Information card for entry 7702794

Structure parameters

• Formula: C6 H12 Cl4 S3 Zr
• Calculated formula: C6 H12 Cl4 S3 Zr
• Title of publication: Synthesis, properties and crystal structures of 6-, 7- and 8-coordinate Zr(iv) and Hf(iv) complexes involving thioether and selenoether ligands
• Authors of publication: Hart, Richard; Levason, William; Patel, Bhavesh; Reid, Gillian
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3153
• a: 11.5442 ± 0.001 Å
• b: 8.4604 ± 0.0007 Å
• c: 13.9222 ± 0.0013 Å
• α: 90°
• β: 98.27 ± 0.004°
• γ: 90°
• Cell volume: 1345.6 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections: 2.322
• Goodness-of-fit parameter for all reflections included in the refinement: 2.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No