Ge Hai-Yan, Li Bao-Long
Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):m1100-1. doi: 10.1107/S1600536811027887. Epub 2011 Jul 16.
In the crystal structure of the title 1:2 adduct, [Zn(2)(NCS)(4)(C(4)H(8)N(4))(2)]·2[Zn(NCS)(2)(C(4)H(8)N(4))(2)] or (Ia)·2(Ib), each Zn(II) atom is coordinated in a distorted tetra-hedral geometry by four N atoms from two triazole rings of two 4-amino-3,5-dimethyl-1,2,4-triazole (admt) ligands and two NCS(-) ligands. In (Ia), double N(1):N(2)-bridging admt ligands connect two Zn(II) atoms, forming a dimer with a Zn(2)(admt)(2) six-membered metallacycle located on a crystallographic inversion center. In (Ib), the admt ligands exhibit monodentate N(1)-coordination modes. Weak N-H⋯N, N-H⋯S and C-H⋯S hydrogen bonds play an important role in the inter-molecular packing. The S and C atoms of two thiocyanato ligands are disordered over two sets of sites in ratios of 0.57 (3):0.43 (3) and 0.63 (3):0.37 (3), respectively.
在标题为1:2加合物[Zn(2)(NCS)(4)(C(4)H(8)N(4))(2)]·2[Zn(NCS)(2)(C(4)H(8)N(4))(2)]或(Ia)·2(Ib)的晶体结构中,每个Zn(II)原子由来自两个4-氨基-3,5-二甲基-1,2,4-三唑(admt)配体的两个三唑环的四个N原子和两个NCS(-)配体以扭曲的四面体几何构型配位。在(Ia)中,双N(1):N(2)-桥连的admt配体连接两个Zn(II)原子,形成一个在晶体学反演中心具有Zn(2)(admt)(2)六元金属环的二聚体。在(Ib)中,admt配体呈现单齿N(1)-配位模式。弱的N-H⋯N、N-H⋯S和C-H⋯S氢键在分子间堆积中起重要作用。两个硫氰酸根配体的S和C原子分别以0.57 (3):0.43 (3)和0.63 (3):0.37 (3)的比例无序分布在两组位置上。