Information card for entry 4310605

Structure parameters

• Formula: C96 H144 Cl8 N32 O36 Zr6
• Calculated formula: C96 H144 Cl8 N32 O36 Zr6
• SMILES: [OH]12[Zr]3456(O)([O]=C(C(n7nc(cc7C)C)n7nc(cc7C)C)O[Zr]789%10%111[OH]1[Zr]%12%132(O)([O]=C(C(n2c(cc(C)n2)C)n2c(cc(n2)C)C)O9)([OH]2[Zr]9%141([OH]7[Zr]17([OH]38)(O)([O]=C(C(n3c(cc(C)n3)C)n3c(cc(n3)C)C)O%10)([OH]4[Zr]2([OH]91)([OH]5%12)([O]=C(C(n1c(cc(C)n1)C)n1c(cc(n1)C)C)O7)(OC(C(n1c(cc(C)n1)C)n1c(cc(n1)C)C)=[O]%13)([O]=C(C(n1nc(cc1C)C)n1nc(cc1C)C)O6)OC(C(n1nc(cc1C)C)n1nc(cc1C)C)=[O]%14)O)(O)(OC(C(n1nc(cc1C)C)n1nc(cc1C)C)=[O]%11)O)O)O.[Cl-].[Cl-].O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O
• 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: 21.947 ± 0.001 Å
• b: 28.636 ± 0.001 Å
• c: 56.476 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35494 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.2109
• Residual factor for significantly intense reflections: 0.1242
• Weighted residual factors for significantly intense reflections: 0.3693
• Weighted residual factors for all reflections included in the refinement: 0.412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.398
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No