Information card for entry 1550560

Structure parameters

• Common name: 16244_Complex-3-THF
• Chemical name: NiLu(iPr2PCH2NPh)3(C4H8O)
• Formula: C43 H71 Lu N3 Ni O P3
• Calculated formula: C43 H71 Lu N3 Ni O P3
• SMILES: [Lu]123([Ni]([P](CN2c2ccccc2)(C(C)C)C(C)C)([P](CN1c1ccccc1)(C(C)C)C(C)C)[P](CN3c1ccccc1)(C(C)C)C(C)C)[O]1CCCC1
• 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: 11.4262 ± 0.001 Å
• b: 12.1111 ± 0.0011 Å
• c: 17.7291 ± 0.0016 Å
• α: 76.841 ± 0.001°
• β: 81.233 ± 0.001°
• γ: 68.244 ± 0.001°
• Cell volume: 2212.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No