Information card for entry 2105172

Structure parameters

• Chemical name: acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(II) (15-crown-5) acetonitrile solvate
• Formula: C14 H30 N4 Ni O13
• Calculated formula: C14.0001 H30 N4.0002 Ni O13.0006
• Title of publication: [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase
• Authors of publication: Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 389 - 400
• a: 27.4626 ± 0.0004 Å
• b: 12.1845 ± 0.0002 Å
• c: 40.2287 ± 0.0006 Å
• α: 90°
• β: 122.026 ± 0.001°
• γ: 90°
• Cell volume: 11412.5 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: B 1 21 1
• Hall space group symbol: P 2yb (1/2*x,y,-1/2*x+z)
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes