Information card for entry 4503290

Structure parameters

• Formula: C14 H27 K2 N2 O22.5 Zr
• Calculated formula: C14 H14 K2 N2 O22.5 Zr
• SMILES: [Zr]1234(OC(=O)C(=O)O1)(OC(C(O2)=O)=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.[K+].[K+].C1C[NH+]2CC[NH+]1CC2.O.O.O.O.O.O.O
• Title of publication: Modular Assembling of [Zr(C2O4)4]4−and [DabcoH2]2+Units in Supramolecular Hybrid Architectures Including an Open Framework with Reversible Sorption Properties (Dabco = 1,4-Diazabicyclo[2. 2. 2]octane)
• Authors of publication: Thétiot, Franck; Duhayon, Carine; Venkatakrishnan, Thengarai S.; Sutter, Jean-Pascal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1870
• a: 10.225 ± 0.005 Å
• b: 19.053 ± 0.005 Å
• c: 13.954 ± 0.005 Å
• α: 90°
• β: 99.509 ± 0.005°
• γ: 90°
• Cell volume: 2681.1 ± 1.8 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No