Information card for entry 1514820

Structure parameters

• Common name: [Ni(Medopn)Zn(Me3TACN)(MeCN)](ClO4)2
• Formula: C22 H42 Cl2 N8 Ni O10 Zn
• Calculated formula: C22 H42 Cl2 N8 Ni O10 Zn
• SMILES: [Zn]123(O[N]4[Ni]56[N](=C(C(=[N]5O1)C)C)CCC[N]6=C(C=4C)C)([N]1(CC[N]2(CC[N]3(CC1)C)C)C)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Access to formally Ni(i) states in a heterobimetallic NiZn system
• Authors of publication: Uyeda, Christopher; Peters, Jonas C.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 157
• a: 11.5533 ± 0.0005 Å
• b: 22.0368 ± 0.0008 Å
• c: 12.9726 ± 0.0005 Å
• α: 90°
• β: 104.81 ± 0.002°
• γ: 90°
• Cell volume: 3193.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No