Information card for entry 2014024

Structure parameters

• Common name: Barium zirconium oxalate hydrate
• Chemical name: Triaquatetraoxalatodibarium(II)zirconium(IV)
• Formula: C8 H6 Ba2 O19 Zr
• Calculated formula: C8 H6 Ba2 O19 Zr
• SMILES: C1(=O)O[Zr]234(OC(=O)C(=O)O2)(OC(C(O3)=O)=O)(OC(=O)C(O4)=O)OC1=O.[Ba+2].[Ba+2].O.O.O
• Title of publication: Dibarium zirconium tetraoxalate trihydrate
• Authors of publication: Vertruyen, Bénédicte; Robertz, Bénédicte; Guillaume, Bernard; Rulmont, André; Spirlet, Marie-Rose
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m233 - m234
• a: 9.201 ± 0.0012 Å
• b: 29.032 ± 0.005 Å
• c: 9.2079 ± 0.0017 Å
• α: 90°
• β: 115.45 ± 0.03°
• γ: 90°
• Cell volume: 2221 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes