Five new compounds of sulfonylcalix[4]arenetetrasulfonate (SC4AS), [H7Na(H2O)3(SC4AS)(phen)5](H2O)11.9 (1), [H6Mn(H2O)4(SC4AS)(phen)5] (H2O)12.7 (2), [Cu4 (SC4AS) (phen)6] (H2O)4.5 (3), {[Cu2(SC4AS) (bpy)2][Cu(bpy)2(H2O)]2} (H2O)6.6 (4), and {[Zn2(SC4AS) (phen)2][Zn(phen)2(H2O)2]2} (H2O)7 (5) (where phen = 1,10-phenanthroline and bpy = 2,2′-bipyridine), were synthesized by a hydrothermal method and structurally determined by single crystal X-ray diffraction. The SC4AS ligand adopts partial cone conformation in compounds 1 and 2 and 1,2-alternate form in compounds 3–5. According to the structural analysis and density functional theory (DFT) calculations, we suggest that the metal can affect the conformation of SC4AS. In addition, the introduction of other ligands such as phen also affects the conformation of SC4AS.
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