Five New Coordination Polymers with a Bifunctional Phosphonate‐Sulfonate Linker Molecule

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 [Cd_2,5(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.