Information card for entry 1550079

Structure parameters

• Common name: Samarium(III) DAPSC nitrate tetrahydrate
• Chemical name: Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate
• Formula: C11 H23 N10 O15 Sm
• Calculated formula: C11 H23 N10 O15 Sm
• SMILES: [Sm]1234([O]=C(N)N[N]2=C(C)c2[n]3c(ccc2)C(=[N]4NC(=[O]1)N)C)([OH2])([OH2])([OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate
• Authors of publication: Gioia, Michael; Crundwell, Guy; Westcott, Barry L.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: x181454
• a: 10.0164 ± 0.0005 Å
• b: 22.7494 ± 0.0003 Å
• c: 15.0848 ± 0.0008 Å
• α: 90°
• β: 138.151 ± 0.01°
• γ: 90°
• Cell volume: 2293.3 ± 0.5 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: 0.0738
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes