Bogdanović Goran A, Jaćimović Zeljko K, Leovac Vukadin M
VINCA Institute of Nuclear Sciences, Laboratory of Theoretical Physics and Condensed Matter Physics, PO Box 522, 11001 Belgrade, Serbia and Montenegro.
Acta Crystallogr C. 2005 Aug;61(Pt 8):m376-9. doi: 10.1107/S0108270105018913. Epub 2005 Jul 9.
The title Cu(II) complex, [Cu2(NCS)4(C6H10N4)2], represents the first crystal structure of a polynuclear transition metal complex with the 3,5-dimethyl-1H-pyrazole-1-carboxamidine ligand (HL). It is compared with previously reported crystal structures of metal complexes with the same HL ligand. The molecule contains an eight-membered binuclear Cu2(NCS)2 ring, which is centrosymmetric and in a chair conformation. The Cu atom has a distorted square-pyramidal geometry with a very elongated Cu-S bond of 2.993 (2) A. The crystal structure redetermination of the bis(3,5-dimethyl-1H-pyrazole-1-carboxamidine-kappa(2)N,N')bis(nitrato-kappaO)copper(II)complex, [Cu(NO3)2(C6H10N4)2], and analysis of its hydrogen bonds confirm the significance of the NO3 groups in the formation of a three-dimensional hydrogen-bonding network. Both complexes are centrosymmetric, the inversion centre being located at the mid-point of the Cu...Cu line in (I) and the Cu atom being located at the inversion centre in (II).
标题为Cu(II)配合物[Cu2(NCS)4(C6H10N4)2]，它代表了具有3,5-二甲基-1H-吡唑-1-甲脒配体（HL）的多核过渡金属配合物的首个晶体结构。将其与先前报道的具有相同HL配体的金属配合物的晶体结构进行了比较。该分子包含一个八元双核Cu2(NCS)2环，它是中心对称的且呈椅式构象。Cu原子具有扭曲的四方锥几何构型，其Cu-S键非常长，为2.993(2) Å。对双(3,5-二甲基-1H-吡唑-1-甲脒-κ(2)N,N')双(硝酸根-κO)铜(II)配合物[Cu(NO3)2(C6H10N4)2]的晶体结构重新测定及其氢键分析证实了NO3基团在形成三维氢键网络中的重要性。两种配合物都是中心对称的，反演中心位于(I)中Cu...Cu连线的中点，而Cu原子位于(II)中的反演中心。
