Information card for entry 4515228

Structure parameters

• Common name: catena-{[Cu2(amp)4Cl][Fe(ox)3]}.H2O
• Formula: C30 H34 Cl Cu2 Fe N8 O13
• Calculated formula: C30 H34 Cl Cu2 Fe N8 O13
• SMILES: [Cu]12([NH2]Cc3[n]1cccc3)([NH2]Cc1[n]2cccc1)[Cl][Cu]12([n]3ccccc3C[NH2]1)[n]1ccccc1C[NH2]2.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.O
• Title of publication: Water Vapor Single-Gas Selectivity via Flexibility of Three Potential Materials for Autonomous Indoor Humidity Control
• Authors of publication: Tsobnang, Patrice Kenfack; Hastürk, Emrah; Fröhlich, Dominik; Wenger, Emmanuel; Durand, Pierrick; Ngolui, John Lambi; Lecomte, Claude; Janiak, Christoph
• Journal of publication: Crystal Growth & Design
• Year of publication: 2019
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 2869
• a: 17.5565 ± 0.0011 Å
• b: 16.4806 ± 0.0013 Å
• c: 13.67 ± 0.0013 Å
• α: 90°
• β: 68.052 ± 0.002°
• γ: 90°
• Cell volume: 3668.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No