Information card for entry 2203043

Structure parameters

• Chemical name: tris(hydroxonium) μ~12~-phosphato-tetracosa-μ~2~-oxo-dodecaoxododecatungsten hexakis(benzo-15-crown-5)‒methanol‒water (1/1/1)
• Formula: C85 H135 O75 P W12
• Calculated formula: C85 H124 O75 P W12
• SMILES: [W]1234([O]56[W]78(O4)(O[W]49%10([O]%11%12[W]%13(=O)(O1)(O[W]1%14([O]%15%16[W]%17%18(O1)(O[W]%11(O%13)(O9)(=O)O[W]19([O]%11([W](O%10)(O8)(O1)(O[W]1%11(O[W]%15(O%14)(O%17)(=O)O[W]5(O3)(=O)(O7)O1)(O9)=O)=O)=P6%12%16)(O%18)=O)=O)(=O)O2)O4)=O)=O)=O.c12ccccc1OCCOCCOCCOCCO2.c12ccccc1OCCOCCOCCOCCO2.c12ccccc1OCCOCCOCCOCCO2.c12ccccc1OCCOCCOCCOCCO2.c12ccccc1OCCOCCOCCOCCO2.c12ccccc1OCCOCCOCCOCCO2.OC.[OH3+].[OH3+].[OH3+].O
• Title of publication: A novel supramolecular organic‒inorganic adduct containing α-Keggin-type [PW~12~O~40~]^3{-^} anions and benzo-15-crown-5 molecules
• Authors of publication: Almeida Paz, Filipe A.; Sousa, Filipa L.; Soares-Santos, Paula C. R.; Cavaleiro, Ana M. V.; Nogueira, Helena I. S.; Klinowski, Jacek; Trindade, Tito
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m1 - m5
• a: 16.89 ± 0.003 Å
• b: 42.101 ± 0.008 Å
• c: 17.393 ± 0.004 Å
• α: 90°
• β: 101.66 ± 0.03°
• γ: 90°
• Cell volume: 12113 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes