Information card for entry 2222403

Structure parameters

• Chemical name: Bis(thiocyanato-κ<i>N</i>)[tris(2-pyridylmethyl)amine- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) methanol hemisolvate
• Formula: C20.5 H20 N6 Ni O0.5 S2
• Calculated formula: C20.5 H20 N6 Ni O0.5 S2
• SMILES: [Ni]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.OC
• Title of publication: Bis(thiocyanato-κ<i>N</i>)[tris(2-pyridylmethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) methanol hemisolvate
• Authors of publication: Randeniya, Sajini R.; Norman, Richard E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m771
• a: 9.482 ± 0.001 Å
• b: 15.523 ± 0.003 Å
• c: 15.839 ± 0.003 Å
• α: 73.415 ± 0.009°
• β: 87.517 ± 0.012°
• γ: 76.205 ± 0.01°
• Cell volume: 2169.1 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections: 0.913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9911
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No