On the Hirshfeld surface for copper(II) atoms in different coordination environments

2020 ◽  
Vol 53 (5) ◽  
pp. 1321-1333
Author(s):  
Camila B. Pinto ◽  
Leonardo H. R. Dos Santos ◽  
Bernardo L. Rodrigues
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surface ◽  
The Other ◽  
Coordination Geometry ◽  
Coordination Environment ◽  
Hirshfeld Surfaces ◽  
Structural Details ◽  
Structural Database ◽  
Different Shapes ◽  
The One

Copper(II) chemistry has always attracted interest owing to its rich coordination geometry. On the one hand, the variety of geometries that the copper(II) atom can adopt makes it a versatile metal with high applicability. On the other hand, the difficulties in controlling the copper(II) geometry may hinder its use in the design of molecules. To evaluate the use of Hirshfeld surfaces for obtaining information related to coordination geometry in copper(II) compounds, the behaviour of the surfaces generated for the copper(II) centres in different coordination environments is analysed. Structural details of four compounds were retrieved from the Cambridge Structural Database and analysed along with the crystal structure of a new compound, namely chloro-bis(1,10-phenanthroline)copper(II) 2-carboxy-4-nitrobenzoate 4-nitrophthalic acid dihydrate {[CuCl(C12H8N2)2]+(C8H4NO6)−·C8H5NO6·2H2O}, here described. The obtained Hirshfeld surfaces behave differently according to the coordination environment, presenting different shapes and shape-related parameters. Furthermore, the curvature properties and fingerprint plots can be useful for evaluating the differences that might occur in the coordination environment.

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

2019 ◽  
Vol 75 (2) ◽  
pp. 146-149
Author(s):  
Zeliha Atioğlu ◽  
S. Bindya ◽  
Mehmet Akkurt ◽  
C. S. Chidan Kumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
The One

In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H...π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br...H and F...H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl...H/H...Cl (20.8%), followed by C...H/H...C (31.1%), H...H (21.7%), Br...H/H...Br (14.2%), F...H/H...F (9.8%), O...H/H...O (9.7%).

scholarly journals Bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ2S,S′](piperazine-κN)cadmium: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (2) ◽  
pp. 158-163 ◽  
Author(s):  
Siti Artikah M. Safbri ◽  
Siti Nadiah Abdul Halim ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Basal Plane ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Coordination Geometry ◽  
Hirshfeld Surfaces ◽  
Short Contacts

The title compound, [Cd(C6H12NOS2)2(C4H10N2)], features a distorted square-pyramidal coordination geometry about the central CdIIatom. The dithiocarbamate ligands are chelating, forming similar Cd—S bond lengths and define the approximate basal plane. One of the N atoms of the piperazine molecule, which adopts a chair conformation, occupies the apical site. In the crystal, supramolecular layers propagating in theacplane are formedviahydroxy-O—H...O(hydroxy), hydroxy-O—H...N(terminal-piperazine) and coordinated-piperazine-N—H...O(hydroxy) hydrogen bonds; the layers also feature methine-C—H...S interactions and S...S [3.3714 (10) Å] short contacts. The layers stack along theb-axis direction with very weak terminal-piperazine-N—H...O(hydroxy) interactions between them. An evaluation of the Hirshfeld surfaces confirms the importance of intermolecular interactions involving oxygen and sulfur atoms.

scholarly journals 4-Nitrobenzyl 3,4-bis(acetyloxy)-2-(4-methoxyphenyl)pyrrolidine-1-carboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry

2020 ◽  
Vol 76 (7) ◽  
pp. 1080-1086
Author(s):  
Sofia Dallasta Pedroso ◽  
Ignez Caracelli ◽  
Julio Zukerman-Schpector ◽  
Monica Soto-Monsalve ◽  
Regina H. De Almeida Santos ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
The Other ◽  
Interaction Energies ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Layer Region ◽  
Methylene Group ◽  
Dispersive Term

The title compound, C23H24N2O9, is a tetra-substituted pyrrolidine derivative with a twisted conformation, with the twist evident in the C—C bond bearing the adjacent acetyloxy substituents. These are flanked on one side by a C-bound 4-methoxyphenyl group and on the other by a methylene group. The almost sp 2-N atom [sum of angles = 357°] bears a 4-nitrobenzyloxycarbonyl substituent. In the crystal, ring-methylene-C—H...O(acetyloxy-carbonyl) and methylene-C—H...O(carbonyl) interactions lead to supramolecular layers lying parallel to (\overline{1}01); the layers stack without directional interactions between them. The analysis of the calculated Hirshfeld surfaces indicates the combined importance of H...H (42.3%), H...O/O...H (37.3%) and H...C/C...H (14.9%) surface contacts. Further, the interaction energies, largely dominated by the dispersive term, point to the stabilizing influence of H...H and O...O contacts in the inter-layer region.

