Information card for entry 2020980

Structure parameters

• Chemical name: Tris[μ-diphenyl(pyridin-2-yl)phosphane-κ^2^<i>P</i>:<i>N</i>]di-μ~3~-iodido-tricopper(I)(3 <i>Cu</i>—<i>Cu</i>) hexafluoridophosphate
• Formula: C51 H42 Cu3 F6 I2 N3 P4
• Calculated formula: C51 H42 Cu3 F6 I2 N3 P4
• SMILES: [I]12[Cu]3456[I]7[Cu]813([Cu]247([P](c1[n]8cccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1[P]5(c1ccccc1)c1ccccc1)[P](c1[n]6cccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A novel luminescent ionic trinuclear Cu~3~I~2~ cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD‒DFT calculations
• Authors of publication: Zhu, Qiu-Meng; Song, Li; Chai, Wen-Xiang; Shen, Hang-Yan; Wei, Qin-Hua; Qin, Lai-Shun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 62 - 68
• a: 18.931 ± 0.0013 Å
• b: 12.4391 ± 0.0006 Å
• c: 21.78 ± 0.0011 Å
• α: 90°
• β: 98.012 ± 0.005°
• γ: 90°
• Cell volume: 5078.8 ± 0.5 ų
• Cell temperature: 171.6 K
• Ambient diffraction temperature: 171.6 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes