Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; Donnard, M.; Gulea, M.; Chylewska, A.; Makowski, M.; Todorović, T.; Filipović, N. Influence of C–H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-Carbonitrile: Crystallographic, Thermal, and DFT Study. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661

Abstract

Figure S1.IR spectra of gaseous decomposition products obtained during TGexperiments with 1(A) and 2(B);Figure S2.The 3D presentation of thermal decompositions versustime together with IR spectra of their gaseous products: (a)1; (b)2; Figure S3. Overlapped experimental (blue) and calculated (red) powder XRD diffractograms of 1 (A) and 2 (B); Figure S4.Comparison between experimental powder XRD patterns of 1(left) and 2(right) with simulated patterns of their analogues with different positionof M‒Sbondwith respect to the TM-CN ring chair conformation; Figure S5. Optical microscope images of Pt-(left) and Pd-complex (right)showing as-obtained single crystals; Figure S6.SEM images of Pt-(left) and Pd-complex (right)after reduction to powder for XRD measurements; Figure S7. 1H NMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S8. 13CNMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S9. 1H (A) and 13CNMR (B) spectra of 1in DMSO-d6; Figure S10. COSY spectrum of 1in DMSO-d6; Figure S11. NOESY spectrum of 1in DMSO-d6; Figure S12. 1H–13CHSQC spectrum of 1in DMSO-d6, Figure S13. 1H (A) and 13CNMR (B) spectra of 1in CD3NO2; Figure S14. 1H (A) and 13CNMR (B) spectra of 2in DMSO-d6; Figure S15. 1H (A) and 13CNMR (B) spectra of 2in CD3NO2; Scheme S1. Labellingof atoms used for NMR signal assignments; Table S1.Experimental vibrational frequencies (cm-1) and signals description of complexes studied;Table S2.Crystal data and structure refinement for 1and 2; Table S3.Selected bond lengths (Å) and angles (°) for complexes 1 and 2;Table S4. Results of energy calculations for C-H/Cl-M, C-H/S-M, C-H/M and C-H/NCinteractions (M= Pd(II) and Pt(II)) at wb97xd/6-31+g** +lanl2dzlevel of theory. Energies are expressed in kcal/mol; Table S5.C-H/M interactions obtained from the periodic calculations of axial and equatorially coordinated Pd and Pt; Table S6.1H NMR spectral data (399.74 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2; Table S7. 13C NMR spectral data (100.53 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2.