Abstract
The bifunctional linker molecule [5‐(phosphonomethyl)‐2,4‐bis(sulfonomethyl)phenyl]methanesulfonic acid (HO3S‐CH2)3‐C6H2‐CH2PO3H2 (abbreviated as H5L4) was employed in systematic high‐throughput investigations in order to discover new coordination polymers (CPs). Employing 27 metal salts of 17 different metals in this investigation, five new compounds [Mg2(HL4)(H2O)6] (1), [Pb4(L4)(OH)3] (2), [Ba2(H2L4)(OH)(H2O)] (3), [Ba2(HL4)(H2O)4] (4), and [Cd2,5(L4)(H2O)7] (5) were discovered and their crystal structures were determined. In all compounds, the sulfonate and phosphonate groups could not be resolved since the P and S atoms are statistically occupying the atom site with a ratio of 0.25 to 0.75. This is reflected in the P–O and S–O bond lengths. Four of the structures were determined from single‐crystal X‐ray diffraction data, whereas the structure of 4 was solved ab initio from powder data using real‐space methods and refined using Rietveld methods.
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