Information card for entry 4319204

Structure parameters

• Formula: C H20 I14 O10 Zr6
• Calculated formula: C I14 O10 Zr6
• SMILES: [I]1[Zr]234([I][Zr]567([C]89%102[Zr]2%11([I][Zr]9([I][Zr]8([I]3)([I][Zr]1%10([I]5)([I]2)[OH2])([I]%11)[OH2])([I]6)([I]4)[OH2])([I]7)[OH2])[OH2])[OH2].[I-].O.O.[I-].O.O
• 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: 10.1566 ± 0.0005 Å
• b: 10.4513 ± 0.0005 Å
• c: 10.7549 ± 0.0006 Å
• α: 117.552 ± 0.001°
• β: 96.443 ± 0.001°
• γ: 96.617 ± 0.001°
• Cell volume: 987.5 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No