Information card for entry 1514824

Structure parameters

• Common name: [Ni(TMFdoen)Zn(Me3TACN)(THF)]BPh4
• Formula: C61 H89 B N7 Ni O6.5 Zn
• Calculated formula: C61 H89 B N7 Ni O6.5 Zn
• SMILES: [Zn]123(O[N]4[Ni]56[N](=C7C=4C(OC7(C)C)(C)C)CC[N]6=C4C(=[N]5O3)C(OC4(C)C)(C)C)([N]3(CC[N]2(C)CC[N]1(C)CC3)C)[O]1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• 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: 11.9784 ± 0.0008 Å
• b: 19.7901 ± 0.0014 Å
• c: 26.294 ± 0.0018 Å
• α: 104.912 ± 0.004°
• β: 91.396 ± 0.004°
• γ: 98.3 ± 0.004°
• Cell volume: 5947.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No