Information card for entry 2241866

Structure parameters

• Chemical name: Diaquabis(2-chloropyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C12 H12 Cl2 N4 Ni O2 S2
• Calculated formula: C12 H12 Cl2 N4 Ni O2 S2
• SMILES: C(=N[Ni]([OH2])([n]1c(cccc1)Cl)(N=C=S)([OH2])[n]1c(cccc1)Cl)=S
• Title of publication: Crystal structure of diaquabis(2-chloropyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Suckert, Stefan; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1492 - 1494
• a: 19.5045 ± 0.0015 Å
• b: 7.5486 ± 0.0005 Å
• c: 14.9387 ± 0.0011 Å
• α: 90°
• β: 125.56 ± 0.007°
• γ: 90°
• Cell volume: 1789.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes