Information card for entry 4511362

Structure parameters

• Formula: C16 H26 N4 O17 Zr
• Calculated formula: C16 H26 N4 O17 Zr
• SMILES: [Zr]1234(OC(=O)C(=O)O1)(OC(=O)C(=O)O4)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.C1[NH2+]CC[NH2+]C1.[NH2+]1CC[NH2+]CC1.O
• Title of publication: Charge-Assisted Hydrogen-Bonded Assemblage of an Anionic {M(C2O4)4}4-Building Unit and Organic Cations: A Versatile Approach to Hybrid Supramolecular Architectures
• Authors of publication: Imaz, Inhar; Thillet, Anthony; Sutter, Jean-Pascal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1753
• a: 9.039 ± 0.004 Å
• b: 13.392 ± 0.006 Å
• c: 19.109 ± 0.006 Å
• α: 90°
• β: 98.3 ± 0.03°
• γ: 90°
• Cell volume: 2288.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1066
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No