Information card for entry 7109330

Structure parameters

• Formula: C49.5 H27 Cl3 F10 N4 Pb Pt2 S2
• Calculated formula: C49 H26 Cl2 F10 N4 Pb Pt2 S2
• SMILES: [Pt]1([S](c2[n]3cccc2)[Pb]23[S](c3[n]2cccc3)[Pt]2([n]3cccc4ccc5cccc2c5c34)c2c(c(c(c(c2F)F)F)F)F)([n]2cccc3ccc4cccc1c4c23)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: Solvent-induced lone pair activity tuning and vapoluminescence in a Pt2Pb cluster
• Authors of publication: Jesus R. Berenguer; Elena Lalinde; Antonio Martin; M. Teresa Moreno; Santiago Ruiz; Sergio Sanchez; Hamid R. Shahsavari
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5067
• a: 12.3991 ± 0.0003 Å
• b: 13.1073 ± 0.0004 Å
• c: 17.2525 ± 0.0006 Å
• α: 100.356 ± 0.003°
• β: 101.793 ± 0.003°
• γ: 111.777 ± 0.003°
• Cell volume: 2445.98 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No