Patel Nilan V, Golab Joseph T, Kaduk James A
Illinois Mathematics and Science Academy, 1500 Sullivan Road, Aurora IL 60506 , USA.
Department of Chemistry, North Central College, 131 S. Loomis, St., Naperville IL, 60540 , USA.
IUCrdata. 2020 May 12;5(Pt 5):x200612. doi: 10.1107/S2414314620006124. eCollection 2020 May.
The crystal structure of di-ammonium potassium citrate, 2NH ·K·CHO , has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory. The KO coordination polyhedra are isolated. The ammonium cations and the hydro-phobic methyl-ene sides of the citrate anions occupy the spaces between the coordination polyhedra. Each hydrogen atom of the ammonium ions acts as a donor in a charge-assisted N-H⋯O, N-H⋯(O,O) or N-H⋯(O,O,O) hydrogen bond. There is an intra-molecular O-H⋯O hydrogen bond in the citrate anion between the hydroxide group and one of the terminal carboxyl-ate groups.
柠檬酸二铵钾(2NH₄·K·C₆H₅O₇)的晶体结构已通过实验室X射线粉末衍射数据解析和精修,并使用密度泛函理论进行了优化。钾离子的配位多面体是孤立的。铵阳离子和柠檬酸根阴离子的疏水亚甲基侧占据配位多面体之间的空间。铵离子的每个氢原子在电荷辅助的N-H⋯O、N-H⋯(O,O)或N-H⋯(O,O,O)氢键中作为供体。在柠檬酸根阴离子中,羟基与一个末端羧酸根基团之间存在分子内O-H⋯O氢键。