Information card for entry 2022307

Structure parameters

• Chemical name: [μ~2~-1,3-Bis(diphenylphosphanyl)propane-κ^2^<i>P</i>:<i>P</i>']di-μ~3~-iodido-di-μ~2~-iodido-[1-(pyridin-3-yl)ethan-1-one-κ<i>N</i>]tetracopper(I) dichloromethane disolvate
• Formula: C70 H70 Cl4 Cu4 I4 N2 O2 P4
• Calculated formula: C70 H70 Cl4 Cu4 I4 N2 O2 P4
• SMILES: c1c([P]2(c3ccccc3)CCC[P](c3ccccc3)(c3ccccc3)[Cu]3([I]4[Cu]52[I]2[Cu]4([I]3)[P](c3ccccc3)(c3ccccc3)CCC[P](c3ccccc3)(c3ccccc3)[Cu]2([I]5)[n]2cc(ccc2)C(=O)C)[n]2cc(ccc2)C(=O)C)cccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis, structure and photophysical properties of two tetranuclear copper(I) iodide complexes based on acetylpyridine and diphosphine mixed ligands
• Authors of publication: Cao, Bing-Jun; Li, Ran; Huang, Xi-He
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 61 - 67
• a: 11.95 ± 0.002 Å
• b: 12.443 ± 0.003 Å
• c: 13.06 ± 0.003 Å
• α: 83.43 ± 0.03°
• β: 86.3 ± 0.03°
• γ: 83.76 ± 0.03°
• Cell volume: 1915.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes