Zhong Kai-Long, Ni Chao
Department of Applied Chemistry, Nanjing College of Chemical Technology, Nanjing 210048, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 8;70(Pt 3):o256-7. doi: 10.1107/S1600536814002414. eCollection 2014 Mar 1.
In the structure of the title 2:1 proton-transfer compound, 2C12H8N3O2 (+)·C10H4O8 (2-), the 6-nitro-1,10-phenanthroline mol-ecules act as proton sponges, accepting protons from pyromellitic acid. The -NO2 group of one of the 6-nitro-1,10-phenanthrolin-1-ium cations is disordered and was refined with a site-occupancy ratio of 0.624 (15):0.376 (15). Two -COOH(-COO(-)) groups of the 2,5-di-carb-oxy-terephthalate dianion are disordered and were refined with site-occupancy ratios of 0.769 (4):0.231 (4) and 0.766 (5):0.234 (5). The -NO2 group of the second cation is also disordered about a pseudo-twofold rotation axis and was refined with a site-occupancy ratio of 0.903 (3):0.097 (3). There is an intra-molecular O-H⋯O hydrogen bond in the anion. The phenanthroline rings of the two cations are inclined to one another by 31.3 (1)°. In the anions, considering the major components only, the carb-oxy-lic acid groups (-COOH) are inclined to the benzene ring by 17.3 (2) and 22.3 (3)°. The carboxyl-ate groups (-COO(-)) are twisted by 9.3 (2) and 13.6 (6)° with respect to the benzene ring. In the crystal, adjacent 2,5-di-carb-oxy-terephthalate anions are linked via O-H⋯O hydrogen bonds, forming chains propagating along [010]. The cations are attached to the chain of anions by N-H⋯O hydrogen bonds.
在标题为2:1质子转移化合物2C₁₂H₈N₃O₂⁺·C₁₀H₄O₈²⁻的结构中，6-硝基-1,10-菲咯啉分子充当质子海绵，从均苯四甲酸中接受质子。6-硝基-1,10-菲咯啉-1-鎓阳离子之一的-NO₂基团无序，以0.624 (15):0.376 (15)的占有率进行精修。2,5-二羧基对苯二甲酸二阴离子的两个-COOH(-COO⁻)基团无序，以0.769 (4):0.231 (4)和0.766 (5):0.234 (5)的占有率进行精修。第二个阳离子的-NO₂基团也围绕一个伪二次旋转轴无序，以0.903 (3):0.097 (3)的占有率进行精修。阴离子中存在分子内O-H⋯O氢键。两个阳离子的菲咯啉环彼此倾斜31.3 (1)°。在阴离子中，仅考虑主要组分，羧酸基团(-COOH)相对于苯环倾斜17.3 (2)°和22.3 (3)°。羧酸盐基团(-COO⁻)相对于苯环扭转9.3 (2)°和13.6 (6)°。在晶体中，相邻的2,5-二羧基对苯二甲酸阴离子通过O-H⋯O氢键相连，形成沿[010]方向延伸的链。阳离子通过N-H⋯O氢键连接到阴离子链上。
