Information card for entry 2021643

Structure parameters

• Chemical name: {1,3-Bis[(diphenylphosphanyl)methyl]hexahydropyrimidin-2-yl-κ<i>N</i>^2^}(2,6-dimethylphenyl isocyanide-κ<i>C</i>)nickel(II) hexafluoridophosphate 0.70-hydrate
• Formula: C39 H40.41 Cl F6 N3 Ni O0.7 P3
• Calculated formula: C39 H40.404 Cl F6 N3 Ni O0.702 P3
• Title of publication: Crystal structure and DFT analyses of a pentacoordinated PCP pincer nickel(II) complex
• Authors of publication: Subramaniyan, Vasudevan; Kumar, Ashok; Govindaraj, Anbarasu; Mani, Ganesan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 9.7632 ± 0.0005 Å
• b: 10.8846 ± 0.0005 Å
• c: 18.5771 ± 0.0009 Å
• α: 99.687 ± 0.001°
• β: 91.504 ± 0.001°
• γ: 93.472 ± 0.001°
• Cell volume: 1941.11 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes