Information card for entry 7212119

Structure parameters

• Formula: C16 H45 K N5 O78 P2 Rb0 Sn W20
• Calculated formula: C16 H45 K N5 O78 P2 Sn W20
• SMILES: c1(ccccc1)[Sn]123(O[W]456(O[W]789(O[W]%10%11%12(O[W]%13%14(=O)(O7)O[W]7%15%16(=O)O[W]%17%18(O%10)(=O)O[W](O%11)(=O)(O4)([O]6=P([O]9%12%14)([O]%15%17)[O]4[W]6(O8)(O5)(=O)O[W]4(O%13)(=O)(O7)O[W]4(O6)(O[W]567(O[W]89(O3)(O[W]3%10(O2)(O[W]2%11%12(O[W](O%16)(O%18)(O[W]%13%14(=O)(O2)O[W]2(O4)(O5)(=O)[O]6=P([O]%11%13)([O]83)[O]34[W]5(O2)(O%14)(=O)O[W]3(O%12)(O%10)(=O)O[W]4(O9)(O7)(=O)O5)(=O)=O)=O)=O)=O)=O)(=O)=O)O1)=O)=O)=O)[OH2].C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.[K+].O.O.O.O.O
• Title of publication: Mono-substituted Keggin, Wells-Dawson and {P2W21}-type polyoxometalates without positional disorder
• Authors of publication: Cao, Rui; O'Halloran, Kevin P.; Hillesheim, Daniel A.; Hardcastle, Kenneth I.; Hill, Craig L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1518
• a: 13.0559 ± 0.0017 Å
• b: 40.252 ± 0.005 Å
• c: 17.858 ± 0.003 Å
• α: 90°
• β: 108.789 ± 0.002°
• γ: 90°
• Cell volume: 8885 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No