Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)4(Me2NH2)2[Re12CS17Br6]

The first example of dodecanuclear chalcohalide rhenium cluster complex, (Et4N)4(Me2NH2)2[Re12CS17Br6] (1), has been synthesized by reaction of polymeric Re12CS17 with excess of Et4NBr in boiling DMF. The compound was fully characterized by set of methods including IR and UV-Vis spectroscopy, elemental analysis, EDS, mass-spectrometry and single-crystal X-ray diffraction analysis. The electronic structure of [Re12CS17Br6]6− was also elucidated by DFT calculations.