scholarly journals Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetramethylethylenediamine ligands

2020 ◽  
Vol 76 (7) ◽  
pp. 1038-1041
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Turganbay S. Iskenderov
Keyword(s):  
Surface Analysis ◽  
Copper Nitrate ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Planar Geometry ◽  
Basic Solution ◽  
One Dimensional ◽  
Square Planar ◽  
Intermolecular Contacts ◽  
Polymeric Chains

The reaction of copper nitrate with succinic acid (succH) and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex catena-poly[[[(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II)]-μ-succinato-κ2 O 1:O 4] tetrahydrate], {[Cu(C4H4O4)(C6H16N2)]·4H2O} n or {[Cu(succ)(tmeda)]·4H2O} n . Each carboxylate group of the succinate ligand coordinates to a CuII atom in a monodentate fashion, giving rise to a distorted square-planar geometry. The succinate ligands bridge the CuII centres, forming one-dimensional polymeric chains. Hydrogen bonds between the ligands and water molecules link these chains into sheets that lie parallel to the ac plane. Hirshfeld surface analysis, d norm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands

2021 ◽  
Vol 77 (4) ◽  
pp. 412-415
Author(s):  
Sevgi Kansiz ◽  
Adnan M. Qadir ◽  
Necmi Dege ◽  
Li Yongxin ◽  
Eiad Saif
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Basic Solution ◽  
Two Dimensional ◽  
Nitrobenzoic Acid ◽  
Intermolecular Contacts ◽  
Additional Stabilization

The reaction of copper(II) sulfatepentahydrate with 2-nitrobenzoic acid and N,N,N′,N′-tetramethylethylenediamine (TMEDA) in basic solution produces the complex bis(2-nitrobenzoato-κO)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitrobenzoate)2(tmeda)]. Each carboxylate group of the 2-nitrobenzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitrogen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C—H...O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C—H...O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π–π stacking interactions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The major interactions of the complex are O...H/H...O (44.9%), H...H (34%) and C...H (14.5%).

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 Crystal structure and Hirshfeld surface analysis of bis(benzoato-κ2 O,O′)[bis(pyridin-2-yl-κN)amine]nickel(II)

2019 ◽  
Vol 75 (9) ◽  
pp. 1301-1305
Author(s):  
Phichitra Phiokliang ◽  
Phakamat Promwit ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Distorted Octahedral Geometry ◽  
Monoclinic Space Group ◽  
Complex Molecules ◽  
One Dimensional ◽  
Centroid Distance ◽  
Distorted Octahedral

A new mononuclear NiII complex with bis(pyridin-2-yl)amine (dpyam) and benzoate (benz), [Ni(C7H5O2)2(C10H9N3)], crystallizes in the monoclinic space group P21/c. The NiII ion adopts a cis-distorted octahedral geometry with an [NiN2O4] chromophore. In the crystal, the complex molecules are linked together into a one-dimensional chain by symmetry-related π–π stacking interactions [centroid-to-centroid distance = 3.7257 (17) Å], along with N—H...O and C—H...O hydrogen bonds. The crystal packing is further stabilized by C—H...π interactions, which were investigated by Hirshfeld surface analysis.

A one-dimensional copper(II) coordination polymer incorporating succinate and N,N-diethylethylenediamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis

2017 ◽  
Vol 73 (7) ◽  
pp. 517-524 ◽  
Author(s):  
Fatih Şen ◽  
Sevgi Kansiz ◽  
İbrahim Uçar
Keyword(s):  
Density Functional ◽  
Crystallographic Analysis ◽  
Basic Solution ◽  
Functional Theory ◽  
Coordination Environment ◽  
One Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Square Planar ◽  
Polymeric Chains

Transition metal atoms can be bridged by aliphatic dicarboxylate ligands to produce chains, layers and frameworks. The reaction of copper sulfate with succinic acid (H2succ) and N,N-diethylethylenediamine (deed) in basic solution produces the complex catena-poly[[[(N,N-diethylethylenediamine-κ2 N,N′)copper(II)]-μ-succinato-κ2 O 1:O 4] tetrahydrate], {[Cu(C4H4O4)(C6H16N2)]·4H2O} n or {[Cu(succ)(deed)]·4H2O} n . Each carboxylate group of the succinate ligand coordinates to a CuII atom in a monodentate fashion, giving rise to a square-planar coordination environment. The succinate ligands bridge the CuII centres to form one-dimensional polymeric chains. Hydrogen bonds between the ligands and water molecules link these chains into sheets that lie in the ab plane. Density functional theory (DFT) calculations were used to support the experimental data. From these calculations, a good linear correlation was observed between the experimental and theoretically predicted structural and spectroscopic parameters (R 2 ∼ 0.97).

scholarly journals Crystal structure and Hirshfeld surface analysis of methyl 1-(2,4-dichlorobenzyl)-5-methyl-1H-pyrazole-3-carboxylate

