Information card for entry 7229781

Structure parameters

• Formula: C4 H9 N Ni O6
• Calculated formula: C4 H9 N Ni O6
• Title of publication: Screening polymorphism in a Ni(ii) metal‒organic framework: experimental observations, Hirshfeld surface analyses and DFT studies
• Authors of publication: Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 746
• a: 10.2118 ± 0.0004 Å
• b: 10.4135 ± 0.0005 Å
• c: 13.6583 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.43 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No