scholarly journals [μ2-trans-1,2-Bis(pyridin-4-yl)ethene-κ2N:N′]bis{[1,2-bis(pyridin-4-yl)ethene-κN]bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ2S,S′]cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1085-1092 ◽  
Author(s):  
Mukesh M. Jotani ◽  
Pavel Poplaukhin ◽  
Hadi D. Arman ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Binuclear Complex ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
The Other ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Asymmetric Unit ◽  
Solvent Molecules

The asymmetric unit of the title compound, [Cd2(C12H10N2)3(C6H12NOS2)4]·4C2H3N, comprises a CdIIatom, two dithiocarbamate (dtc) anions, one and a halftrans-1,2-dipyridin-4-ylethylene (bpe) molecules and two acetonitrile solvent molecules. The full binuclear complex is generated by the application of a centre of inversion. The dtc ligands are chelating, one bpe molecule coordinates in a monodentate mode while the other is bidentate bridging. The resultingcis-N2S4coordination geometry is based on an octahedron. Supramolecular layers, sustained by hydroxy-O—H...O(hydroxy) and hydroxy-O—H...N(bpe) hydrogen bonding, interpenetrate to form a three-dimensional architecture; voids in this arrangement are occupied by the acetonitrile solvent molecules. Additional intermolecular interactions falling within the specified framework have been analysed by Hirshfeld surface analysis, including π–π interactions.

scholarly journals μ3-Chlorido-μ2-chlorido-(μ3-pyrrolidine-1-carbodithioato-κ4S:S,S′:S′)tris[(triethylphosphane-κP)copper(I)]: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (5) ◽  
pp. 720-725 ◽  
Author(s):  
Yi Jiun Tan ◽  
Chien Ing Yeo ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hirshfeld Surface ◽  
The Other ◽  
Coordination Geometry ◽  
Distorted Tetrahedron ◽  
Terminal Position ◽  
The Third ◽  
The Core ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The title trinuclear compound, [Cu3(C5H8NS2)Cl2(C6H15P)3], has the dithiocarbamate ligand symmetrically chelating one CuIatom and each of the S atoms bridging to another CuIatom. Both chloride ligands are bridging, one being μ3- and the other μ2-bridging. Each Et3P ligand occupies a terminal position. Two of the CuIatoms exist within Cl2PS donor sets and the third is based on a ClPS2donor set, with each coordination geometry based on a distorted tetrahedron. The constituents defining the core of the molecule,i.e.Cu3Cl2S2, occupy seven corners of a distorted cube. In the crystal, linear supramolecular chains along thecaxis are formedviaphosphane–methylene-C—H...Cl and pyrrolidine–methylene-C—H...π(chelate) interactions, and these chains pack without directional interactions between them. An analysis of the Hirshfeld surface points to the predominance of H atoms at the surface,i.e.contributing 86.6% to the surface, and also highlights the presence of C—H...π(chelate) interactions.

scholarly journals Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methylphenyl)carbamoyl]phenyl acetate

2019 ◽  
Vol 75 (4) ◽  
pp. 423-427
Author(s):  
Mavişe Yaman ◽  
Şukriye Cakmak ◽  
Necmi Dege ◽  
Mustafa Odabaşoğlu ◽  
Vadim A. Pavlenko ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Ir Spectroscopy ◽  
Hirshfeld Surface ◽  
The Other ◽  
Phenyl Acetate ◽  
Asymmetric Unit ◽  
Single Crystal Diffraction ◽  
Compound C ◽  
Hirshfeld Surfaces

The title compound, C17H17NO3, was synthesized, characterized by IR spectroscopy and its crystal structure was determined from single-crystal diffraction data. The asymmetric unit contains two molecules, which adopt different conformations. In one molecule, the acetoxy and the terminal 2-methylphenyl groups are positioned on opposite sides of the plane formed by the central benzene ring, whereas in the other molecule they lie on the same side of this plane. In the crystal, the molecules are linked through strong N—H...O hydrogen bonds into chains along [010]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the solid state.

Synthesis, crystal structure, vibrational study, optical properties and Hirshfeld surface analysis of a new centrosymmetric hybrid material, bis(3-aminoquinolium) tetrachloridocobaltate (II)

2021 ◽  
Vol 05 ◽  
Author(s):  
Maha Said ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
New Technologies ◽  
Hirshfeld Surface ◽  
Material Behavior ◽  
Hirshfeld Surface Analysis ◽  
Single Crystal Diffraction ◽  
Hybrid Compound ◽  
Vibrational Study ◽  
Structural Database

Background: The title compound (C9H9N2)2[CoCl4] belongs to a large compound’s family, enriching the new technologies materials range. Objective: The chemical synthesis and the crystal structure are the main goals to reach in this study. In addition, the optoelectronic properties and the material behavior are investigated. Methods: The single-crystal diffraction, photoluminescence, infrared spectroscopy, and several computations are applied in this work to characterize the studied compound. Results: At room temperature, the synthesized (C9H9N2)2[CoCl4] crystallizes in the monoclinic C2/c space group. The cohesion of the 0-D crystal structure is ensured by hydrogen interactions and confirmed by the Hirshfeld surface analysis. Conclusion: A new hybrid compound is discovered and added to the structural database ICDD. The structural study, the spectroscopic investigations, particularly the photoluminescence, indicate that the newly obtained material is promising for interesting application as a non-linear optical material.