2018 ◽  
Vol 9 (4) ◽  
pp. 347-352
Author(s):  
Abdullah Aydin ◽  
Mehmet Akkurt ◽  
Zehra Tugce Gur ◽  
Erden Banoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Crystal Data ◽  
Asymmetric Unit ◽  
Triclinic Space Group ◽  
Intermolecular Contacts

The title compound, C13H12Cl2N2O2, crystallizes with six molecules in the asymmetric unit, such that, the 1H-pyrazole rings are essentially planar. The six molecules are stabilized by intramolecular C-H···N and C-H···Cl interactions and the crystal structure is stabilized by intermolecular C-H···O hydrogen bonds, forming molecular sheets into paralel to the (-1 1 0) plane. These sheets are connected to each other by C-H···O hydrogen bonds and C-H···π interactions. In the Hirshfeld surface analysis, the H···H, Cl···H/H···Cl, C···H/H···C, O···H/H···O, N···H/H···N, Cl···Cl, Cl···O/O···Cl interactions add to 95.8% of the intermolecular contacts of the Hirshfeld surface area. The remaining contributions (2.9%) correspond to Cl···C/C···Cl, C···O/O···C, O···O and N···N interactions. Crystal Data for C13H12Cl2N2O2 (M = 299.15 g/mol): Triclinic, space group P-1 (no. 2), a = 12.0505(10) Å, b = 12.3189(11) Å, c = 29.184(3) Å, α = 88.565(4)°, β = 89.296(4)°, γ = 76.833(4)°, V = 4217.0(7) Å3, Z = 12, T = 296(2) K, μ(MoKα) = 0.460 mm-1, Dcalc = 1.414 g/cm3, 83073 reflections measured (2.8° ≤ 2Θ ≤ 47°), 12426 unique (Rint = 0.0411, Rsigma = 0.0235) which were used in all calculations. The final R1 was 0.0662 (I > 2σ(I)) and wR2 was 0.2481 (all data).

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.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2,2′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[4-(trifluoromethoxy)phenol]copper(II) hydroquinone hemisolvate

2019 ◽  
Vol 75 (11) ◽  
pp. 1729-1733
Author(s):  
Sevgi Kansiz ◽  
Seher Meral ◽  
Necmi Dege ◽  
Aysen Alaman Agar ◽  
Igor O. Fritsky
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Title Complex ◽  
Hirshfeld Surface Analysis ◽  
Dimensional Structure ◽  
Coordination Geometry ◽  
Open Chain ◽  
Square Planar

In the title complex, [Cu(C18H12F6N2O4)]·0.5C6H6O2, the CuII ion has a square-planar coordination geometry, being ligated by two N and two O atoms of the tetradentate open-chain Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol]. The crystal packing is stabilized by intramolecular O—H...O and intermolecular C—H...F, C—H...O and C—H...π hydrogen bonds. In addition, weak π–π interactions form a three-dimensional structure. Hirshfeld surface analysis and two-dimensional fingerprint plots were performed and created to analyze the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from F...H/H...F (25.7%), H...H (23.5%) and C...H/H...C (12.6%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1E,4E)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one

2019 ◽  
Vol 75 (6) ◽  
pp. 774-779 ◽  
Author(s):  
Nabeel Arif Tawfeeq ◽  
Huey Chong Kwong ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Thahira B. S. A. Ravoof
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Zigzag Chain ◽  
Torsion Angles ◽  
Intermolecular Contacts

In the title bischalcone, C17H12Br2O, the olefinic double bonds are almost coplanar with their attached 4-bromophenyl rings [torsion angles = −10.2 (4) and −6.2 (4)°], while the carbonyl double bond is in an s-trans conformation with with respect to one of the C=C bonds and an s-cis conformation with respect to the other [C=C—C=O = 160.7 (3) and −15.2 (4)°, respectively]. The dihedral angle between the 4-bromophenyl rings is 51.56 (2)°. In the crystal, molecules are linked into a zigzag chain propagating along [001] by weak C—H...π interactions. The conformations of related bischalcones are surveyed and a Hirshfeld surface analysis is used to investigate and quantify the intermolecular contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2E)-3-(4-chloro-3-fluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

2019 ◽  
Vol 75 (7) ◽  
pp. 942-945
Author(s):  
Sevim Türktekin Çelikesir ◽  
S. N. Sheshadri ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar ◽  
M. K. Veeraiah
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carbonyl Group ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Compound C ◽  
Intermolecular Contacts ◽  
Ring Motif

The molecular structure of the title compound, C17H14ClFO3, consists of a 4-chloro-3-fluorophenyl ring and a 3,4-dimethoxyphenyl ring linked via a prop-2-en-1-one spacer. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluorophenyl ring are disordered over two orientations, with an occupancy ratio of 0.785 (3):0.215 (3). In the crystal, molecules are linked via pairs of C—H...O interactions with an R 2 2(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10\overline{1}] by a C—H...π interaction. The intermolecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H...H (25.0%), followed by C...H/H...C (20.6%), O...H/H...O (15.6%), Cl...H/H...Cl (10.7%), F...H/H...F (10.4%), F...C/C...F (7.2%) and C...C (3.0%).

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