Abstract: | Crystal Structures, Vibrational Spectra, and Normal Coordinate Analysis of ( n -Bu4N)2ReBr5(NCS)] and ( n -Bu4N)2ReBr5(NCSe)] The X-ray structure determinations on single crystals of (n-Bu4N)2ReBr5(NCS)] ( 1 ) (monoclinic, space group P21/n, a = 10.9860(9), b = 11.6860(7), c = 35.551(3) Å, β = 91.960(9)°, Z = 4) and (n-Bu4N)2ReBr5(NCSe)] ( 2 ) (monoclinic, space group P21/n, a = 11.0208(15), b = 11.7418(16), c = 35.621(12) Å, β = 92.003(18)°, Z = 4) reveal that the thiocyanate and the selenocyanate group are bonded with the Re–N–C angle of 168.5° ( 1 ) and 169.9° ( 2 ). Based on the molecular parameters of the X-ray determinations the IR and Raman spectra have been assigned by normal coordinate analysis. The valence force constants fd(ReN) are 1.81 ( 1 ) and 1.75 mdyn/Å ( 2 ). |