Information card for entry 4117064

Structure parameters

• Common name: [(Bis-(tetrra-n-butylammonium))-hexa((η4-1,5-cyclooctadienyl)iridium)- tetratungstate 4-acetonitrile solvate]
• Formula: C88 H156 Ir6 N6 O16 W4
• Calculated formula: C88 H118.92 Ir6 N6 O16 W4
• Title of publication: 2CH3CN@(n-Bu4N)2[{Ir(1,5-COD)}6W4O16].2CH3CN: A Hybrid Inorganic-Organometallic, Flexible Cavity Host, Acetonitrile-Guest Complex Composed of a [W4O4]n+ Tetratungstate Cube and Six Polyoxoanion-Supported (1,5-COD)Ir+ Organometallic Groups
• Authors of publication: Yoshihito Hayashi; Frank Müller; Yin Lin; Susie M. Miller; Oren P. Anderson; Richard G. Finke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 11401 - 11407
• a: 24.8856 ± 0.0006 Å
• b: 18.6662 ± 0.0005 Å
• c: 45.7427 ± 0.0012 Å
• α: 90°
• β: 93.545 ± 0.001°
• γ: 90°
• Cell volume: 21207.7 ± 0.9 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1197
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.1811
• Weighted residual factors for significantly intense reflections: 0.134
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No