Information card for entry 2211819

Structure parameters

• Chemical name: Diaquabis(5-methylpyrazine-2-carboxylato-k^2^N^1^,O)nickel(II)
• Formula: C12 H14 N4 Ni O6
• Calculated formula: C12 H14 N4 Ni O6
• SMILES: c1c(C)ncc2[n]1[Ni]1([n]3cc(C)ncc3C(=O)O1)(OC2=O)([OH2])[OH2]
• Title of publication: Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)nickel(II)
• Authors of publication: Shang, Run-Ling; Liu, Fu-Ying; Du, Lin; Li, Xiu-Bing; Sun, Bai-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m190 - m192
• a: 5.1464 ± 0.001 Å
• b: 6.4218 ± 0.0013 Å
• c: 12.142 ± 0.002 Å
• α: 104.38 ± 0.03°
• β: 90.6 ± 0.03°
• γ: 109.44 ± 0.03°
• Cell volume: 364.64 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes