Information card for entry 4310606

Structure parameters

• Formula: C56 H96 Cl4 N8 O14 Zr2
• Calculated formula: C56 H96 Cl4 N8 O14 Zr2
• SMILES: C12C(=O)O[Zr]3([n]4c(cc(n14)C)C)([n]1c(cc(n21)C)C)([OH][Zr]12([n]4c(cc(C)n4C(C(=O)O2)n2[n]1c(cc2C)C)C)([OH]3)(Cl)Cl)(Cl)Cl.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: New Complexes of Zirconium(IV) and Hafnium(IV) with Heteroscorpionate Ligands and the Hydrolysis of Such Complexes To Give a Zirconium Cluster#
• Authors of publication: A. Otero; J. Fernández-Baeza; A. Antiñolo; J. Tejeda; A. Lara-Sánchez; L. Sánchez-Barba; M. Fernández-López; I. López-Solera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1350 - 1358
• a: 12.048 ± 0.001 Å
• b: 12.491 ± 0.001 Å
• c: 13.052 ± 0.001 Å
• α: 104.26 ± 0.01°
• β: 104.24 ± 0.01°
• γ: 107.2 ± 0.01°
• Cell volume: 1707.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No