Information card for entry 2015727

Structure parameters

• Chemical name: diaquabis[6-methyl-2,2-dioxo-1,2,3-oxathiazin-4-olato-κO^4^]bis(3- methylpyridine-κN)nickel(II)}
• Formula: C20 H26 N4 Ni O10 S2
• Calculated formula: C20 H26 N4 Ni O10 S2
• SMILES: c1ccc(c[n]1[Ni]([OH2])([n]1cccc(c1)C)(OC1=NS(=O)(=O)OC(=C1)C)(OC1=NS(=O)(=O)OC(=C1)C)[OH2])C
• Title of publication: Bis(acesulfamato-κ<i>O</i>^4^)diaquabis(3-methylpyridine-κ<i>N</i>)nickel(II)
• Authors of publication: Dege, Necmi; İçbudak, Hasan; Adıyaman, Elif
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m13 - m15
• a: 8.9738 ± 0.0006 Å
• b: 12.8267 ± 0.0007 Å
• c: 11.187 ± 0.0008 Å
• α: 90°
• β: 98.875 ± 0.005°
• γ: 90°
• Cell volume: 1272.25 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes