Inclusion of organic cations by p-sulfonatocalix[4]arene. Crystal and molecular structure of the supramolecular complexes Na2(pyridinium)2[Cu(H2O)4(NC5H5)2][Cu(H2O)4(p-sulfonatocalix[4]arene)2]·10H2O and Na4(morpholinium) (p-sulfonatocalix[4]arene)·8H2O

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Abstract
The title compounds crystallize with the p-sulfonatocalix[4]arene hosts packed in the well-known bilayer mode. In each case a cationic organic guest is situated in the cavity and both structures are stabilized by extensive hydrogen bonded networks. Na2 (pyridinium)2[Cu(H2O)4(NC5H5)2][Cu(H2O)4(p-sulfonatocalix[4] arene)2]·10H2O, 1, crystallizes in the space group P1 with a = 12.3022(6), b = 14.7452(6), c = 14.9026(9) Å, α = 68.672(4), β = 98.821(4), γ = 76.457(4)°, and Dc = 1.62 gcm−3 for Z = 1. Full-matrix least-squares refinement on F2 based on 4941 observed reflections yielded a final R1 value of 0.064. Two unique octahedral copper environments are encountered, each with the metal coordinated to four water molecules in the equatorial positions. In the axial positions, one copper cation is coordinated to two pyridine ligands, while the other is coordinated to calixarene sulfonate oxygen atoms across the hydrophilic layer. The metal cations are situated centrally in the hydrophilic layer which is also populated by water molecules and sodium cations, while the pyridinium cation is located within the calixarene cavity. Na4(morpholinium) (p-sulfonatocalix[4]arene)·8H2O, 2, crystallizes in the space group P1 with a = 11.824(3), b = 13.005(3), c = 15.012(4) Å, α = 110.13(4), β = 98.55(4), γ = 93.68(3)°, and Dc = 1.66 gcm−3 for Z = 2. Full-matrix least-squares refinement on F based on 4376 observed reflections yielded a final R value of 0.048. The morpho-linium cation is situated in the calixarene cavity and forms two N-H…O hydrogen bonds, one with a sulfonate oxygen atom of its calixarene host and the other with a sulfonate oxygen atom across the hydrophilic layer.

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