Information card for entry 7204892

Structure parameters

• Common name: (Cu(Me-tri)2)(Ni(dmit)2)2
• Formula: C60 H42 Cu N6 Ni2 S20
• Calculated formula: C60 H42 Cu N6 Ni2 S20
• SMILES: C12=C(SC(=S)S2)S[Ni]2(S1)SC1SC(=S)SC=1S2.[N]12=Cc3cc(ccc3[N]3[Cu]451([N]1c6c(C=[N]5c5c(C=[N]4c4c(C=1)cc(cc4)C)cc(cc5)C)cc(cc6)C)[N](c1c(C=3)cc(cc1)C)=Cc1cc(ccc21)C)C.C1(=S)SC2=C(S1)S[Ni]1(S2)SC2=C(S1)SC(=S)S2
• Title of publication: The d-L(?)-? type of charge-transfer salt [Cu(Me-tri)2][Ni(dmit)2]2: Interaction between copper(ii) d- and Ni(dmit)2 ?-electrons via�?-conjugated macrocyclic ligandsElectronic supplementary information (ESI) available: crystallographic data in cif format. See http://www.rsc.org/suppdata/cp/b2/b212555b/
• Authors of publication: Sakai, Ken-ichi; Akutagawa, Tomoyuki; Hasegawa, Tatsuo; Nakamura, Takayoshi
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 2469
• a: 12.7989 ± 0.0006 Å
• b: 13.3927 ± 0.0007 Å
• c: 11.2746 ± 0.0005 Å
• α: 94.064 ± 0.002°
• β: 96.445 ± 0.003°
• γ: 61.588 ± 0.002°
• Cell volume: 1688.74 ± 0.14 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No