07462nas a2200193 4500008004100000245012700041210006900168260000800237300001200245490000700257520674000264100002107004700002407025700002507049700002307074700002107097700002407118856012607142 2025 eng d00aSynthesis, crystal structure and Hirshfeld analysis of a novel supra­molecular compound [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O0 aSynthesis crystal structure and Hirshfeld analysis of a novel su cMAR a248-2510 v813 a

A new cobalt complex, bis­[tris­(amino­thio­urea)cobalt(III)] bis­[2-(carb­oxy­methyl)-2-hy­droxy­butane­dioato]cobalt(II) tetra­nitrate tetra­hydrate, [Co(CH5N3S)3][Co(C6H6O7)2]0.5(NO3)2·2H2O, designated as [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thio­semicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexa­coordinated by two citrate anions in a distorted octa­hedral geometry. Additionally, two water mol­ecules 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 inter­actions that contribute significantly to the overall cohesion of the crystal structure.

1 aNuralieva, Guzal1 aUmirzakova, Oydinoy1 aTorambetov, Batirbay1 aRasulov, Abdusamat1 aAshurov, Jamshid1 aKadirova, Shakhnoza uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-analysis-novel-supra%C2%ADmolecular-compound01993nas a2200337 4500008004100000022001400041245014700055210006900202260000800271300001100279490000900290520088200299653000801181653002501189653002001214653001401234653001601248653000901264100002101273700002201294700002501316700003101341700002501372700002101397700002201418700001701440700002101457700002401478700002401502856012901526 2025 eng d a0022-286000aSynthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole0 aSynthesis crystal structure DFT calculation and catalytic activi cAUG a1422740 v13383 a

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.

10aDFT10aDihydropyrimidinones10aPolymer complex10asuccinate10aThiadiazole10azinc1 aNuralieva, Guzal1 aAlieva, Mushtariy1 aTorambetov, Batirbay1 aLeslee, Denzil, Britto Chr1 aSenthilkumar, Beeran1 aKaur, Simranjeet1 aDabke, Niteen, B.1 aVanka, Kumar1 aAshurov, Jamshid1 aKadirova, Shakhnoza1 aGonnade, Rajesh, G. uhttps://library.ncl.res.in/content/synthesis-crystal-structure-dft-calculation-and-catalytic-activity-polymer-complex-zincii