Supplementary data for the article: Ristić, P.; Todorović, T. R.; Blagojević, V.; Klisurić, O. R.; Marjanović, I.; Holló, B. B.; Vulić, P.; Gulea, M.; Donnard, M.; Monge, M.; Rodríguez-Castillo, M.; López-de-Luzuriaga, J. M.; Filipović, N. R. 1D and 2D Silver-Based Coordination Polymers with Thiomorpholine-4-Carbonitrile and Aromatic Polyoxoacids as Coligands: Structure, Photocatalysis, Photoluminescence, and TD-DFT Study. Crystal Growth & Design 2020, 20 (7), 4461–4478. https://doi.org/10.1021/acs.cgd.0c00287

Abstract

Table S1. Crystallographic data and refinement parameters for SQUEEZED 3 with general formula {[Ag2(H2BTEC)(L)2]}∞; Table S2. Pairwise interaction energies in the crystal structure of 1 based on B3LYP/ DGDZVP energy mode; Table S3. Pairwise interaction energies in the crystal structure of 2 based on B3LYP/ DGDZVP energy mode; Table S4. Pairwise interaction energies in the crystal structure of 3 based on B3LYP/ DGDZVP energy model; Table S5. Pairwise interaction energies in the crystal structure of 4 based on B3LYP/ DGDZVP energy model; Powder X-ray diffraction analysis: All samples correspond to the single-phase X-ray powder patterns (Figure S1) in accordance with the structural model obtained by the single-crystal X-ray diffraction. It should be noted that the best overlap of peaks in the powder pattern for 3 was obtained using SQUEEZED cif single crystal data. According to the results of powder X-ray structural analysis, as well as thermogravimetric analysis, 3 readily loses solvent water molecules without change of the structure. For 1, 2 and 4, given the absence of any secondary phases, it can be concluded that all of the samples are stable in air under conditions of manual pulverization required to create powder samples from single crystals.