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 Crystal structure and Hirshfeld surface analysis of 2-oxo-13-epi-manoyl oxide isolated from Sideritis perfoliata

2018 ◽  
Vol 74 (5) ◽  
pp. 713-717
Author(s):  
Ísmail Çelik ◽  
Zeliha Atioğlu ◽  
Huseyin Aksit ◽  
Ibrahim Demirtas ◽  
Ramazan Erenler ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
The Other ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Screw Axis ◽  
Compound C ◽  
Supramolecular Chains

The title compound, C20H32O2 (systematic name: 3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-9H-benzo[f]chromen-9-one), was isolated from Sideritis perfoliata. In the crystal, molecules pack in helical supramolecular chains along the 21 screw axis running parallel to the a axis, bound by C—H...O hydrogen bonds. These chains are efficiently interlocked in the other two unit-cell directions via van der Waals interactions. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 86.0% of the surface.

scholarly journals fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 213-218
Author(s):  
Sang Loon Tan ◽  
See Mun Lee ◽  
Peter J. Heard ◽  
Nathan R. Halcovitch ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Carbonyl Ligands ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReIatom within a C3NS2donor set defined by three carbonyl ligands in afacialarrangement, an acetonitrile N atom and two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. In the crystal, dithiocarbamate-methyl-H...O(carbonyl) interactions lead to supramolecular chains along [36-1]; both dithiocarbamate S atoms participate in intramolecular methyl-H...S interactions. Further but weaker acetonitrile-C—H...O(carbonyl) interactions assemble molecules in theabplane. The nature of the supramolecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H...O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)3(C3H6NS2)L] structures.

scholarly journals Distinct coordination geometries in bis[N,N-bis(2-methoxyethyl)dithiocarbamato-κ2S,S′]diphenyltin(IV) and bis[N-(2-methoxyethyl)-N-methyldithiocarbamato-κ2S,S′]diphenyltin(IV): crystal structures and Hirshfeld surface analysis

2016 ◽  
Vol 72 (8) ◽  
pp. 1130-1137 ◽  
Author(s):  
Rapidah Mohamad ◽  
Normah Awang ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Surface Analysis ◽  
Rotation Axis ◽  
Hirshfeld Surface ◽  
Molecular Structures ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Axis Direction ◽  
Bond Lengths ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The crystal and molecular structures of two diphenyltin bis(dithiocarbamate)s, [Sn(C6H5)2(C5H10NOS2)2], (I), and [Sn(C6H5)2(C7H14NO2S2)2], (II), are described. In (I), in which the metal atom lies on a twofold rotation axis, the dithiocarbamate ligand coordinates with approximately equal Sn—S bond lengths and theipso-C atoms of the Sn-bound phenyl groups occupycis-positions in the resulting octahedral C2S4donor set. A quite distinct coordination geometry is noted in (II), arising as a result of quite disparate Sn—S bond lengths. Here, the four S-donors define a trapezoidal plane with theipso-C atoms lying over the weaker of the Sn—S bonds so that the C2S4donor set defines a skewed trapezoidal bipyramid. The packing of (I) features supramolecular layers in theabplane sustained by methylene-C—H...π(Sn–aryl) interactions; these stack along thec-axis direction with no specific interactions between them. In (II), supramolecular chains along theb-axis direction are formed by methylene-C—O(ether) interactions; these pack with no directional interactions between them. A Hirshfeld surface analysis was conducted on both (I) and (II) and revealed the dominance of H...H interactions contributing to the respective surfaces,i.e. >60% in each case, and other features consistent with the description of the molecular packing above.

scholarly journals Di-n-butylbis[N-(2-methoxyethyl)-N-methyldithiocarbamato-κ2S,S′]tin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 260-265 ◽  
Author(s):  
Rapidah Mohamad ◽  
Normah Awang ◽  
Nurul F. Kamaludin ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Mirror Symmetry ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Mirror Plane ◽  
Asymmetric Mode ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The complete molecule of the title compound, [Sn(C4H9)2(C5H10NOS2)2], is generated by a crystallographic mirror plane, with the SnIVatom and the two inner methylene C atoms of the butyl ligands lying on the mirror plane; statistical disorder is noted in the two terminal ethyl groups, which deviate from mirror symmetry. The dithiocarbamate ligand coordinates to the metal atom in an asymmetric mode with the resulting C2S4donor set defining a skew trapezoidal bipyramidal geometry; then-butyl groups are disposed to lie over the longer Sn—S bonds. Supramolecular chains aligned along thea-axis direction and sustained by methylene-C—H...S(weakly coordinating) interactions feature in the molecular packing. A Hirshfeld surface analysis reveals the dominance of H...H contacts in the crystal.

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.

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 3-Methyl-1-{(E)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis

2018 ◽  
Vol 74 (2) ◽  
pp. 256-260 ◽  
Author(s):  
Lee Chin Lai ◽  
Che Nursarah Binti Che Abdul Rahman ◽  
M. Ibrahim M. Tahir ◽  
Thahira B. S. A. Ravoof ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Thiourea Derivative ◽  
The Core ◽  
Supramolecular Chains

The title disubstituted thiourea derivative, C10H14N4S, features an almost planar imine (E configuration, C3N) core flanked by thiourea (CN2S) and methylpyridyl (C5N) residues (each plane has a r.m.s. deviation of the respective fitted atoms of 0.0066 Å). The dihedral angles between the core and the thiourea and pyridyl residues are 20.25 (8) and 7.60 (9)°, respectively, indicating twists in the molecule; the dihedral angle between the outer planes is 13.62 (7)°. There is an anti-disposition of the amine-N—H atoms which allows for the formation of an intramolecular amine-N—H...N(imine) hydrogen bond that closes an S(5) loop. In the crystal, amine-N—H...N(pyridyl) hydrogen bonds lead to zigzag (glide symmetry) supramolecular chains along the c-axis direction. These are connected into a supramolecular layer propagating in the bc plane by thioamide-N—H...S(thione) hydrogen bonds via eight-membered thioamide {...HNCS}2 synthons.

scholarly journals Synthesis and structural characterization of hexa-μ2-chlorido-μ4-oxido-tetrakis{[4-(phenylethynyl)pyridine-κN]copper(II)} dichloromethane monosolvate

2021 ◽  
Vol 77 (1) ◽  
pp. 42-46
Author(s):  
Rayya A. Al Balushi ◽  
Muhammad S. Khan ◽  
Md. Serajul Haque Faizi ◽  
Ashanul Haque ◽  
Kieran Molloy ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structural Characterization ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
The Core ◽  
Dimensional Network ◽  
Packing Arrangement

In the crystal structure of the title compound, [Cu4Cl6O(C13H9N)4]·CH2Cl2, the core molecular structure consists of a Cu4 tetrahedron with a central interstitial O atom. Each edge of the Cu4 tetrahedron is bridged by a chlorido ligand. Each copper(II) cation is coordinated to the central O atom, two chlorido ligands and one N atom of the 4-phenylethynylpyridine ligand. In the crystal, the molecules are linked by intermolecular C—H...Cl interactions. Furthermore, C—H...π and π–π interactions also connect the molecules, forming a three-dimensional network. Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H...H and C...H/H...C interactions.

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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