Diisopropylammonium thiocyanate

In the title molecular salt, C6H16N+·NCS−, the cation possesses approximate local twofold rotation symmetry. One of its NH atoms forms a hydrogen bond to a thiocyanate N atom and the other to a thiocyanate S atom. This results in [001] chains of alternating cations and anions.

In the title molecular salt, C 6 H 16 N + ÁNCS À , the cation possesses approximate local twofold rotation symmetry. One of its NH atoms forms a hydrogen bond to a thiocyanate N atom and the other to a thiocyanate S atom. This results in [001] chains of alternating cations and anions.
The asymmetric unit of the title compound contains one di-isopropylammonium cation and one SCNanion ( Fig. 1).
The amine N2 atom was protonated. The SCNanion is almost linear with the bond angle of 179.80 (2)°. The geometric parameters of the title compound are in the normal range.
In the crystal structure, all the ammonium H atoms are involved in intermolecular N-H···N and N-H···S H-bonding interactions with the N and S atoms of the SCNanion (with N···N and N···S distances of 2.888 (2)Å to 3.349 (2)Å, respectively). These hydrogen bonds link the ionic units into a one-dimentional chain along the c-axis (Table 1 and Fig.2).

Refinement
All H atoms attached to C atoms were fixed geometrically and treated as riding with C-H = 0.98 Å(C methine) and C-H = 0.96 Å(C methyl) with U iso (H) = 1.2U eq (C methine) and U iso (H) = 1.5U eq (C methyl). The positional parameters of the H atoms (N) were refined freely. And in the last stage of the refinement, they were restrained with the H-N = 0.90 (2)Å, and U iso (H)=1.2U eq (N).

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2sigma(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.