6-Cyclohexyl-6,7-dihydrodibenzo[c,f][1,5]azabismocin-12(5H)-yl(N→Bi) trifluoromethanesulfonate

In the title compound, [Bi(C20H23N)(CF3SO3)], the BiIII ion shows a distorted pseudo-trigonal–bipyramidal geometry, with two C atoms and a lone electron pair of the Bi atom in equatorial positions and the N and O atoms at the apical positions. The cyclohexyl group is disordered over two orientations with site-occupancy factors of 0.600 (14) and 0.400 (14).

In the title compound, [Bi(C 20 H 23 N)(CF 3 SO 3 )], the Bi III ion shows a distorted pseudo-trigonal-bipyramidal geometry, with two C atoms and a lone electron pair of the Bi atom in equatorial positions and the N and O atoms at the apical positions. The cyclohexyl group is disordered over two orientations with site-occupancy factors of 0.600 (14) and 0.400 (14).

Comment
The utilization of organobismuth compounds in the field of catalysis, organic synthesis and medicine has been studied intensively in recent years (Shimada et al., 2004;Kotani et al., 2005;Yin et al., 2008;Zhang, Qiu et al., 2010). The 5,6,7,12tetrahydrodibenz[c,f][1,5]azabismocine framework is highly stable as a organobismuth Fragment because the weakly coordination exists between bismuth and nitrogen atoms on 1,5-azabismocine (Ohkata et al.,1989;Minoura et al.,1999), and therefore, is suitable for the study of organobismuth compounds bearing various groups on the bismuth atom.
In the present paper, we report the crystal structure of the title compound (

Refinement
All H atoms were positioned geometrically and refined using a riding model, with C-H = 0.93 Å for aryl, 0.98 Å methine and 0.97 Å for methylene H atoms, respectively. U iso (H)= 1.2U eq (C) for all H atoms. The cyclohexyl group was found to be disordered over two positions and modelled with site-occupancy factors, from refinement of 0.600 (14) (part A) and 0.400 (14) (part B), respectively. The displacement ellipsoids of disordered cyclohexyl group were restrained using command ISOR (0.01), both sets of C atoms were restrained using the command DELU and the distances of C-C were restrained to ±1.480 (2) Å using command DFIX. Fig. 1. The molecular structure of the title compound with atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. All hydrogen atoms are omitted for clarity. The cyclohexyl group was found to be disordered over two positions and modelled with site-occupancy factors, from refinement of 0.600 (14)(Part A) and 0.400 (14)(Part B).

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.
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )