08872nas a2200229 4500008004100000245014300041210006900184260000800253300001200261490000700273520796300280653000608243653007708249653004808326100002308374700002508397700002408422700002308446700002408469700002108493856012808514 2022 eng d00aSynthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxa­diazole-2-thiol­ate0 aSynthesis crystal structure and Hirshfeld surface analysis of a  cAUG a794-7970 v873 a

A new zinc coordination polymer with 5-phenyl-1,3,4-oxa­diazole-2-thiol­ate, namely, catena-poly[zinc(II)-bis­(μ2-5-phenyl-1,3,4-oxa­diazole-2-thiol­ato)-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/c space 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–S–C–N–Zn–S–C–N] chair-like ring with two ZnII atoms and two ligand mol­ecules. 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. Inter­actions 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.

10a310a4-oxa­diazole-2-thiol; coordination polymer; Hirshfeld surface analysis10acrystal structure; zinc complex; 5-phenyl-11 aPirimova, Mehribon1 aTorambetov, Batirbay1 aKadirova, Shakhnoza1 aZiyaev, Abdukhakim1 aGonnade, Rajesh, G.1 aAshurov, Jamshid uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-surface-analysis-zincii-coordination-polymer-505904nas a2200217 4500008004100000245010700041210006900148260000800217300001400225490000700239520510300246100002105349700002505370700002705395700002405422700002405446700001905470700002105489700002405510856015205534 2024 eng d00aSynthesis, crystal structure and Hirshfeld surface analysis of N-(4-meth­­oxy­phen­yl)picolinamide0 aSynthesis crystal structure and Hirshfeld surface analysis of N4 cDEC a1293-12970 v803 a

The synthesis, crystal structure, and Hirshfeld surface analysis of N-(4-meth­oxy­phen­yl)picolinamide (MPPA), C13H12N2O2, are presented. MPPA crystallizes in the monoclinic space group P21/n, with a single mol­ecule in the asymmetric unit. Structural analysis reveals that all non-hydrogen atoms are nearly coplanar, and the mol­ecule exhibits two intra­molecular hydrogen bonds that stabilize its conformation. Supra­molecular features include significant inter­molecular inter­actions, primarily C—H⋯π and various hydrogen bonds, contributing to the overall crystal cohesion, as confirmed by energy framework calculations yielding a total inter­action energy of −138.3 kJ mol−1. Hirshfeld surface analysis indicates that H⋯H inter­actions dominate, followed by C⋯H and O⋯H inter­actions, highlighting the role of van der Waals forces and hydrogen bonding in crystal packing.

1 aBurieva, Dilnoza1 aTorambetov, Batirbay1 aBobonazarova, Sarvinoz1 aAbdushukurov, Anvar1 aKholikov, Tursinali1 aKhan, Akram, A1 aAshurov, Jamshid1 aYusufov, Mukhriddin uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-surface-analysis-n-4-meth%C2%AD%C2%ADoxy%C2%ADphen%C2%ADylpicolinamide08234nas a2200205 4500008004100000245005700041210005100098260000800149300001100157490000700168520760100175100002607776700002707802700002607829700002107855700002007876700002407896700002507920856008307945 2025 eng d00aSynthesis and crystal structure of [Sr(urea)(NO3)2]n0 aSynthesis and crystal structure of SrureaNO32n cFEB a96-98.0 v813 a

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) Å. 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).

1 aBektursinova, Aysanem1 aDjumanazarova, Zulfiya1 aUzakbergenova, Zamira1 aAshurov, Jamshid1 aKhan, Akram, A.1 aKadirova, Shakhnoza1 aTorambetov, Batirbay uhttps://library.ncl.res.in/content/synthesis-and-crystal-structure-srureano32n07462nas 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-compound14697nas a2200205 45000080041000002450135000412100069001762600008002453000012002534900007002655201393900272100002314211700002014234700001914254700002514273700002014298700002114318700002414339856012814363 2025 eng d00aSynthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-amino-benzoxazole0 aSynthesis crystal structure and Hirshfeld surface analysis of a  cJUN a482-4850 v813 a

A coordination complex of cadmium nitrate [Cd(NO3)2] with 2-amino-benzaxole (2AB; C7H6N2O), namely, tetra-kis-(2-amino-benzoxazole-κN 1)bis-(nitrato-κO)cadmium(II), [Cd(NO3)2(2AB)4], has been synthesized from ethanol solutions of Cd(NO3)2·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.

1 aRazzoqova, Surayyo1 aRuzimov, Yodgor1 aToshov, Akobir1 aTorambetov, Batirbay1 aIbragimov, Aziz1 aAshurov, Jamshid1 aKadirova, Shakhnoza uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-surface-analysis-coordination-compound-cadmium11923nas a2200217 45000080041000002450134000412100069001752600008002443000014002524900007002665201112300273100002311396700002411419700002411443700002511467700001811492700002311510700002111533700002411554856012711578 2025 eng d00aSynthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of silver nitrate with 2-amino-benzoxazole0 aSynthesis crystal structure and Hirshfeld surface analysis of a  cNOV a1182-11850 v813 a

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]NO3·2C7H6N2O or [Ag(2AB)2]NO3·(2AB)2, was synthesized from ethanol solutions of AgNO3 and 2AB. The asymmetric unit contains one mol-ecule of [Ag(2AB)2]NO3·(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.

1 aRazzoqova, Surayyo1 aSadullayeva, Sojida1 aErkinov, Sirojiddin1 aTorambetov, Batirbay1 aAlieva, Guloy1 aYakhshieva, Zukhra1 aAshurov, Jamshid1 aKadirova, Shakhnoza uhttps://library.ncl.res.in/content/synthesis-crystal-structure-and-hirshfeld-surface-analysis-coordination-compound-silver01993nas 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-zincii01528nas a2200181 4500008004100000245020100041210006900242260000800311300001200319490000700331520076300338100002601101700002501127700002101152700002101173700002401194856012801218 2025 eng d00aSynthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetra­aqua­bis­{2-[(5-methyl-1,3,4-thia­diazol-2-yl)sulfan­yl]acetato-κO}cobalt(II)0 aSynthesis crystal structure Hirshfeld surface analysis and DFT c cJAN a63–680 v813 a

A relatively strong hydrogen bond between one of the water mol­ecules and the non-coordinating carboxyl­ate O atom consolidates the conformation. In the crystal, inter­molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter­molecular inter­actions 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.

1 aKinshakova, Ekaterina1 aTorambetov, Batirbay1 aKaur, Simranjeet1 aAshurov, Jamshid1 aKadirova, Shakhnoza uhttps://library.ncl.res.in/content/synthesis-crystal-structure-hirshfeld-surface-analysis-and-dft-calculations-coordination