Fig. 4

Single-crystal X-ray diffraction structures. Portions of the mm-2–Zn₂(dobpdc) and CS₂-inserted mm-2–Zn₂(dobpdc) structures as viewed perpendicular to the ab plane (top) and along the c axis (bottom). All structures were collected at 100 K and refined as inversion twins in either space group P3₁21 or P3₂21. For clarity, all images are shown in the P3₂21 space group. a The structure of mm-2–Zn₂(dobpdc) showing diamines coordinated to the Zn(II) centers. b, c Two coexisting ammonium dithiocarbamate chain conformations observed for CS₂-inserted mm-2–Zn₂(dobpdc). The asymmetric unit consists of a single metal, half of the ligand, and the partial occupancy ammonium dithiocarbamate units in b and c, which branch from the same metal-bound sulfur atom. Apparent overlap of adjacent chains in the ab plane in c implies that neighboring chains exhibit different or alternating conformations, with alternation also possible down the c axis. (Adjacent chains of different conformations do not overlap.) The 10% of Zn(II) sites without dithiocarbamate contain a mixture of solvent, water, CS₂, or unreacted diamine that could not be modeled. Light blue, blue, red, gray, yellow, and white spheres represent Zn, N, O, C, S, and H atoms, respectively