Guino-O Marites A, Folstad Matthew J, Janzen Daron E
Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.
Department of Chemistry and Biochemistry, St Catherine University, 2004 Randolph Avenue, St Paul, MN 55105, USA.
Acta Crystallogr E Crystallogr Commun. 2015 Jan 3;71(Pt 2):128-32. doi: 10.1107/S2056989014027881. eCollection 2015 Feb 1.
In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).
在2,6-双-(1,2,4-三唑-3-基)甲基取代吡啶化合物C₁₁H₁₁N₇（I）和三碘化碘盐C₁₃H₁₇N₇(2+)·I⁻·I₃⁻（II）的结构中，（I）中两个三唑环与吡啶环之间的二面角为66.4 (1)°和74.6 (1)°，（II）中为68.4 (2)°，其中双阳离子位于一个晶体学镜面平面上。（I）的整体堆积结构是二维的，层平行于(001)平面。在（II）中，三碘阴离子位于镜面平面内，占据两个三唑取代基之间的空间，并且发现存在轻微无序[占有率0.9761 (9):0.0239 (9)]。结构（II）的整体堆积可以描述为二维的，层平行于(001)平面堆积。在晶体中，（I）和（II）中主要的分子间相互作用涉及三唑环第三位的酸性氢原子，在（I）中通过弱C-H⋯N氢键与三唑N原子受体相互作用，在（II）中通过C-H⋯I相互作用与卤化物抗衡离子相互作用。
