Information card for entry 7220351

Structure parameters

• Formula: C16 H40 Cu3 Mo24 N32 O84 P2
• Calculated formula: C16 H36 Cu3 Mo24 N32 O84 P2
• SMILES: [O](=[Mo]1234O[Mo]567(O[Mo]89(O2)(O[Mo]2%10%11(O[Mo]%12%13%14(O[Mo]%15(O[Mo]%16%17(O[Mo]%18%19(=O)(O%13)O[Mo]%13(=O)(O3)(O%16)O[Mo]3%16(O1)(O[Mo]1(=O)(O%12)(O[Mo](=O)(O8)(O3)(O2)[O]%161=P([O]469)([O]%17%19%13)[O]%10%14%15)O%18)=O)(O5)=O)(O%11)(=O)O7)=O)=O)=O)=O)[Cu]12([n]3cn(c[n]3[Cu]([n]3cn(c[n]13)N)([n]1cn(cn1)N)([n]1cn(cn1)N)[OH2])N)([n]1cn(c[n]1[Cu]([n]1cn(c[n]21)N)([n]1cn(cn1)N)([n]1cn(cn1)N)[OH2])N)[O]=[Mo]1234O[Mo]567(O[Mo]89(O2)(O[Mo]2%10%11(O[Mo]%12%13(=O)(O[Mo]%14%15(=O)(O[Mo]%16%17%18(=O)O[Mo]%19%20(O1)(O[Mo]1%21(=O)(O[Mo]%22(=O)(O%14)(O%17)O[Mo](O6)(O%12)(O1)(=O)[O]%21%22=P([O]479)([O]%18%20[Mo](=O)(O8)(O%16)(O%19)O%10)[O]%11%13%15)O3)=O)O2)O5)=O)=O)=O.O.O
• Title of publication: Polyoxometalate-directed assembly of various multinuclear metal‒organic complexes with 4-amino-1,2,4-triazole and selective photocatalysis for organic dye degradation
• Authors of publication: Wang, Xiu-Li; Gong, Chun-Hua; Zhang, Ju-Wen; Liu, Guo-Cheng; Kan, Xiao-Min; Xu, Na
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4179
• a: 12.8229 ± 0.0004 Å
• b: 14.7384 ± 0.0005 Å
• c: 25.0376 ± 0.0008 Å
• α: 90°
• β: 91.34 ± 0.0001°
• γ: 90°
• Cell volume: 4730.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No