Information card for entry 2019139

Structure parameters

• Chemical name: (Hexaaquadichlorido)neodymium(III) chloride
• Formula: Cl3 H12 Nd O6
• Calculated formula: Cl3 H12 Nd O6
• SMILES: Cl[Nd]([OH2])([OH2])([OH2])(Cl)([OH2])([OH2])[OH2].[Cl-]
• Title of publication: Structural reinvestigation of the photoluminescent complex [NdCl~2~(H~2~O)~6~]Cl
• Authors of publication: Hsieh, Kuan-Ying; Bendeif, El-Eulmi; Pillet, Sebastien; Doudouh, Abdelatif; Schaniel, Dominik; Woike, Theo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1002 - 1005
• a: 7.985 ± 0.0003 Å
• b: 6.5561 ± 0.0002 Å
• c: 9.6727 ± 0.0004 Å
• α: 90°
• β: 93.655 ± 0.004°
• γ: 90°
• Cell volume: 505.34 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0171
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes