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In the structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile (C 3 N 3 P) with 1,4-diazabicyclo[2.2.2]octane (C 6 H 12 N 2 ), the 1:1 adduct crystallizes in the orthorhombic space group,  Pbcm , with four formula units in the unit cell ( Z ′ = 0.5). The P(CN) 3  unit lies on a crystallographic mirror plane while the C 6 H 12 N 2  unit lies on a crystallographic twofold axis passing through one of the C—C bonds. The P(CN) 3  moiety has close to  C 3 v symmetry and is stabilized by forming adducts with two symmetry-related C 6 H 12 N 2  units. The phosphorus atom is in a five-coordinate environment. As a result of the symmetry, the two  trans  angles are equal so τ 5  = 0.00 and thus the geometrical description could be considered to be square pyramidal. However, the electronic geometry is distorted octahedral with the lone pair on the phosphorous occupying the sixth position. As would be expected from VSEPR considerations, the repulsion of the lone-pair electrons with the equatorial bonding electrons means that the  trans  angles for the latter are considerably reduced from 180° to 162.01 (4)°, so the best description of the overall geometry for phosphorus is distorted square pyramidal. The 1:2 adduct crystallizes in the monoclinic space group,  P 2 1 / m  with two formula units in the asymmetric unit ( i.e. Z ' = 1/2). The P(CN) 3  moiety lies on a mirror plane and one of the two C 6 H 12 N 2  (dabco) molecules also lies on a mirror plane. The symmetry of the P(CN) 3  unit is close to  C 3 v .  There are three P...N interactions and consequently the molecular geometry of the phosphorus atom is distorted octahedral. This must mean that the lone pair of electrons on the phosphorus atom is not sterically active. For the 1:1 adduct, there are weak associations between the phosphorus atom and one of the terminal nitrogen atoms from the C[triple-bond] N moiety, forming chains in the  a -axis direction. In addition there are weak C—H...N interactions between a terminal nitrogen atoms from the C[triple-bond]N moiety and the C 6 H 12 N 2  molecules, which form sheets perpendicular to the  a  axis.

The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane