Information card for entry 7018676

Structure parameters

• Formula: C5 H11 N Ni O6
• Calculated formula: C5 H3 N0.99 Ni O6
• Title of publication: Influence of ligand field stabilization energy on the elastic properties of multiferroic MOFs with the perovskite architecture.
• Authors of publication: Tan, Jin-Chong; Jain, Prashant; Cheetham, Anthony K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 3949 - 3952
• a: 8.1989 ± 0.0012 Å
• b: 8.1989 ± 0.0012 Å
• c: 22.224 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1293.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No