Square Planar trans‐ N 2 O 2 Cu(II) Complex: Synthesis, Crystal Structure, Hirshfeld Surface, DFT, Antimicrobial and Docking Studies

2021 ◽  
Vol 6 (24) ◽  
pp. 6240-6255
Author(s):  
Allampura H. Udaya Kumar ◽  
Karthik Kumara ◽  
Nanishankar V. Harohally ◽  
Kudigana J. Pampa ◽  
Neratur K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Docking Studies ◽  
Hirshfeld Surface ◽  
Square Planar

scholarly journals A new example of intramolecular C—H...Ni anagostic interactions: synthesis, crystal structure and Hirshfeld analysis ofcis-bis[4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamidato-κ2N1,S]nickel(II) dimethylformamide monosolvate

2017 ◽  
Vol 73 (6) ◽  
pp. 859-863 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Sônia Elizabeth Brown S. Mellone ◽  
Jörg Daniels
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Molar Ratio ◽  
Acetate Tetrahydrate ◽  
Complex Molecules ◽  
One Dimensional ◽  
Square Planar ◽  
Hirshfeld Analysis ◽  
Solvent Molecules

The reaction of NiIIacetate tetrahydrate with 4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide in a 2:1 molar ratio and recrystallization from dimethylformamide yielded the title compound, [Ni(C12H14N3S)2]·C3H7NO. The ligands act as monoanionic κ2N1,S-donors, forming five-membered metallarings. The NiIIion is fourfold coordinated in a distorted square-planarcis-configuration, which is rather uncommon for monothiosemicarbazone complexes. Intramolecular H...Nitrans-interactions are observed [H...Ni distances are 2.50 and 2.57 Å] and thus anagostic interactions can be suggested. The Hirshfeld surface analysis indicates that the major contributions for the crystal packing are H...H (66.6%), H...S (12.3%) and H...C (10.9%) interactions. In the crystal, the complex molecules are linked by dimethylformamide solvent molecules through N—H...O interactions into one-dimensional hydrogen-bonded polymers along [010].

scholarly journals Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzylidene]hydrazinecarbodithioato-κ2N2,S}nickel(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 397-402 ◽  
Author(s):  
Enis Nadia Md Yusof ◽  
Thahira B. S. A. Ravoof ◽  
Mohamed I. M. Tahir ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Planar Geometry ◽  
Π Interactions ◽  
Centroid Distance ◽  
Square Planar

The complete molecule of the title hydrazine carbodithioate complex, [Ni(C19H21N2S2)2], is generated by the application of a centre of inversion. The NiIIatom isN,S-chelated by two hydrazinecarbodithioate ligands, which provide atrans-N2S2donor set that defines a distorted square-planar geometry. The conformation of the five-membered chelate ring is an envelope with the NiIIatom being the flap atom. In the crystal,p-tolyl-C—H...π(benzene-iPr),iPr-C—H...π(p-tolyl) and π–π interactions [betweenp-tolyl rings with inter-centroid distance = 3.8051 (12) Å] help to consolidate the three-dimensional architecture. The analysis of the Hirshfeld surface confirms the importance of H-atom contacts in establishing the packing.

scholarly journals Bis[S-benzyl 3-(furan-2-ylmethylidene)dithiocarbazato-κ2 N 3,S]copper(II): crystal structure and Hirshfeld surface analysis

2019 ◽  
Vol 75 (6) ◽  
pp. 794-799
Author(s):  
Enis Nadia Md Yusof ◽  
Nazhirah Muhammad Nasri ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Interaction Energy ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Energy Calculations ◽  
Square Planar

The title CuII complex, [Cu(C13H11N2OS2)2], features a trans-N2S2 donor set as a result of the CuII atom being located on a crystallographic centre of inversion and being coordinated by thiolate-S and imine-N atoms derived from two dithiocarbazate anions. The resulting geometry is distorted square-planar. In the crystal, π(chelate ring)–π(furyl) [inter-centroid separation = 3.6950 (14) Å and angle of inclination = 5.33 (13)°] and phenyl-C—H...π(phenyl) interactions sustain supramolecular layers lying parallel to (\overline{1}02). The most prominent interactions between layers, as confirmed by an analysis of the calculated Hirshfeld surface, are phenyl-H...H(phenyl) contacts. Indications for Cu...Cg(furyl) contacts (Cu...Cg = 3.74 Å) were also found. Interaction energy calculations suggest the contacts between molecules are largely dispersive in nature.

scholarly journals Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN)bis(4-sulfamoylbenzoato-κO1)copper(II)

2018 ◽  
Vol 74 (1) ◽  
pp. 45-50 ◽  
Author(s):  
Tuncer Hökelek ◽  
Vijdan Yavuz ◽  
Hakan Dal ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axial Position ◽  
Square Planar ◽  
Coordinated Water

In the crystal of the title complex, [Cu(C7H6NO4S)2(C6H6N2O)2(H2O)], the CuIIcation and the O atom of the coordinated water molecule reside on a twofold rotation axis. The CuIIion is coordinated by two carboxylate O atoms of the two symmetry-related 4-sulfamoylbenzoate (SB) anions and by two N atoms of the two symmetry-related nicotinamide (NA) molecules at distances of 1.978 (2) and 2.025 (3) Å, respectively, forming a slightly distorted square-planar arrangement. The distorted square-pyramidal coordination environment is completed by the water O atom in the axial position at a distance of 2.147 (4) Å. In the crystal, the molecules are linkedviaO—H...O and N—H...O hydrogen bonds withR22(8) andR22(18) ring motifs, forming a three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...O/O...H (42.2%), H...H (25.7%) and H...C/C...H (20.0%) interactions.

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