@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 {49983, title = {Synthesis and crystal structure analysis of bis-(benzo-thia-zole-2-thiol-ato-κS)(1,10-phen-anthroline-κ2N,N')zinc(II)}, journal = {Acta Crystallographica Section E, Crystallographic Communications}, volume = {81}, year = {2025}, month = {JUN}, pages = {642{\textendash}645}, type = {Article}, doi = {10.1107/S2056989025005468}, author = {Abdullayeva, Gulchekhra and Torambetov, Batirbay and Kadirova, Shakhnoza and Daminova, Shahlo} } @article {49993, title = {Synthesis and crystal structure of [Sr(urea)(NO3)2]n}, journal = {Acta crystallographica Section E, Crystallographic communications}, volume = {81}, year = {2025}, month = {FEB}, pages = {96-98.}, type = {Article}, abstract = {

The crystal structure of poly[di-μ2-nitrato-μ2-urea-strontium(II)], [Sr(NO3)2(CH4N2O)]\ n\ , was determined using single-crystal X-ray diffraction. Crystallizing in the ortho-rhom-bic space group\ Aba2, the asymmetric unit consists of an SrII\ cation, two nitrate anions, and two half urea mol-ecules. The SrII\ cation adopts a distorted deca-hedral geometry coordinated by ten oxygen atoms, with Sr-O bond lengths ranging from 2.573 (3) to 2.847 (5) {\r A}. The nitrate anions act as bidentate ligands, displaying both terminal and bridging coordination modes. The structure features a robust coordination network supported by hydrogen bonding. These results provide insight into the coord-ination behaviour of SrII\ with nitrate and urea ligands, contributing to the understanding of supra-molecular architectures in metal-organic frameworks (MOFs).

}, doi = {10.1107/S2056989024012386}, author = {Bektursinova, Aysanem and Djumanazarova, Zulfiya and Uzakbergenova, Zamira and Ashurov, Jamshid and Khan, Akram A. and Kadirova, Shakhnoza and Torambetov, Batirbay} } @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 {49990, title = {Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thia-zol-2-yl)sulfan-yl]-1,3,4-thia-diazole}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {81}, year = {2025}, month = {JUN}, pages = {569{\textendash}572}, type = {Article}, abstract = {

The title compound, C6H5N3S3, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group\ P21/c\ and features non-classical inter-molecular C{\textemdash}H...N hydrogen bonds, along with π{\textendash}π stacking inter-actions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant inter-molecular inter-actions including, among others, N...H/H...N, S...H/H...S, and S...C/C...S contacts.

}, doi = {10.1107/S2056989025004980}, author = {Kinshakova, Ekaterina and Torambetov, Batirbay and Bharty, Manoj K. and Atashov, Aziz and Rasulov, Abdusamat and Kadirova, Shakhnoza and Gonnade, Rajesh G.} } @article {49982, title = {Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-amino-benzoxazole}, journal = {Acta Crystallographica Section E, Crystallographic Communications}, volume = {81}, year = {2025}, month = {JUN}, pages = {482-485}, type = {Article}, abstract = {

A coordination complex of cadmium nitrate [Cd(NO3)2] with 2-amino-benzaxole (2AB; C7H6N2O), namely, tetra-kis-(2-amino-benzoxazole-κN1)bis-(nitrato-κO)cadmium(II), [Cd(NO3)2(2AB)4], has been synthesized from ethanol solutions of Cd(NO3)2{\textperiodcentered}H2O and 2AB. The asymmetric unit comprises half a mol-ecule of [Cd(NO3)2(2AB)4], with the CdII\ atom positioned on a twofold rotation axis. In the completed mol-ecular complex, four 2AB ligands and two nitrate anions each coordinate monodentately to the CdII\ atom, leading to a distorted octa-hedral coordination environment. The crystal structure of [Cd(NO3)2(2AB)4] exhibits several N-H...O inter-actions, resulting in the formation of a layered assembly parallel to (001). Hishfeld surface analysis was used to qu-antify the inter-molecular inter-actions.

}, doi = {10.1107/S2056989025004049}, author = {Razzoqova, Surayyo and Ruzimov, Yodgor and Toshov, Akobir and Torambetov, Batirbay and Ibragimov, Aziz and Ashurov, Jamshid and Kadirova, Shakhnoza} } @article {49989, title = {Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of silver nitrate with 2-amino-benzoxazole}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {81}, year = {2025}, month = {NOV}, pages = {1182-1185}, type = {Article}, abstract = {

The coordination complex of 2-amino-benzaxole (2AB) with silver(I), namely, bis(2-aminobenzoxazole-κN)silver(I) nitrate-bis(2-aminobenzoxazole (1/2), [Ag(C7H6N2O)2]NO3{\textperiodcentered}2C7H6N2O or [Ag(2AB)2]NO3{\textperiodcentered}(2AB)2, was synthesized from ethanol solutions of AgNO3\ and 2AB. The asymmetric unit contains one mol-ecule of [Ag(2AB)2]NO3{\textperiodcentered}(2AB)2, The central silver(I) atom is coordinated by two nitro-gen donor atoms from 2-amino-benzaxazole ligands in an N2\ coordination set while another two 2-amino-benzaxazole ligands and one nitrate anion remain uncoordinated. The crystal structure features several intra-molecular N-H...O and N-H...N hydrogen-bonding inter-actions as well as C-H...π, Ag...π and π-π inter-actions between adjacent AB ligands. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the inter-molecular inter-actions.

}, doi = {10.1107/S2056989025010254}, author = {Razzoqova, Surayyo and Sadullayeva, Sojida and Erkinov, Sirojiddin and Torambetov, Batirbay and Alieva, Guloy and Yakhshieva, Zukhra and Ashurov, Jamshid and Kadirova, Shakhnoza} } @article {49981, title = {Synthesis, crystal structure and Hirshfeld surface analysis of bis-[2-amino-5-(ethyl-sulfan-yl)-1,3,4-thia-diazol-3-ium] bis-(perchlorato-κO)bis-(picolinato-κ2N,O)copper(II)}, journal = {Acta Crystallographica Section E, Crystallographic Communications}, volume = {81}, year = {2025}, month = {JUN}, pages = {613{\textendash}617}, type = {Article}, doi = {10.1107/S2056989025004992}, author = {Khojabaeva, Gulnaz and Torambetov, Batirbay and Gonnade, Rajesh G. and Uzakbergenova, Zamira and Rasulov, Abdusamat 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.} } @article {49988, title = {Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra-aqua-bis-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetato-κO}cobalt(II)}, journal = {Acta Crystallographica Section E Crystallographic Communications}, volume = {81}, year = {2025}, month = {JAN}, pages = {63{\textendash}68}, type = {Article}, abstract = {

A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1\% of the inter-molecular inter-actions are from H...H contacts and 20.8\% are from N...H/H...N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

}, doi = {10.1107/S2056989024011939}, author = {Kinshakova, Ekaterina and Torambetov, Batirbay and Kaur, Simranjeet and Ashurov, Jamshid and Kadirova, Shakhnoza} }