Fig. 2. Overlay of the X-ray (wire) and DFT-optimized (ball-and-stick) structures of 1, combined from the [Fe4S4(SPh)4]3– and 2 × Et4N+ molecular fragments. 3 × C2 two-fold axes of the idealized D2 symmetry of the [4Fe–4Te]+ core are shown. Red and green bubbles around the numbered Fe sites correspond to the positive (↑) and negative (↓) 0.01 a.u. point spin density isosurfaces from the representative DFT solution. Hydrogen atoms are omitted for clarity. For extra details, see ESI Fig. S2–S4.† .
