Information card for entry 1529234

Structure parameters

• Chemical name: Catena-Bis(mu~2~-2-thiobarbiturato-O,O')-(mu~3~-acetato-O,O,O')- diaqua-neodymium(III) dihydrate
• Formula: C10 H17 N4 Nd O10 S2
• Calculated formula: C10 H17 N4 Nd O10 S2
• Title of publication: Synthesis and thermal transformation of a neodymium(III) complex [Nd(HTBA)2(C2H3O2)(H2O)2].2H2O to noncentrosymmetric oxosulfate Nd2O2SO4
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2015
• Journal volume: 68
• Journal issue: 11
• Pages of publication: 1865
• a: 8.5939 ± 0.0002 Å
• b: 22.9953 ± 0.0005 Å
• c: 10.1832 ± 0.0002 Å
• α: 90°
• β: 112.838 ± 0.001°
• γ: 90°
• Cell volume: 1854.64 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0201
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes