Information card for entry 1550561

Structure parameters

• Common name: 16087_Complex-2
• Chemical name: NiLu(iPr2PCH2NAr)3tacn
• Formula: C45 H72 Lu N6 Ni P3
• Calculated formula: C45 H72 Lu N6 Ni P3
• SMILES: [Lu]12345[N]67CC[N]81CC[N]2(CC6)c1ccccc1N5C[P]([Ni]([P](CN3c1c7cccc1)(C(C)C)C(C)C)[P](CN4c1c8cccc1)(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Bimetallic nickel-lutetium complexes: Tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
• Authors of publication: Lu, Connie; Ramirez, Bianca L.; Sharma, Prachi; Eisenhart, Reed; Gagliardi, Laura
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.7814 ± 0.0002 Å
• b: 10.8562 ± 0.0002 Å
• c: 20.1873 ± 0.0004 Å
• α: 78.273 ± 0.001°
• β: 79.603 ± 0.001°
• γ: 78.339 ± 0.001°
• Cell volume: 2241.69 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No