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Crystal structure and Hirshfeld surface analysis of a copper(II) complex with ethyl-enedi-amine and non-coordinated benzoate.

ABSTRACT: In the title compound, di-aqua-bis-(ethyl-enedi-amine-κ2 N,N')copper(II) bis-(2-nitro-benzoate), [Cu(C2H8N2)2(H2O)2](C7H4NO4)2, two di-aqua-bis-(ethyl-enedi-amine)-copper(II) cations and four nitro-benzoate anions are present in the asymmetric unit. All four anions are 'whole-mol-ecule' 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 octa-hedral 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 inter-molecular 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%).

SUBMITTER: Qadir AM

PROVIDER: S-EPMC6944094 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro-benzoate and tetra-methyl-ethylenedi-amine ligands.

Project description:The reaction of copper(II) sulfatepentahydrate with 2-nitro-benzoic acid and N,N,N',N'-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex bis-(2-nitro-benzoato-κO)(N,N,N',N'-tetra-methyl-ethylenedi-amine-κ2 N,N')copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitro-benzoate)2(tmeda)]. Each carboxyl-ate group of the 2-nitro-benzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitro-gen 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 inter-actions 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 inter-molecular contacts within the supra-molecular structure. The major inter-actions of the complex are O⋯H/H⋯O (44.9%), H⋯H (34%) and C⋯H (14.5%).

| S-EPMC8025849 | biostudies-literature

Di-aqua-bis-(ethyl-enedi-amine-?(2) N,N')copper(II) bis-(sulfamerazinate).

Project description:The asymmetric unit of the title compound, [Cu(C2H8N2)2(H2O)2](C11H11N4O2S)2, contains one sulfamerazinate anion in a general position and one half-cation that is located on a center of inversion. The Cu(II) cation shows a strong Jahn-Teller distortion. It is coordinated by four N atoms of two ethyl-enedi-amine ligands in the basal plane and two O atoms at much longer distances in the axial positions in a bipyramidal coordination. In the crystal, the building blocks are connected by N-H?N, O-H?N, N-H?O and O-H?O hydrogen bonding into a two-dimensional network parallel to (001).

| S-EPMC4051046 | biostudies-literature

Sodium bis-(ethyl-enedi-amine)-copper(II) tetra-cyanido-cuprate(I).

Project description:The title compound, Na[Cu(en)2][Cu(CN)4], where en represents ethyl-enedi-amine, NH2CH2CH2NH2, crystallizes as a salt with two distinct cations, Na(+) and [Cu(II)en2](2+), and discrete [Cu(I)(CN)4](3-) anions. The anion geometry is tetra-hedral, with angles at the copper atom ranging from 105.0?(1) to 115.4?(1)°. The Cu-C distances are in the range 1.976?(3) to 1.993?(3)?Å. The divalent copper atom is coordinated by four N atoms of the two bidentate en ligands in a slightly distorted square-planar geometry. In the crystal, each sodium ion inter-acts with cyanide N atoms of four different anions, with Na-N distances lying in the narrow range of 2.344?(3) to 2.367?(3)?Å, and an approximately tetra-hedral arrangement around the sodium ions. The inter-acting sodium ions and [Cu(I)(CN)4](3-) anions form a three-dimensional network with channels which contain the [Cu(en)2](2+) cations. One of the chelate rings in the cation shows partial disorder between two different conformations and the C atoms were refined with occupancies in the ratio 0.817?(15):0.183?(15).

| S-EPMC3684874 | biostudies-other

Tris(ethyl-enedi-amine)-cobalt(II) dichloride.

Project description:The title compound, [Co(II)(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethyl-enedi-amine solvent. The three chelate rings of the distorted octa-hedral [Co(C2H8N2)3](2+) complex cation adopt twisted conformations about their C-C bonds. The spread of cis-N-Co-N bond angles [80.17?(6)-98.10?(6)°] in the title compound is considerably greater than the equivalent data for [Co(III)(C2H8N2)3]Cl3 [Takamizawa et al. (2008 ?). Angew. Chem. Int. Ed. 47, 1689-1692]. In the crystal, the components are linked by numerous N-H?Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions.

| S-EPMC3684892 | biostudies-other

Crystal structure and Hirshfeld surface analysis of the ortho-rhom-bic polymorph of a ZnII complex with 3,5-di-nitro-benzoic acid and ethyl-enedi-amine.

Project description:During systematic investigations of the biological action enhancement of well known compounds, a new metal complex, namely, bis-(3,5-di-nitro-benzoato)(ethane-1,2-di-amine)zinc(II), [Zn(C7H3N2O6)2(C2H8N2)], was synthesized and the structure of its ortho-rhom-bic form has determined. The synthesis and crystal structure of the monoclinic polymorph has previously been reported [Ibragimov et al. (2020 ?). Rep. Uzb. Acad. Sci. 1, 45-50]. The zinc ion has a distorted tetra--hedral environment formed by two monodentate 3,5-di-nitro-benzoato anions and chelating ethyl-enedi-amine mol-ecule. In the crystal, the complex mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into a two-dimensional network parallel to the ac plane. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H?O/O?H (43.4%) and O?C/C?O (17.7%) inter-actions.

| S-EPMC7336800 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (succinato-?O)[N,N,N',N'-tetra-kis-(2-hy-droxy-eth-yl)ethyl-enedi-amine-?5 O,N,N',O',O'']nickel(II) tetra-hydrate.

Project description:In the title compound, [Ni(C10H24N2O4)(C4H4O4)]·4H2O, the NiII cation is octa-hedrally coordinated by one O atom of the succinate anion and three O atoms and two N atoms from an N,N,N',N'-tetra-kis-(2-hy-droxy-eth-yl)ethyl-enedi-amine mol-ecule. In the crystal, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds, forming a three-dimensional supra-molecular architecture. Hirshfeld surface analyses and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H?H (63.3%) and H?O/O?H (34.5%) inter-actions.

| S-EPMC6281127 | biostudies-literature

Crystal structures of tetra-methyl-ammonium (2,2'-bi-pyridine)-tetra-cyanidoferrate(III) trihydrate and poly[[(2,2'-bi-pyridine-?(2) N,N')di-?2-cyanido-dicyanido(?-ethyl-enedi-amine)(ethyl-enedi-amine-?(2) N,N')-cadmium(II)iron(II)] monohydrate].

Project description:The crystal structures of the building block tetra-methyl-ammonium (2,2'-bi-pyridine-?(2) N,N')tetra-cyanidoferrate(III) trihydrate, [N(CH3)4][Fe(CN)4(C10H8N2)]·3H2O, (I), and a new two-dimensional cyanide-bridged bimetallic coordination polymer, poly[[(2,2'-bi-pyridine-?(2) N,N')di-?2-cyanido-dicyanido(?-ethyl-enedi-amine-?(2) N:N')(ethyl-enedi-amine-?(2) N,N')cadmium(II)iron(II)] monohydrate], [CdFe(CN)4(C10H8N2)(C2H8N2)2]·H2O, (II), are reported. In the crystal of (I), pairs of [Fe(2,2'-bipy)(CN)4](-) units (2,2'-bipy is 2,2'-bi-pyri-dine) are linked together through ?-? stacking between the pyridyl rings of the 2,2'-bipy ligands to form a graphite-like structure parallel to the ab plane. The three independent water mol-ecules are hydrogen-bonded alternately with each other, forming a ladder chain structure with R 4 (4)(8) and R 6 (6)(12) graph-set ring motifs, while the disordered [N(CH3)4](+) cations lie above and below the water chains, and the packing is stabilized by weak C-H?O hydrogen bonds. The water chains are further linked with adjacent sheets into a three-dimensional network via O-H?O hydrogen bonds involving the lattice water mol-ecules and the N atoms of terminal cyanide groups of the [Fe(2,2'-bipy)(CN)4](-) building blocks, forming an R 4 (4)(12) ring motif. Compound (II) features a two-dimensional {[Fe(2,2'-bipy)(CN)4Cd(en)2]} n layer structure (en is ethyl-enedi-amine) extending parallel to (010) and constructed from {[Fe(2,2'-bipy)(CN)4Cd(en)]} n chains inter-linked by bridging en ligands at the Cd atoms. Classical O-H?N and N-H?O hydrogen bonds involving the lattice water mol-ecule and N atoms of terminal cyanide groups and the N-H groups of the en ligands are observed within the layers. The layers are further connected via ?-? stacking inter-actions between adjacent pyridine rings of the 2,2'-bipy ligands, completing a three-dimensional supra-molecular structure.

| S-EPMC4908514 | biostudies-literature

Redetermination of the crystal structure of catena-poly[[[bis-(ethyl-enedi-amine)-platinum(II)]-?-iodido-[bis-(ethyl-enedi-amine)-platinum(IV)]-?-iodido] tetra-kis-(octane-1-sulfonate) dihydrate].

Project description:The structure of the title compound, which represents a mixed-valence platinum(II,IV) complex, {[Pt(II)Pt(IV)I2(C2H8N2)4][CH3(CH2)7SO3]4·2H2O} n , has been redetermined in a different space group. In contrast to the previously reported determination in the space group P21 cn [Matsushita & Taira (1999 ?). Synth. Met. 102, 1787-1788], the current model was refined in the centrosymmetric space group Pmcn using the original diffraction data. The title compound has a linear chain structure composed of square-planar [Pt(en)2](2+) and elongated octa-hedral trans-[PtI2(en)2](2+) cations (en is ethyl-enedi-amine) stacked alternately, bridged by the I atoms, parallel to the c axis. Inorganic layers aligned parallel to the bc plane, composed of the Pt-complex columns, the -SO3 (-) part of the octane-1-sulfonate anion, and the water mol-ecule of crystallization, are stacked alternately with organic layers composed of the long-chain alkyl groups along the a axis. The Pt and I sites are located on the same mirror plane whereby the I site is equally disordered over two positions. The Pt and I atoms form a slight zigzag ?I-Pt(IV)-I?Pt(II)? chain, with Pt(IV)-I bond lengths of 2.6888?(17) and 2.7239?(17)?Å, Pt(II)?I contacts of 3.2065?(17) and 3.1732?(16)?Å, and Pt(IV)-I?Pt(II) angles of 178.3?(3) and 176.7?(2)°. The mixed-valence state of the Pt site is expressed by the structural parameter ? = (Pt(IV)-I)/(Pt(II)?I), with values of 0.839 and 0.858 for the two independent I atoms. In the crystal, N-H?O hydrogen bonds involving the cationic chains, the sulfonate groups and water mol-ecules of crystallization, stabilize the columnar structure.

| S-EPMC4647367 | biostudies-other

2-[Carbamo-thio-yl(2-hy-droxy-eth-yl)amino]-ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study.

Project description:The title di-substituted thio-urea, C12H16N2O3S, has the hy-droxy-lethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the Namine-C-C-O(hydroxyl, carbon-yl) torsion angles of 49.39?(13) and 59.09?(12)°, respectively; the dihedral angle between the almost planar CN2S core and the pendent benzene ring is 69.26?(4)°. In the crystal, supra-molecular layers propagating in the ac plane are formed via a combination of hydroxyl-O-H?S(thione), amine-N-H?O(hydroxyl, carbon-yl) hydrogen-bonds. The layers stack along the b axis with inter-digitation of the benzene rings allowing the formation of ?-? stacking [inter-centroid separation = 3.8722?(7)?Å] and parallel C=O?? inter-actions. A computational chemistry study shows the conventional hydrogen bonding in the crystal leads to significant electrostatic stabilization but dispersion terms are also apparent, notably through the inter-actions involving the benzene residue.

| S-EPMC7274010 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of di-μ-chlorido-bis[(acetonitrile-κN)chlorido(ethyl 5-methyl-1H-pyrazole-3-carboxylate-κ2N2,O)copper(II)]

Project description:The title compound, [Cu2Cl4(C5H10N2O2)2(CH3CN)2] or [Cu2(μ2-Cl)2(CH3—Pz-COOCH2CH3)2Cl2(CH3CN)2], was synthesized using an 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. 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.

| S-EPMC8587973 | biostudies-literature

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