@article {48434, title = {Synthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxa-diazole-2-thiol-ate}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {87}, year = {2022}, month = {AUG}, pages = {794-797}, type = {Article}, abstract = {

A new zinc coordination polymer with 5-phenyl-1,3,4-oxa-diazole-2-thiol-ate, namely,\ catena-poly[zinc(II)-bis-(μ2-5-phenyl-1,3,4-oxa-diazole-2-thiol-ato)-κ2N3:S;κ2S:N3], [Zn(C8H5N2OS)2]n, was synthesized. The single-crystal X-ray\ diffraction analysis\ shows that the polymeric structure crystallizes in the centrosymmetric monoclinic\ C2/cspace group.\ The ZnII\ atom is coordinated to two S and two N atoms from four crystallographically independent (L) ligands, forming zigzag chains along the [001] direction. This polymer complex forms an eight-membered [Zn{\textendash}S{\textendash}C{\textendash}N{\textendash}Zn{\textendash}S{\textendash}C{\textendash}N] chair-like ring with two ZnII\ atoms and two ligand mol-ecules. On the Hirshfeld surface, the largest contributions come from the short contacts such as\ van der Waals forces,\ including H...H, C...H and S...H. Inter-actions including N...H, O...H and C...C contacts were also observed; however, their contribution to the overall stability of the\ crystal lattice\ is minor.

}, keywords = {3, 4-oxa-diazole-2-thiol; coordination polymer; Hirshfeld surface analysis, crystal structure; zinc complex; 5-phenyl-1}, doi = {10.1107/S2056989022006922}, author = {Pirimova, Mehribon and Torambetov, Batirbay and Kadirova, Shakhnoza and Ziyaev, Abdukhakim and Gonnade, Rajesh G. and Ashurov, Jamshid} } @article {49626, title = {Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-meth--oxy-phen-yl)picolinamide}, journal = {Acta Crystallographica Section E: Crystallographic Communications}, volume = {80}, year = {2024}, month = {DEC}, pages = {1293-1297}, type = {Article}, abstract = {

The synthesis,\ crystal structure,\ and Hirshfeld surface analysis of\ N-(4-meth-oxy-phen-yl)picolinamide (MPPA), C13H12N2O2, are presented. MPPA crystallizes in the monoclinic\ space groupP21/n, with a single mol-ecule in the\ asymmetric unit.\ Structural analysis reveals that all non-hydrogen atoms are nearly coplanar, and the mol-ecule exhibits two intra-molecular hydrogen bonds that stabilize its conformation. Supra-molecular features include significant inter-molecular inter-actions, primarily C{\textemdash}H...π\ and various hydrogen bonds, contributing to the overall crystal cohesion, as confirmed by energy framework calculations yielding a total inter-action energy of -138.3 kJ mol-1. Hirshfeld surface analysis indicates that H...H inter-actions dominate, followed by C...H and O...H inter-actions, highlighting the role of\ van der Waals forces\ and hydrogen bonding in crystal packing.

}, doi = {https://doi.org/10.1107/S2056989024010843}, author = {Burieva, Dilnoza and Torambetov, Batirbay and Bobonazarova, Sarvinoz and Abdushukurov, Anvar and Kholikov, Tursinali and Khan, Akram A and Ashurov, Jamshid and Yusufov, Mukhriddin} } @article {49625, title = {Synthesis, crystal structure and Hirshfeld analysis of a novel supra-molecular compound [Co(tsc)3]2[Co(cit)2](NO3)4{\textperiodcentered}4H2O}, journal = {Acta Crystallographica Section E-Crystallographic Communications}, volume = {81}, year = {2025}, month = {MAR}, pages = {248-251}, type = {Article}, abstract = {

A new cobalt complex, bis-[tris-(amino-thio-urea)cobalt(III)] bis-[2-(carb-oxy-methyl)-2-hy-droxy-butane-dioato]cobalt(II) tetra-nitrate tetra-hydrate, [Co(CH5N3S)3][Co(C6H6O7)2]0.5(NO3)2{\textperiodcentered}2H2O, designated as [Co(tsc)3]2[Co(cit)2](NO3)4{\textperiodcentered}4H2O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thio-semicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexa-coordinated by two citrate anions in a distorted octa-hedral geometry. Additionally, two water mol-ecules and two nitrate anions are present in the\ asymmetric unit.\ Hirshfeld surface analysis revealed that the presence of numerous donor and acceptor groups in the complex, which facilitate hydrogen-bonding inter-actions that contribute significantly to the overall cohesion of the crystal structure.

}, doi = {https://doi.org/10.1107/S2056989025001136}, author = {Nuralieva, Guzal and Umirzakova, Oydinoy and Torambetov, Batirbay and Rasulov, Abdusamat and Ashurov, Jamshid and Kadirova, Shakhnoza} } @article {49720, title = {Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole}, journal = {Journal of Molecular Structure}, volume = {1338}, year = {2025}, month = {AUG}, pages = {142274}, type = {Article}, abstract = {

A polymer complex of zinc(II) succinate with a 2-amino-1,3,4-thiadialole ligand, denoted as [Zn2L2(suc)2]n, was synthesized and characterized by NMR, ESI-MS, FTIR, and FT-Raman spectroscopy, TGA, and X-ray crystallography. The polymer complex crystallizes in the orthorhombic noncentrosymmetric Pna21 space group and features a five-coordinate zinc ion in a distorted spherical square pyramidal geometry. The Hirshfeld surface analysis was carried out to evaluate the intermolecular interactions. Additionally, computational studies were also conducted to assess the stability of the Zn polymer complex and analyze the electron density distribution of the HOMO and LUMO. The catalytic activity of our complex was tested, interestingly, that showed good results for Biginelli reactions with distinct substrate scope in good to high yield at mild reaction conditions.

}, keywords = {DFT, Dihydropyrimidinones, Polymer complex, succinate, Thiadiazole, zinc}, issn = {0022-2860}, doi = {10.1016/j.molstruc.2025.142274}, author = {Nuralieva, Guzal and Alieva, Mushtariy and Torambetov, Batirbay and Leslee, Denzil Britto Christopher and Senthilkumar, Beeran and Kaur, Simranjeet and Dabke, Niteen B. and Vanka, Kumar and Ashurov, Jamshid and Kadirova, Shakhnoza and Gonnade, Rajesh G.} }