Information card for entry 2242358

Structure parameters

• Chemical name: Poly[[tetra-μ~3~-iodido-μ~2~-iodido-bis(μ~3~-piperidine-1-dithiocarbamato)propionitrilepentacopper(I)nickel(II)] chloroform monosolvate]
• Formula: C16 H26 Cl3 Cu5 I5 N3 Ni S4
• Calculated formula: C16 H26 Cl3 Cu5 I5 N3 Ni S4
• SMILES: [Cu]12345[Cu]678([I]2[Cu]297[I]74[Cu]4%101([I]36)([I][Cu]274([I]89))[S]12=C(N3CCCCC3)[S]5[Ni]31[S]1[Cu]4567[Cu]89%11([I]5[Cu]5%12%139[I]97[Cu]724([I]68)([I][Cu]597([I]%11%12)[S]2=C(N4CCCCC4)[S]%13[Ni]24SC(N2CCCCC2)=[S]4)[S]%103=C1N1CCCCC1)[N]#CCC)[N]#CCC.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl
• Title of publication: Crystal structure of a new mixed-metal coordination polymer consisting of Ni^II^ piperidine-dithiocarbamate and pentanuclear Cu^I^—I cluster units
• Authors of publication: Himoto, Kento; Horii, Toshiya; Oda, Shoki; Suzuki, Shimpei; Sugimoto, Kunihisa; Okubo, Takashi; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 233 - 236
• a: 11.6906 ± 0.0004 Å
• b: 13.2597 ± 0.0003 Å
• c: 12.6351 ± 0.0004 Å
• α: 90°
• β: 112.829 ± 0.004°
• γ: 90°
• Cell volume: 1805.19 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes