Information card for entry 4300112

Structure parameters

• Formula: Cl18 H53 Mn O24 Zr6
• Calculated formula: Cl18 Mn O24 Zr6
• SMILES: O.[Cl]1[Zr]234(Cl)[Mn]5678[Zr]9%10%11([Cl][Zr]6%12([Cl]2)([Cl][Zr]7([Cl][Zr]15([Cl]%10)([Cl][Zr]8([Cl]%12)([Cl]3)(Cl)[Cl]%11)Cl)([Cl]9)([Cl]4)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: 14.029 ± 0.003 Å
• b: 14.029 ± 0.003 Å
• c: 14.029 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2761.1 ± 1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.0692
• Goodness-of-fit parameter for all reflections: 1.195
• Goodness-of-fit parameter for significantly intense reflections: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No