Information card for entry 7227809

Structure parameters

• Formula: C10 H20 N8 O18 S2 Zr
• Calculated formula: C10 H20 N8 O18 S2 Zr
• SMILES: C1(=O)C(=O)O[Zr]234(O1)(OC(=O)C(O2)=O)(OC(=O)C(=O)O3)OC(=O)C(=O)O4.C(=S)(N[NH3+])N[NH3+].C(=S)(N[NH3+])N[NH3+].O.O
• Title of publication: Hydrogen-bonded supramolecular architectures based on [Zr(C2O4)4]4− anion and protonated polyamine cations
• Authors of publication: Hamdouni, Monia; Walha, Siwar; Duhayon, Carine; Kabadou, Ahlem; Sutter, Jean-Pascal
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 1633
• a: 10.077 ± 0.009 Å
• b: 10.81 ± 0.01 Å
• c: 11.116 ± 0.011 Å
• α: 78.14 ± 0.03°
• β: 89.23 ± 0.05°
• γ: 86.71 ± 0.03°
• Cell volume: 1183.1 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0566
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No