Information card for entry 7022173

Structure parameters

• Formula: C52 H52 Cu3 N18 O92 Si2 W24
• Calculated formula: C52 H52 Cu3 N18 O92 Si2 W24
• SMILES: c1cc(cc[n]1[Cu]1(n2n[n](nc2c2[n]1cccc2)[Cu]([OH2])([OH2])([n]1nn2c(n1)c1[n](cccc1)[Cu]2([n]1ccc(c2ccncc2)cc1)([n]1ccc(cc1)c1ccncc1)[OH2])([OH2])[OH2])([n]1ccc(c2ccncc2)cc1)[OH2])c1ccncc1.O=[W]1234O[W]567(=O)O[W]89(O1)(O[W]1%10%11([O]%129[W]9(O[W]%13%14(O3)(O[W]3%15(O2)(=O)[O]4%14[Si]2%12[O]46[W]6(O%15)(=O)(O[W]%12(O3)(O[W]3(O[W](O%13)(O%12)(=O)(O9)[O]23)(=O)(O%10)O[W]4(O5)(=O)(O%11)O6)=O)O7)=O)(O8)(=O)O1)=O)=O.O.O.O.O=[W]1234O[W]567(=O)O[W]89%10(O[W]%11%12%13(O[W]%14%15(O[W]%16%17(O2)(=O)O[W]2%18(O3)(=O)O[W]3(O%11)(O%14)(=O)O[W]%11%14(O%18)(O[W]%18(O1)(O[W](=O)(O%12)([O]%11%18[Si]([O]4%172)([O]69[W](O%16)(=O)(O%15)(O7)O%10)[O]%133)(O8)O%14)(O5)=O)=O)=O)=O)=O.O.O.O
• Title of publication: Secondary spacer modulated assembly of polyoxometalate based metal-organic frameworks.
• Authors of publication: Sha, Jing-Quan; Sun, Jing-Wen; Li, Meng-Ting; Wang, Cheng; Li, Guang-Ming; Yan, Peng-Fei; Sun, Long-Jiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1667 - 1677
• a: 14.123 ± 0.005 Å
• b: 22.071 ± 0.005 Å
• c: 23.477 ± 0.005 Å
• α: 90°
• β: 125.865 ± 0.013°
• γ: 90°
• Cell volume: 5930 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1149
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No