Arman Hadi D, Miller Tyler, Poplaukhin Pavel, Tiekink Edward R T
Department of Chemistry, The University of Texas at San Antonio, One UTSA Circle, San Antonio, Texas 78249-0698, USA.
Acta Crystallogr Sect E Struct Rep Online. 2013 Sep 4;69(Pt 10):o1506-7. doi: 10.1107/S1600536813023490. eCollection 2013.
The asymmetric unit of title co-crystal, C14H16N4S2 (2+)·2C7H3N2O6 (-)·4C7H4N2O6, comprises a centrosymmetric dipyridinium dication, a 2,6-di-nitro-benzoate anion and two independent 2,6-di-nitro-benzoic acid mol-ecules. The pyridin-ium rings are each approximately perpendicular to the central di-thio-amide unit [dihedral angle = 80.67 (12)°]. The carboxyl-ate/carb-oxy-lic acid groups are approximately perpendicular to the benzene ring to which they are attached [dihedral angles = 78.85 (16), 81.46 (19) and 71.28 (15)°]. By contrast, the major twist exhibited by a nitro group is manifested in a dihedral angle of 32.66 (17)°. The most prominent feature of the crystal packing is linear supra-molecular chains along [1-10], featuring O-H⋯O(carboxyl-ate) and pyridinium-N-H⋯O hydrogen bonds. These are consolidated into a three-dimensional architecture by thio-amide-nitro N-H⋯O, C-H⋯O and π-π [inter-centroid distance = 3.524 (2) Å] inter-actions. One of the nitro O atoms was refined over two sites; the major site was 0.65 (7) occupied.
标题共晶体C14H16N4S2(2+)·2C7H3N2O6(-)·4C7H4N2O6的不对称单元包含一个中心对称的二吡啶鎓二价阳离子、一个2,6-二硝基苯甲酸根阴离子和两个独立的2,6-二硝基苯甲酸分子。吡啶鎓环各自与中心二硫代酰胺单元大致垂直[二面角 = 80.67 (12)°]。羧酸根/羧酸基团与它们所连接的苯环大致垂直[二面角 = 78.85 (16)、81.46 (19) 和71.28 (15)°]。相比之下，硝基呈现的主要扭转表现为二面角为32.66 (17)°。晶体堆积最显著的特征是沿[1-10]方向的线性超分子链，其具有O-H⋯O(羧酸根)和吡啶鎓-N-H⋯O氢键。这些通过硫代酰胺-硝基N-H⋯O、C-H⋯O和π-π[质心间距 = 3.524 (2) Å]相互作用巩固成三维结构。其中一个硝基O原子在两个位置上进行了精修；主要位置占有率为0.65 (7)。
