Information card for entry 2105175

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 H30 N4 Ni O13
• SMILES: C1COCCOCCOCCOCCO1.[Ni]1([OH2])([OH2])(ON(=O)=O)(ON(=[O]1)=O)[N]#CC.CC#N
• 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: 12.146 ± 0.0001 Å
• b: 12.1435 ± 0.0001 Å
• c: 16.0428 ± 0.0002 Å
• α: 90.056 ± 0.001°
• β: 105.463 ± 0.001°
• γ: 90.041 ± 0.001°
• Cell volume: 2280.58 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes