Information card for entry 4503293

Structure parameters

• Formula: C26 H40 K2 N4 O34 Zr2
• Calculated formula: C26 H40 K2 N4 O34 Zr2
• SMILES: C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC1=[O][Zr]235(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)(OC(=O)C(=O)O5)OC1=[O]4.C1C[NH+]2CC[NH+]1CC2.[K+].O.O.O.C1C[NH+]2CC[NH+]1CC2.[K+].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: 13.391 ± 0.001 Å
• b: 10.3878 ± 0.0008 Å
• c: 14.712 ± 0.0011 Å
• α: 90°
• β: 90.875 ± 0.009°
• γ: 90°
• Cell volume: 2046.2 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No