Information card for entry 4300111

Structure parameters

• Formula: Be Cl18 H53 O24 Zr6
• Calculated formula: Be Cl18 O24 Zr6
• SMILES: O.[Be]1234[Zr]567([Cl][Zr]289(Cl)[Cl][Zr]2%101([Cl][Zr]3([Cl]6)([Cl][Zr]4([Cl]8)(Cl)([Cl]2)[Cl]5)([Cl][Zr]([Cl]9)([Cl]7)(Cl)[Cl]%10)Cl)Cl)Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Reduced Zirconium Halide Clusters in Aqueous Solution
• Authors of publication: Xiaobing Xie; Timothy Hughbanks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 555 - 561
• a: 13.8956 ± 0.0004 Å
• b: 13.8956 ± 0.0004 Å
• c: 13.8956 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.07 ± 0.13 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0687
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No