Information card for entry 4319203

Structure parameters

• Formula: C12 H48 B I13 O12 Zr6
• Calculated formula: C12 H42 B I13 O12 Zr6
• SMILES: CO[Zr]1234[I][Zr]567([B]89%102[Zr]2%11([I][Zr]9([I]4)([I][Zr]%10([I][Zr]8([I]1)([I]2)(OC)[I]5)([I]%11)([I]6)OC)([I]7)OC)([I]3)OC)OC.CO.[I-].CO.CO.CO.CO.CO
• Title of publication: Excision of Zirconium Iodide Clusters from Highly Cross-Linked Solids
• Authors of publication: Xiaobing Xie; Jamie N. Jones; Timothy Hughbanks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 522 - 527
• a: 17.7058 ± 0.0012 Å
• b: 17.7058 ± 0.0012 Å
• c: 13.9104 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3776.6 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No