A combination of molecular modeling and X-ray scattering was used to elucidate the structure of the metallosupramolecular polyelectrolyte–amphiphile complex (PAC) self-assembled from FeII, 1,4-bis(2,2′:6′,2″-terpyridin-4′-yl)benzene, and dihexadecyl phosphate (DHP). An approximate structure of the semi-ordered material was derived from the analysis of the X-ray scattering data. The experimental data provided sufficient input for obtaining a useful starting configuration for molecular modeling. Various models of the supramolecular architecture are presented and discussed in terms of their total energies and scattering patterns. In an iterative approach each level of the structural hierarchy was refined until satisfactory agreement of calculated and experimental scattering patterns was reached. The remarkable sensitivity of the simulated scattering curves to even the smallest structural changes at all length scales restricts the arbitrariness of modeling. The final model of PAC consists of flat lamellae of alternating strata of interdigitated DHP monolayers and nematically ordered polyelectrolyte chains.
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