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Bis[N-(2-hy-droxy-eth-yl)-N-iso-propyl-dithio-carbamato-κ(2) S,S'](piperazine-κN)cadmium: crystal structure and Hirshfeld surface analysis.

ABSTRACT: The title compound, [Cd(C6H12NOS2)2(C4H10N2)], features a distorted square-pyramidal coordination geometry about the central Cd(II) atom. The di-thio-carbamate ligands are chelating, forming similar Cd-S bond lengths and define the approximate basal plane. One of the N atoms of the piperazine mol-ecule, which adopts a chair conformation, occupies the apical site. In the crystal, supra-molecular layers propagating in the ac plane are formed via hy-droxy-O-H⋯O(hy-droxy), hy-droxy-O-H⋯N(terminal-piperazine) and coordinated-piperazine-N-H⋯O(hy-droxy) hydrogen bonds; the layers also feature methine-C-H⋯S inter-actions and S⋯S [3.3714 (10) Å] short contacts. The layers stack along the b-axis direction with very weak terminal-piperazine-N-H⋯O(hy-droxy) inter-actions between them. An evaluation of the Hirshfeld surfaces confirms the importance of inter-molecular inter-actions involving oxygen and sulfur atoms.

SUBMITTER: Safbri SA

PROVIDER: S-EPMC4770960 | biostudies-literature |

REPOSITORIES: biostudies-literature

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[μ2-trans-1,2-Bis-(pyridin-4-yl)ethene-κ(2) N:N']bis-{[1,2-bis-(pyridin-4-yl)ethene-κN]bis-[N-(2-hydroxy-eth-yl)-N-iso-propyl-dithio-carbamato-κ(2) S,S']cadmium} aceto-nitrile tetra-solvate: crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the title compound, [Cd2(C12H10N2)3(C6H12NOS2)4]·4C2H3N, comprises a Cd(II) atom, two di-thio-carbamate (dtc) anions, one and a half trans-1,2-dipyridin-4-yl-ethyl-ene (bpe) mol-ecules and two aceto-nitrile solvent mol-ecules. The full binuclear complex is generated by the application of a centre of inversion. The dtc ligands are chelating, one bpe mol-ecule coordinates in a monodentate mode while the other is bidentate bridging. The resulting cis-N2S4 coordination geometry is based on an octa-hedron. Supra-molecular layers, sustained by hy-droxy-O-H⋯O(hy-droxy) and hy-droxy-O-H⋯N(bpe) hydrogen bonding, inter-penetrate to form a three-dimensional architecture; voids in this arrangement are occupied by the aceto-nitrile solvent mol-ecules. Additional inter-molecular inter-actions falling within the specified framework have been analysed by Hirshfeld surface analysis, including π-π inter-actions.

| S-EPMC4971847 | biostudies-literature

Bis[N-(2-hy-droxy-eth-yl)-N-propyl-dithio-carbamato-κS,S']bis-(4-{[(pyridin-4-yl-methyl-idene)hydrazinyl-idene]meth-yl}pyridine-κN)cadmium.

Project description:The complete mol-ecule of the title compound, [Cd(C(6)H(12)NOS(2))(2)(C(12)H(10)N(4))(2)], is generated by crystallographic inversion symmetry. The distorted octa-hedral trans-N(2)S(4) donor set for the Cd(2+) ion is defined by two symmetrically S,S'-chelating dithio-carbamate anions and two pyridine N atoms derived from two monodentate 4-pyridine-aldazine (or 4-{[(pyridin-4-yl-methyl-idene)hydrazinyl-idene}meth-yl]pyridine) mol-ecules [dihedral angle between the aromatic rings = 17.33 (8)°]. In the crystal, mol-ecules are connected into a supra-molecular chain via O-H⋯N hydrogen bonds involving the 4-pyridine-aldazine N atoms not involved in coordination to cadmium. Weak C-H⋯O and C-H⋯N links consolidate the packing.

| S-EPMC3052135 | biostudies-literature

Crystal structures of (2,2'-bipyridyl-κ(2) N,N')bis-[N,N-bis-(2-hydroxy-eth-yl)di-thio-carbamato-κ(2) S,S']zinc dihydrate and (2,2'-bipyridyl-κ(2) N,N')bis-[N-(2-hydroxy-eth-yl)-N-iso-propyl-dithio-carbamato-κ(2) S,S']zinc.

Project description:The common feature of the title compounds, [Zn(C5H10NO2S2)2(C10H8N2)]·2H2O, (I), and [Zn(C6H12NOS2)2(C10H8N2)], (II), is the location of the Zn(II) atoms on a twofold rotation axis. Further, each Zn(II) atom is chelated by two symmetry-equivalent and symmetrically coordinating di-thio-carbamate ligands and a 2,2'-bi-pyridine ligand. The resulting N2S4 coordination geometry is based on a highly distorted octa-hedron in each case. In the mol-ecular packing of (I), supra-molecular ladders mediated by O-H⋯O hydrogen bonding are found whereby the uprights are defined by {⋯HO(water)⋯HO(hy-droxy)⋯} n chains parallel to the a axis and with the rungs defined by 'Zn[S2CN(CH2CH2)2]2'. The water mol-ecules connect the ladders into a supra-molecular layer parallel to the ab plane via water-O-H⋯S and pyridyl-C-H⋯O(water) inter-actions, with the connections between layers being of the type pyridyl-C-H⋯S. In (II), supra-molecular layers parallel to the ab plane are sustained by hy-droxy-O-H⋯S hydrogen bonds with connections between layers being of the type pyridyl-C-H⋯S.

| S-EPMC4770968 | biostudies-literature

Bis(N-sec-butyl-N-n-propyl-dithio-carbamato-κS,S')(1,10-phenanthroline-κN,N')zinc(II).

Project description:Two independent but very similar mol-ecules comprise the asymmetric unit of the title compound, [Zn(C(8)H(16)NS(2))(2)(C(12)H(8)N(2))]. The N(2)S(4) donor set about Zn is defined by two symmetrically chelating dithio-carbamate ligands and a 1,10-phenanthroline ligand. Distortions from the ideal octa-hedral coordination geometry arise from the restricted bite angles of the ligands. The main feature of the crystal packing is the formation of tetra-meric supra-molecular aggregates mediated by C-H⋯S inter-actions. Disorder was found in each of the sec-butyl groups. This was resolved over two positions in each case with the major components of the disorder having site occupancies in the range 0.551 (6)-0.725 (5).

| S-EPMC3008025 | biostudies-literature

(N,N-Diiso-propyl-dithio-carbamato)tri-phenyl-tin(IV): crystal structure, Hirshfeld surface analysis and computational study.

Project description:The crystal and mol-ecular structures of the title triorganotin di-thio-carbamate, [Sn(C6H5)3(C7H14NS2)], are described. The mol-ecular geometry about the metal atom is highly distorted being based on a C3S tetra-hedron as the di-thio-carbamate ligand is asymmetrically chelating to the tin centre. The close approach of the second thione-S atom [Sn?S = 2.9264?(4)?Å] is largely responsible for the distortion. The mol-ecular packing is almost devoid of directional inter-actions with only weak phenyl-C-H?C(phen-yl) inter-actions, leading to centrosymmetric dimeric aggregates, being noted. An analysis of the calculated Hirshfeld surface points to the significance of H?H contacts, which contribute 66.6% of all contacts to the surface, with C?H/H?C [26.8%] and S?H/H?H [6.6%] contacts making up the balance.

| S-EPMC6775739 | biostudies-literature

Bis(N-isobutyl-N-propyl-dithio-carbamato-?S,S')zinc(II).

Project description:In the title compound, [Zn(C(8)H(16)NS(2))(2)], the Zn(II) atom is chelated by two S,S'-bidentate dithio-carbamate ions in a very distorted tetra-hedral geometry. The alkyl chains of the ligands are equally disordered over two sets of sites.

| S-EPMC2979964 | biostudies-literature

Bis[?-O-isopropyl (4-eth-oxy-phen-yl)dithio-phospho-nato-?(2) S:S']bis-{[O-iso-propyl (4-eth-oxy-phen-yl)dithio-phos-phonato-?(2) S,S']mercury(II)}.

