Information card for entry 2205219

Structure parameters

• Chemical name: catena-Poly[diethylenetriaminium [ferrate(III)-tri-μ-sulfato-κ^6^O:O'] monohydrate]
• Formula: C4 H18 Fe N3 O13 S3
• Calculated formula: C4 H18 Fe N3 O13 S3
• SMILES: [Fe]12(OS(=O)(=O)[O-])(OS(=O)(=O)[O-])(OS(=O)(=O)[O-])OS(=O)(=O)O[Fe](OS(=O)(=O)O1)OS(=O)(=O)O2.O.[NH3+]CC[NH2+]CC[NH3+].O.[NH3+]CC[NH2+]CC[NH3+]
• Title of publication: <i>catena</i>-Poly[diethylenetriaminium [ferrate(III)-tri-μ-sulfato-κ^6^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Fu, Yun-Long; Xu, Zhi-Wei; Ren, Jia-Lin; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m593 - m595
• a: 9.1329 ± 0.0008 Å
• b: 18.882 ± 0.002 Å
• c: 8.8856 ± 0.0007 Å
• α: 90°
• β: 103.264 ± 0.001°
• γ: 90°
• Cell volume: 1491.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.059
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes