Information card for entry 2226036

Structure parameters

• Chemical name: μ-Acetato-bis(μ-2-{[(3-chloro-2-hydroxypropyl)(2- pyridylmethyl)amino]methyl}phenolato)dinickel(II) chloride
• Formula: C34 H39 Cl3 N4 Ni2 O6
• Calculated formula: C34 H39 Cl3 N4 Ni2 O6
• SMILES: [Ni]12345[OH][C@@H](C[N]4(Cc4c([O]1[Ni]167([OH][C@@H](C[N]6(Cc6c([O]21)cccc6)Cc1[n]7cccc1)CCl)O[C](O3)C)cccc4)Cc1[n]5cccc1)CCl.[Cl-].[Ni]12345[OH][C@H](C[N]4(Cc4c([O]1[Ni]167([OH][C@H](C[N]6(Cc6c([O]21)cccc6)Cc1[n]7cccc1)CCl)O[C](O3)C)cccc4)Cc1[n]5cccc1)CCl.[Cl-]
• Title of publication: μ-Acetato-bis(μ-2-{[(3-chloro-2-hydroxypropyl)(2-pyridylmethyl)amino]methyl}phenolato)dinickel(II) chloride
• Authors of publication: Tiekink, Edward R. T.; Wardell, James L.; Fernandes, Christiane; Horn, Jr, Adolfo; Skakle, Janet M. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m566 - m567
• a: 19.0992 ± 0.0006 Å
• b: 18.0097 ± 0.0005 Å
• c: 10.1288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3484.01 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes