Information card for entry 2214913

Structure parameters

• Chemical name: Diaquabis[(1<i>R</i>,2<i>R</i>)-(+)‒1,2-diphenylethylenediamine- κ^2^<i>N</i>,<i>N</i>']nickel(II) dichloride‒dichloridobis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II) (1/2)
• Formula: C76 H68 Cl6 N12 Ni3 O2
• Calculated formula: C76 H68 Cl6 N12 Ni3 O2
• SMILES: [Ni]12(Cl)(Cl)([n]3c4c(ccc5c4[n]1ccc5)ccc3)[n]1c3c(ccc4c3[n]2ccc4)ccc1.[Ni]12([OH2])([OH2])([NH2][C@@H]([C@H]([NH2]1)c1ccccc1)c1ccccc1)[NH2][C@@H]([C@H]([NH2]2)c1ccccc1)c1ccccc1.[Ni]12(Cl)(Cl)([n]3c4c(ccc5c4[n]1ccc5)ccc3)[n]1c3c(ccc4c3[n]2ccc4)ccc1.[Cl-].[Cl-]
• Title of publication: Diaquabis[(1<i>R</i>,2<i>R</i>)-(+)‒1,2-diphenylethylenediamine-κ^2^<i>N</i>,<i>N</i>']nickel(II) dichloride‒dichloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) (1/2)
• Authors of publication: Zhang, Yu-Zhen; Chen, Zi-Lu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2123 - m2123
• a: 12.39 ± 0.002 Å
• b: 13.819 ± 0.002 Å
• c: 21.261 ± 0.003 Å
• α: 90°
• β: 101.348 ± 0.002°
• γ: 90°
• Cell volume: 3569.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes