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We report the synthesis, crystal structure and Hirshfeld surface analysis of Fe(II) complex based on a pentadentate N4Py (N4Py =  N,N -bis(2-pyridylmethyl)- N -(bis-2-pyridylmethyl)amine) and polynitrile tcnspr (1,1,3,3-tetracyano-2-thiopropylpropenide) ligands, [Fe(N4Py)(tcnspr)](tcnspr) 1 . The X-ray result, indicates that 1 is low-spin Fe(II) complex. The tcnspr coordinated molecule in the cation exhibits disorder over two sets of atomic sites having occupancies of 0.681 (6) and 0.319 (6) and the uncoordinated tcnspr anion is also disordered over two sets of atomic sites with occupancies 0.574 (7) and 0.426 (7). The crystal packing of 1 is established mainly by weak intermolecular C–H…N/S/C hydrogen bonds and stacking interactions involving the pyridine ring and/or the C–C≡N moieties. Hirshfeld surface analysis employing three-dimensional molecular surface contours and contacts enrichment ratio calculations were used to understand the intermolecular interactions present in the structure. Graphic Abstract

Two new compounds of general formula [M(N3)2(dmbpy)] in which dmbpy = 5,5′-dimethyl-2,2′-bipyridine, and M = Mn(II) or Co(II), have been solvothermally synthesized and characterized structurally and magnetically. The structures consist of zig-zag polymeric chains with alternating bis-µ(azide-N1)2M and bis-µ(azide-N1,N3)2M units in which the cis-octahedrally based coordination geometry is completed by the N,N’-chelating ligand dmbpy. The molecular structures are basically the same for each metal. The Mn(II) compound has a slightly different packing mode compared to the Co(II) compound, resulting from their different space groups. Interestingly, relatively weak interchain interactions are present in both compounds and this originates from π–π stacking between the dmbpy rings. The magnetic properties of both compounds have been investigated down to 2 K. The measurements indicate that the manganese compound shows spin-canted antiferromagnetic ordering with a Néel temperature of TN = 3.4 K and further, a field-induced magnetic transition of metamagnetism at temperatures below the TN. This finding affords the first example of an 1D Mn(II) compound with alternating double end-on (EO) and double end-to-end (EE) azido-bridged ligands, showing the coexistence of spin canting and metamagnetism. The cobalt compound shows a weak ferromagnetism resulting from a spin-canted antiferromagnetism and long-range magnetic ordering with a critical temperature, TC = 16.2 K.

A new coordination polymer of coper (II), [tetra-azido)tris(2-pyridyl)amine)dicopper(II)] (1) has been synthesized by the reaction between copper(II) nitrate hexahydrate, sodium azide and tris(2-pyridyl)amine under solvothermal conditions in aqueous methanol. The structure has been characterized by single-crystal X-ray diffraction. An analysis of Hirschfeld surfaces was examined. Single-crystal results reveals that the structure contains two independent copper(II) centers, both having approximately square pyramidal coordination: in one, two of the basal sites are occupied by bidentate tris-(2-pyridyl)amine and two azido ligands, with a third azido ligand at the apical site, while the other center is coordinated only by azido ligands. All azido ligands bind two copper centers, forming a coordination polymer chain with two types of Cu2N2 rings and one type of Cu4N4 ring, and in which all azido ligands form a bridge between two metal centers in mode [micro]-1,1. The Hirshfeld analysis revealed an azido··· (pyridyl) interaction in the coordination polymer chain, as well as weak C-H···N interactions, one of which links the chains into sheets. Index A new dinuclear copper (II) polymer [tetra-azido(tris(2-pyridyl)amine)dicopper(II)] (1) has been synthesized under solvothermal conditions and been characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis.

The synthesis and structural details of a mixed-ligand Cu(II) coordination compound, specifically catena -poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] 1 , are reported. The title compound was synthesized utilizing a solvothermal method by employing dicyanamide, 1,10-phenanthroline-5,6-dione (phendione) and copper(II) sulfate pentahydrate (CuSO 4 •5H 2 O) as the starting materials. The title compound was characterized by standard analytical and spectroscopic methods. The 3D structure was determined by single-crystal X-ray diffraction. Examination of the supramolecular interaction patterns indicates that the stability of the ladder structure is achieved by the bridging dca anions and the presence of weak hydrogen-bonding contacts, specifically C-H···O and C-H···N bonds, as well as C-O/N···π interactions. These interactions together contribute to the formation of a ladder-type infinite chain structure. The generated structure has been theoretically investigated with Hirshfeld surface analysis, QTAIM and NCI analysis to reveal the interaction energies and bonds present inside and between molecules. The non-covalent interactions present in the crystal structure were further investigated theoretically, with particular attention to the cooperative C ≡ N···π(py) and N···π(hole) interactions involving the dicyanamide ligand and nitrile moieties in the compound. The solid-state stability of compound 1 appears to be strongly influenced by the cooperative effect of H-bonding interactions as well as the C ≡ N···π(py) and N···π(hole) contacts, as confirmed by theoretical calculations. Graphical Abstract Synthesis, Structure and Theoretical Calculations of a Unique Ladder Chain Containing the Dicyanamido Ligand (dca), Consisting of 2 µ 1,5 -dca Bridged Dinuclear Cu 2 (dca) 2 Units and Having µ 1,3 -dca Bridges along the Chain. One sentence essence: catena -poly[bis(dicyanamido)(1,10-phenanthroline-5,6-dione)copper(II)] is a unique ribbon ladder, infinite chain structure with two differently bridged dicyanamide anions

A new coordination polymer of coper (II), [tetra-azido)tris(2-pyridyl)amine)dicopper(II)] ( 1 ) has been synthesized by the reaction between copper(II) nitrate hexahydrate, sodium azide and tris(2-pyridyl)amine under solvothermal conditions in aqueous methanol. The structure has been characterized by single-crystal X-ray diffraction. An analysis of Hirschfeld surfaces was examined. Single-crystal results reveals that the structure contains two independent copper(II) centers, both having approximately square pyramidal coordination: in one, two of the basal sites are occupied by bidentate tris-(2-pyridyl)amine and two azido ligands, with a third azido ligand at the apical site, while the other center is coordinated only by azido ligands. All azido ligands bind two copper centers, forming a coordination polymer chain with two types of Cu2N2 rings and one type of Cu4N4 ring, and in which all azido ligands form a bridge between two metal centers in mode µ-1,1. The Hirshfeld analysis revealed an azido··· (pyridyl) interaction in the coordination polymer chain, as well as weak C-H···N interactions, one of which links the chains into sheets. Index Abstract A new dinuclear copper (II) polymer [tetra-azido(tris(2-pyridyl)amine)dicopper(II)] (1) has been synthesized under solvothermal conditions and been characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The molecular structure of (1)

A novel 8-aminoquinoline isomer [Cu(H 2 O) 2 (C 9 H 8 N 2 ) 2 ]Cl 2 complex (1) , has been synthesized by solvothermal method. The single-crystal X-ray study, Hirshfeld surface analysis and computational calculation were discussed. Hydrogen bonding network within the complex enables the formation of a 3D network supported by aromatic stacking interactions of quinoline rings in face-to-face and edge-to-face fashions. The analysis of Hirshfeld surfaces facilitated a comprehension of intermolecular interactions in the structure. The reactivity descriptors for  (1) such as E HOMO and E LUMO energies, density of state (DOS), ionization potential (IP), electron affinity (EA), Mulliken electronegativity ( χ ) and the absolute hardness ( η ) were calculated by PBE functional method with DNP basis set. The possible sites for nucleophilic and electrophilic attacks on (1) were analyzed through Fukui functions. The calculated results indicate that this complex could be used as a novel antibacterial agent.