0009 Å
• b: 21.6328 ± 0.0009 Å
• c: 21.6328 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10123.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No