Synthesis and crystal structure of a new adduct of dihydrogenphosphate phosphoric acid monohydrate with 8-aminoquinolinium (8-NH2C9H6NH)2(H2PO4)2H3PO4⋅H2O

The synthesis and structure of a new adduct with formula: (8-NH 2 C 9 H 6 NH) 2 (H 2 PO 4 ) 2 H 3 PO 4 ⋅H 2 O is reported. It crystallizes with triclinic unit cell. The following unit cell parameters were found: a=9.371(2) a = 9.371 ( 2 ) , b=11.442(2) b = 11.442 ( 2 ) , c=13.340(2) A c = 13.340 ( 2 ) A , α=96.78(6)° α = 96.78 ( 6 ) ° , β=97.34(5)° β = 97.34 ( 5 ) ° , γ=113.90(3)° γ = 113.90 ( 3 ) ° , V=1273.7(6) A 3 V = 1273.7 ( 6 ) A 3 and ρ cal . = 1.565 g cm −3 . Crystal structure was solved with a final R=0.041 R = 0.041 for 3982 independent reflections. The space group is P-1 and Z=2 Z = 2 . The atomic arrangement can be described as wide pseudo-hexagonal channels including the organic entities. Solid-state 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.