Migrating hydrogen in 2,4,6-tri-amino-pyrimidin-ium(1+)x hydrogen trioxo-fluoro-phosphate(-)x monohydrate/2,4,6-tri-amino-pyrimidinium(2+)(1-x) trioxo-fluoro-phosphate(2-)(1-x) monohydrate (0.0 < x < 0.73) with changing temperature
Abstract
The data of the title structure of 2,4,6-triaminopyrimidinium(1+)x hydrogen trioxofluorophosphate(1-)x monohydrate/2,4,6-triaminopyrimidinium(2+)1-x trioxofluorophosphate(2-)1-x monohydrate (0.0 < x < 0.73), with the sum formula C4H11FN5O4P, were collected in 10 K intervals between 290 and 150 K, as well as at 100 K. The most interesting feature is the presence of a moderate though still strong O-H...N/O...H-N hydrogen bond.
Its bridging H atom was found to be disordered over two positions in the temperature interval 290-220 K, with the larger occupation towards the O atom. The occupation in the latter position decreased with decreasing temperature, though not monotonously.
At 210 K and below, the difference electron-density maps showed just one maximum which was closer to the N atom.