Information card for entry 4349639

Structure parameters

• Formula: C59 H54 B Cu F4 Ni P4 S2
• Calculated formula: C59 H54 B Cu F4 Ni P4 S2
• SMILES: C1CC[S]2[Cu]34([Ni]52([P](CC[P]5(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[S]14)[P](c1ccccc1)(c1ccccc1)c1ccccc1[P]3(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Heteronuclear assembly of Ni‒Cu dithiolato complexes: synthesis, structures, and reactivity studies
• Authors of publication: Chu, Xiaoxiao; Xu, Xin; Su, Hao; Raje, Sakthi; Angamuthu, Raja; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 706
• a: 11.637 ± 0.004 Å
• b: 14.059 ± 0.005 Å
• c: 19.665 ± 0.007 Å
• α: 87.551 ± 0.003°
• β: 77.012 ± 0.003°
• γ: 83.794 ± 0.003°
• Cell volume: 3116 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.1358
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.678
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No