Information card for entry 4004075

Structure parameters

• Formula: C36 H56 Ag Cl8 Fe N4
• Calculated formula: C36 H56 Ag Cl8 Fe N4
• SMILES: [Ag](Cl)[Cl-].[Fe](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[NH3+]C[C@H](C)c1ccccc1.[NH3+]C[C@H](C)c1ccccc1.[NH3+]C[C@H](C)c1ccccc1.[NH3+]C[C@H](C)c1ccccc1
• Title of publication: Chemical Control of Magnetic Ordering in Hybrid Fe–Cl Layered Double Perovskites
• Authors of publication: Xue, Jie; Wang, Ziyu; Comstock, Andrew; Wang, Zhiyu; Sung, Herman H. Y.; Williams, Ian D.; Sun, Dali; Liu, Junwei; Lu, Haipeng
• Journal of publication: Chemistry of Materials
• Year of publication: 2022
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 2813 - 2823
• a: 7.7313 ± 0.0001 Å
• b: 35.4619 ± 0.0005 Å
• c: 7.7347 ± 0.0001 Å
• α: 90°
• β: 90.807 ± 0.001°
• γ: 90°
• Cell volume: 2120.39 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0843
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No