Synthesis and crystal structure of a new adduct of dihydrogenphosphate phosphoric acid monohydrate with 8-aminoquinolinium (8-NH_2-CgH_6NH)_2(H_2PO_4)_2H_3PO_4 centre dot H_2O

摘要

The synthesis and structure of a new adduct with formula: (8-NH_2-CgH_6NH)_2(H_2PO_4)_2H_3PO_4 centre dot H_2O is reported. It crystallizes with triclinic unit cell. The following unit cell parameters were found: a = 9.371(2), b = 11.442(2), c = 13.340(2) A, alpha = 96.78(6) deg, beta = 97.34(5) deg, gamma = 113.90(3) deg, V = 1273.7(6) A~3 and rho_(cal). = 1.565 gcm~(-3). Crystal structure was solved with a final R = 0.041 for 3982 independent reflections. The space group is P-l and Z = 2. The atomic arrangement can be described as wide pseudo-hexagonal channels including the organic entities. Solid-stale ~(13)C and ~(31)P MAS-NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of the phosphorous signals to the three independent crystallographic sites.