Information card for entry 2008024

Structure parameters

• Common name: [Cu(bpy)3][Ni(dmit)2]2
• Chemical name: [Tris-(2,2'-bipyridyl)copper(II)]-bis-[bis(2-thioxo-1,3-dithiole-4,5- dithiolato)nickelate(III)]
• Formula: C42 H24 Cu N6 Ni2 S20
• Calculated formula: C42 H24 Cu N6 Ni2 S20
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.[Cu]123([n]4c(cccc4)c4[n]1cccc4)([n]1c(cccc1)c1[n]3cccc1)[n]1ccccc1c1[n]2cccc1.C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2
• Title of publication: A New Ni(dmit)~2~ Salt with a Paramagnetic Cation: [Cu(bpy)~3~][Ni(C~3~S~5~)~2~]~2~
• Authors of publication: Faulmann, Christophe; Veldhuizen, Yvonne S. J.; Haasnoot, Jaap G.; Reedijk, Jan; Cassoux, Patrick
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1827 - 1830
• a: 17.066 ± 0.002 Å
• b: 16.863 ± 0.002 Å
• c: 18.487 ± 0.002 Å
• α: 90°
• β: 94.65 ± 0.011°
• γ: 90°
• Cell volume: 5302.8 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No