Information card for entry 2217352

Structure parameters

• Chemical name: tetrakis[bis(1,10-phenanthroline)copper(I)] dodecatungstophosphate(V)
• Formula: C96 H64 Cu4 N16 O40 Si W12
• Calculated formula: C96 H64 Cu4 N16 O40 Si W12
• SMILES: [W]1234(O[W]567(O[W]89(O[W]%10%11%12(O[W]%13%14%15(O[W]%16(=O)([O]%176[W]6(O[W]%18%19(O[W]%20(O[W]%21%22(O[W]%23(=O)(O[W](O%18)(=O)(O1)(O%21)[O]4%19[Si]%17([O]%15%20%22)[O]9%11%23)(O%10)O8)(O%13)=O)(=O)(O6)O%14)(O2)=O)(O5)(O%16)=O)(O7)O%12)=O)=O)(=O)O3)=O)=O.[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Cu]12([n]3cccc4ccc5ccc[n]2c5c34)[n]2cccc3ccc4ccc[n]1c4c23.[Cu]12([n]3cccc4ccc5ccc[n]2c5c34)[n]2cccc3ccc4ccc[n]1c4c23.[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13
• Title of publication: An ionic organic‒inorganic hybrid: tetrakis[bis(1,10-phenanthroline)copper(I)] dodecatungstophosphate(V)
• Authors of publication: Meng, Fan-Xia; Liu, Hong-Bo; Chen, Ya-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m106 - m106
• a: 18.332 ± 0.003 Å
• b: 21.173 ± 0.003 Å
• c: 27.901 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10830 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes