Synthesis and crystal structure of a new adduct of dihydrogenphosphate phosphoric acid monohydrate with 8-aminoquinolinium (8-NH 2[sbnd]C 9H 6NH) 2(H 2PO 4) 2H 3PO 4⋅H 2O

Abstract

The synthesis and structure of a new adduct with formula: (8-NH 2 C 9H 6NH) 2(H 2PO 4) 2H 3PO 4⋅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 ) Å , α = 96.78 ( 6 ) ° , β = 97.34 ( 5 ) ° , γ = 113.90 ( 3 ) ° , V = 1273.7 ( 6 ) Å 3 and ρ cal . = 1.565 g cm −3 . Crystal structure was solved with a final R = 0.041 for 3982 independent reflections. The space group is P-1 and Z = 2 . The atomic arrangement can be described as wide pseudo-hexagonal channels including the organic entities. Solid-state 13C and 31P 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.