Information card for entry 2237271

Structure parameters

• Chemical name: <i>catena</i>-Poly[μ~2~-iodido-diiodidobis(μ~3~-pyridine-2-thione- κ^3^<i>S</i>:<i>S</i>:<i>S</i>)(μ~2~-pyridine-2-thione- κ^2^<i>S</i>:<i>S</i>)tricopper(I)]
• Formula: C15 H15 Cu3 I3 N3 S3
• Calculated formula: C15 H15 Cu3 I3 N3 S3
• SMILES: [Cu]123[I][Cu]4(I)[S](=c5[nH]cccc5)[Cu](I)[S](=c5[nH]cccc5)[Cu]([I]5)([S]14=c1[nH]cccc1)[S]2(=c1[nH]cccc1)[Cu]5(I)[S]1(=c2[nH]cccc2)[Cu](I)([S]3=c2[nH]cccc2)[S]2(=c3[nH]cccc3)[Cu]3(I)[S]4(=c5[nH]cccc5)[Cu]5([I]3)[S](=c3[nH]cccc3)([Cu]4([I]3)[S]([Cu]12I)=c1[nH]cccc1)[Cu]3(I)[S](=c1[nH]cccc1)[Cu](I)[S]5=c1[nH]cccc1
• Title of publication: <i>catena</i>-Poly[μ~2~-iodido-diiodidobis(μ~3~-pyridine-2-thione-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)(μ~2~-pyridine-2-thione-κ^2^<i>S</i>:<i>S</i>)tricopper(I)]
• Authors of publication: Ke, Fang; Wu, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: m87
• a: 10.035 ± 0.001 Å
• b: 10.922 ± 0.0011 Å
• c: 12.25 ± 0.0015 Å
• α: 105.956 ± 0.002°
• β: 100.088 ± 0.003°
• γ: 109.377 ± 0.003°
• Cell volume: 1164.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes