scholarly journals Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2 N 2,O)copper(II)]

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Oleksandr S. Vynohradov ◽  
Vadim A. Pavlenko ◽  
Olesia I. Kucheriv ◽  
Irina A. Golenya ◽  
Denys Petlovanyi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Copper Powder ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Ambient Conditions ◽  
One Pot ◽  
Chloride Dihydrate ◽  
Distorted Octahedral

The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu2(μ2-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using a one-pot reaction of copper powder, copper(II) chloride dihydrate and ethyl 5-methyl-1H-pyrazole-3-carboxylate (CH3—Pz-COOCH2CH3) in acetonitrile under ambient conditions. This complex consists of discrete binuclear molecules with a {Cu2(μ2-Cl)2} core, in which the Cu...Cu distance is 3.8002 (7) Å. The pyrazole-based ligands are bidentate coordinated, leading to the formation of two five-membered chelate rings. The coordination geometry of both copper atoms (ON2Cl3) can be described as distorted octahedral on account of the acetonitrile coordination. A Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H...H (40%), H...Cl/Cl...H (24.3%), H...O/O...H (11.8%), H...C/C...H (9.2%) and H...N/N...H (8.3%) interactions.

scholarly journals (μ2-Adipato-κ4O,O′:O′′,O′′′)bis[aqua(benzene-1,2-diamine-κ2N,N′)chloridocadmium]: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (9) ◽  
pp. 1363-1367
Author(s):  
Wannur Sofiasalamah Khairiah A. Rahman ◽  
J. Ahmad ◽  
Siti Nadiah Abdul Halim ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Aqua Ligand ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Distorted Octahedral ◽  
Monodentate Ligands

The full molecule of the binuclear title compound, [Cd2Cl2(C6H8O4)(C6H8N2)2(H2O)2], is generated by the application of a centre of inversion located at the middle of the central CH2—CH2bond of the adipate dianion; the latter chelates a CdIIatom at each end. Along with two carboxylate-O atoms, the CdIIion is coordinated by the two N atoms of the chelating benzene-1,2-diamine ligand, a Cl−anion and an aqua ligand to define a distorted octahedral CdClN2O3coordination geometry with the monodentate ligands being mutuallycis. The disparity in the Cd—N bond lengths is related to the relativetranseffect exerted by the Cd—O bonds formed by the carboxylate-O and aqua-O atoms. The packing features water-O—H...O(carboxylate) and benzene-1,2-diamine-N—H...Cl hydrogen bonds, leading to layers that stack along thea-axis direction. The lack of directional interactions between the layers is confirmed by a Hirshfeld surface analysis.

scholarly journals Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (10) ◽  
pp. 1458-1464 ◽  
Author(s):  
Grant A. Broker ◽  
Mukesh M. Jotani ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Chelate Ring ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Double Chain ◽  
Apical Position ◽  
Centroid Distance

In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnIIatom exists within a NS4donor set defined by two chelating dithiocarbamate ligands and a pyridyl-Natom derived from a terminally bound 4-pyridinealdazine ligand. The distorted coordination geometry tends towards square-pyramidal with the pyridyl-N atom occupying the apical position. In the crystal, hydroxyl-O—H...O(hydroxyl) and hydroxyl-O—H...N(pyridyl) hydrogen-bonding give rise to a supramolecular double-chain along [1-10]; methyl-C—H...π(chelate ring) interactions help to consolidate the chain. The chains are connected into a three-dimensional architectureviapyridyl-C—H...O(hydroxyl) interactions. In addition to the contacts mentioned above, the Hirshfeld surface analysis points to the significance of relatively weak π–π interactions between pyridyl rings [inter-centroid distance = 3.901 (3) Å].

scholarly journals trans-Dichloridobis(dimethyl sulfoxide-κO)bis(4-fluorobenzyl-κC1)tin(IV): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (5) ◽  
pp. 667-672 ◽  
Author(s):  
Nur Adibah Binti Mohd Amin ◽  
Rusnah Syahila Duali Hussen ◽  
See Mun Lee ◽  
Nathan R. Halcovitch ◽  
Mukesh M. Jotani ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dimethyl Sulfoxide ◽  
Surface Analysis ◽  
Three Dimensional ◽  
Molecular Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Coordination Geometry ◽  
Π Interactions ◽  
Dimensional Network

The SnIVatom in the title diorganotin compound, [Sn(C7H6F)2Cl2(C2H6OS)2], is located on a centre of inversion, resulting in the C2Cl2O2donor set having an all-transdisposition of like atoms. The coordination geometry approximates an octahedron. The crystal features C—H...F, C—H...Cl and C—H...π interactions, giving rise to a three-dimensional network. The respective influences of the Cl...H/H...Cl and F...H/H...F contacts to the molecular packing are clearly evident from the analysis of the Hirshfeld surface.

scholarly journals Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethylenediamine and non-coordinated benzoate

2020 ◽  
Vol 76 (1) ◽  
pp. 111-114
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Georgina M. Rosair ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Distorted Octahedral ◽  
Intermolecular Contacts

In the title compound, diaquabis(ethylenediamine-κ2 N,N′)copper(II) bis(2-nitrobenzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two diaquabis(ethylenediamine)copper(II) cations and four nitrobenzoate anions are present in the asymmetric unit. All four anions are `whole-molecule' disordered over two sets of sites. The major components have refined occupancies of 0.572 (13), 0.591 (9), 0.601 (9) and 0.794 (10). The CuII ions exhibit slightly distorted octahedral geometries. In the crystal, cations and anions are connected to each other via N—H...O and O—H...O hydrogen bonds, forming a two-dimensional network parallel to (200). The intermolecular contacts in the crystal were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are O...H/H...O (42.9%), followed by H...H (35.7%), C...H/H...C (14.2%), C...C (2.9%), C...O/O...C (2.2%), N...H/H...N (0.9%) and N...O/O...N (0.3%).

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.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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