Information card for entry 7000434

Structure parameters

• Formula: C29 H48 B F4 N Ni P2 S
• Calculated formula: C29 H48 B F4 N Ni P2 S
• SMILES: [Ni]12(Sc3ccccc3)[P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Cationic and neutral NiII complexes containing a non-innocent PNP ligand: formation of alkyl and thiolate species
• Authors of publication: van der Vlugt, Jarl Ivar; Lutz, Martin; Pidko, Evgeny A.; Vogt, Dieter; Spek, Anthony L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 1016 - 1023
• a: 14.2312 ± 0.0001 Å
• b: 13.737 ± 0.0001 Å
• c: 18.16 ± 0.0001 Å
• α: 90°
• β: 117.178 ± 0.0003°
• γ: 90°
• Cell volume: 3158.21 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No