Structural features of bis[(3-trifluoromethyl)phenyl]bismuth iodide

The structure of bis[(3-trifluoromethyl)phenyl]bismuth iodide (3-CF3C6H4)2BiI (1), obtained from triarylbismuth and hydroiodic acid, was proven by X-ray diffraction analysis (XRD). According to the X-ray diffraction data, crystals 1 have a polymer structure [C14H8BiF6I, M 626.09; monoclinic system, symmetry group P21/c; cell parameters: a = 9.920(5), b = 9.047(5), c = 18.901(9) Å; a = 90.00°, β = 102.27(2)°, g = 90.00°; V = 1657.6(15) Å3; Z = 4; rcal = 2.5086 g/cm3; 2q 6.16-57°; total reflections 59710; independent reflections 4194; number of specified parameters 222; Rint = 0.1022; GOOF 1.053; R1 = 0.0825, wR2 = 0.2477; residual electron density (max/min): 5.19/-6.52 e/Å3], consisting of trigonal bipyramidal Ar2BiI molecules, interconnected by bridging iodine atoms (the IBiI axial angles are 174.7°). In the equatorial plane at the central metal atom there are two aryl ligands (CBiC 95.1(16)°) and a free electron pair. The Bi-C bond lengths are 2.215(13) and 2.234(14) Å; the IBiC bond angles are 86.2(4)°-92.5(4)°. The smallest intermolecular distances F(1)∙∙∙F(41) (2.9(6) Å) significantly exceed the sum of two van der Waals radii of fluorine atoms (2.7 Å). Complete tables of atomic coordinates, bond lengths, and bond angles for the structures have been deposited in the Cambridge Structural Data Bank (No. 2235080 (1), deposit@ccdc.cam.ac.uk; http://www.ccdc.cam.ac.uk).