Project description:The title compound, [Hg2(C11H16O2PS2)4], is a dinuclear complex with a distorted tetra-hedral geometry around each Hg(II) atom. Although the two Hg(II) atoms are surrounded by the same ligand, two different coordination modes are observed: one is chelating and the other bridging. The Hg-S bonds form two distinct pairs of long and short bonds. One pair includes both chelating and bridging Hg-S bonds with approximately equal bond lengths of 2.4042?(8) and 2.3997?(7)?Å, respectively. The other pair is significantly longer at 2.9361?(9) and 2.8105?(8)?Å, respectively. This pattern forms a center of inversion through the mol-ecule with an equal and opposite effect occurring at the other Hg(II) atom. The S-Hg-S angles vary widely from 76.26?(2) to 154.65?(3)°, indicative of a distorted tetra-hedral arrangement of the S atoms around the Hg(II) atom. The P-S bond lengths are 1.9681?(10) and 2.0519?(11)°, clearly indicating partial double-bond character in the former. The mol-ecule contains an inversion center situated between the two Hg(II) atoms.

| S-EPMC3588744 | biostudies-literature

(N-sec-Butyl-N-n-propyl-dithio-carbamato-κS,S')triphenyl-tin(IV).

Project description:The Sn atom in the title compound, [Sn(C(6)H(5))(3)(C(8)H(16)NS(2))], is penta-coordinated by two S atoms, derived from an asymmetrically coordinating dithio-carbamate ligand, and three ipso-C atoms. The coordination geometry is inter-mediate between square-pyramidal and trigonal-bipyramidal, with a leaning towards the latter. The presence of close intra-molecular C-H⋯S contacts preclude the S atoms from forming significant inter-molecular inter-actions. Rather, mol-ecules are consolid-ated in the crystal structure by C-H⋯π inter-actions.

| S-EPMC3007978 | biostudies-literature

Bis(N,N-di-ethyl-dithio-carbamato-?2S,S')(3-hy-droxy-pyridine-?N)zinc and bis-[N-(2-hy-droxy-eth-yl)-N-methyldithio-carbamato-?2S,S'](3-hy-droxy-pyridine-?N)zinc: crystal structures and Hirshfeld surface analysis.

Project description:The common feature of the mol-ecular structures of the title compounds, [Zn(C5H10NS2)2(C5H5NO)], (I), and [Zn(C4H8NOS2)2(C5H5NO)], (II), are NS4 donor sets derived from N-bound hy-droxy-pyridyl ligands and asymmetrically chelating di-thio-carbamate ligands. The resulting coordination geometries are highly distorted, being inter-mediate between square pyramidal and trigonal bipyramidal for both independent mol-ecules comprising the asymmetric unit of (I), and significantly closer towards square pyramidal in (II). The key feature of the mol-ecular packing in (I) is the formation of centrosymmetric, dimeric aggregates sustained by pairs of hy-droxy-O-H?S(di-thio-carbamate) hydrogen bonds. The aggregates are connected into a three-dimensional architecture by methyl-ene-C-H?O(hy-droxy) and methyl-C-H??(chelate) inter-actions. With greater hydrogen-bonding potential, supra-molecular chains along the c axis are formed in the crystal of (II), sustained by hy-droxy-O-H?O(hy-droxy) hydrogen bonds, with ethyl-hydroxy and pyridyl-hydroxy groups as the donors, along with ethyl-hydroxy-O-H?S(di-thio-carbamate) hydrogen bonds. Chains are connected into layers in the ac plane by methyl-ene-C-H??(chelate) inter-actions and these stack along the b axis, with no directional inter-actions between them. An analysis of the Hirshfeld surfaces clearly distinguished the independent mol-ecules of (I) and reveals the importance of the C-H??(chelate) inter-actions in the packing of both (I) and (II).

| S-EPMC5137590 | biostudies-other

(2,2'-Bipyridine-κN,N')bis-(N-ethyl-N-methyl-dithio-carbamato-κS,S')zinc(II).

Project description:The complete mol-ecule of the title compound, [Zn(C(4)H(8)NS(2))(2)(C(10)H(8)N(2))], is generated by crystallographic twofold symmetry, with the Zn atom lying on the rotation axis; the axis also bis-ects the central C-C bond of the 2,2'-bipyridine mol-ecule. The metal atom is chelated by two S,S'-bidentate dithio-carbamate anions and the N,N'-bidentate heterocycle, resulting in a distorted cis-ZnN(2)S(4) octa-hedral geometry. The methyl and ethyl groups of the anion are statistically disordered.

| S-EPMC2979959 | biostudies-literature

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