scholarly journals Steric control of supramolecular association in structures of Zn(S2COR)2 with N,N′-bis(pyridin-4-ylmethyl)oxalamide

2019 ◽  
Vol 234 (3) ◽  
pp. 165-175 ◽  
Author(s):  
Yee Seng Tan ◽  
Hao Zhe Chun ◽  
Mukesh M. Jotani ◽  
Edward R.T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Molecular Structures ◽  
Coordination Geometry ◽  
Hirshfeld Surfaces ◽  
Binuclear Molecule ◽  
Supramolecular Chain ◽  
The One ◽  
Distorted Tetrahedral Coordination ◽  
Cyclohexyl Group

Abstract The crystal and molecular structures of the one-dimensional coordination polymer [Zn(S2COEt)2(4LH2)]n (1) and binuclear [Zn(S2COCy)2]2(4LH2) (2) are described, where 4LH2 is N,N′-bis(pyridin-4-ylmethyl)ethanediamide. In 1, the Zn(S2COEt)2 entities are linked by bidentate bridging 4LH2 ligands through the pyridyl-N atoms to generate a twisted supramolecular chain. As a result of monodentate xanthate ligands, the N2S4 donor set defines a distorted tetrahedral coordination geometry and, crucially, allows the participation of the non-coordinating sulfur atoms in supramolecular association. Thus, in the crystal amide-N–H···O(amide) and amide-N–H···S(thione) hydrogen bonds link chains into a three-dimensional architecture. The substitution of the ethyl group in the xanthate ligand with a cyclohexyl group results in very different structural outcomes. In 2, a binuclear molecule is observed with the coordination geometry for zinc being defined by chelating xanthate ligands and a pyridyl-N atom with the NS4 donor set defining a highly distorted geometry. In the molecular packing, amide-N–H···S(thione) hydrogen bonds stabilise a supramolecular chain along the a-axis and these are connected into a three-dimensional arrangement by methylene-C–H···O and methylene-C–H···π(pyridyl) interactions. The relative importance of the specified intermolecular interactions and weaker, contributing contacts has been revealed by an analysis of the calculated Hirshfeld surfaces of 1 and 2.

scholarly journals Synthesis and crystal structure of (E)-1,2-bis[2-(methylsulfanyl)phenyl]diazene

2019 ◽  
Vol 75 (11) ◽  
pp. 1808-1811
Author(s):  
Jonas Hoffmann ◽  
Thomas J. Kuczmera ◽  
Enno Lork ◽  
Anne Staubitz
Keyword(s):  
Crystal Structure ◽  
Dimethyl Disulfide ◽  
Hirshfeld Surface ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Synthesis And Crystal Structure ◽  
Compound C ◽  
Azo Group ◽  
Subsequent Quenching

The title compound, C14H14N2S2, was obtained by transmetallation of 2,2′-bis(trimethylstannyl)azobenzene with methyl lithium, and subsequent quenching with dimethyl disulfide. The asymmetric unit comprises two half-molecules, the other halves being completed by inversion symmetry at the midpoint of the azo group. The two molecules show only slight differences with respect to N=N, S—N and aromatic C=C bonds or angles. Hirshfeld surface analysis reveals that except for one weak H...S interaction, intermolecular interactions are dominated by van der Waals forces only.

scholarly journals [N′-(4-Decyloxy-2-oxidobenzylidene)-3-hydroxy-2-naphthohydrazidato-κ3N,O,O′]dimethyltin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (3) ◽  
pp. 390-396
Author(s):  
Siti Nadiah Binti Mohd Rosely ◽  
Rusnah Syahila Duali Hussen ◽  
See Mun Lee ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Mirror Symmetry ◽  
Chelate Ring ◽  
Hirshfeld Surface ◽  
Methyl Groups ◽  
Coordination Geometry ◽  
Trigonal Bipyramidal ◽  
First Approximation ◽  
Benzene Rings ◽  
Local Mirror Symmetry

The title diorganotin compound, [Sn(CH3)2(C28H32N2O4)], features a distorted SnC2NO2coordination geometry almost intermediate between ideal trigonal–bipyramidal and square-pyramidal. The dianionic Schiff base ligand coordinates in a tridentate fashionviatwo alkoxide O and hydrazinyl N atoms; an intramolecular hydroxy-O—H...N(hydrazinyl) hydrogen bond is noted. The alkoxy chain has an all-transconformation, and to the first approximation, the molecule has local mirror symmetry relating the two Sn-bound methyl groups. Supramolecular layers sustained by imine-C—H...O(hydroxy), π–π [between decyloxy-substituted benzene rings with an inter-centroid separation of 3.7724 (13) Å], C—H...π(arene) and C—H...π(chelate ring) interactions are formed in the crystal; layers stack along thecaxis with no directional interactions between them. The presence of C—H...π(chelate ring) interactions in the crystal is clearly evident from an analysis of the calculated Hirshfeld surface.

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