Information card for entry 2021036

Structure parameters

• Chemical name: [Bis(diphenylphosphoryl)methane-κ^2^<i>O</i>,<i>O</i>']zinc(II) tetraiodidozinc(II)
• Formula: C75 H66 I4 O6 P6 Zn2
• Calculated formula: C75 H66 I4 O6 P6 Zn2
• SMILES: [Zn]123([O]=P(c4ccccc4)(CP(=[O]3)(c3ccccc3)c3ccccc3)c3ccccc3)([O]=P(CP(=[O]2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)CP(=[O]1)(c1ccccc1)c1ccccc1.I[Zn](I)([I-])[I-]
• Title of publication: Three zinc iodide complexes based on phosphane ligands: syntheses, structures, optical properties and TD‒DFT calculations
• Authors of publication: Chen, Di; Wang, Qiu-Hua; Chai, Wen-Xiang; Song, Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 18.982 ± 0.0009 Å
• b: 15.9507 ± 0.0006 Å
• c: 24.9714 ± 0.001 Å
• α: 90°
• β: 90.352 ± 0.004°
• γ: 90°
• Cell volume: 7560.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes