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Crystal structure of di-μ-chlorido-bis-[di-chlorido(l-histidinium-κO)cadmium(II)].

ABSTRACT: In the title compound, [Cd₂(C₆H₉N₃O₂)₂Cl₆], the coordination polyhedra around the Cd^II cations are distorted trigonal bipyramids. Two of the chloride ions (one axial and one equatorial) are bridging to the other metal atom, leading to a Cd⋯Cd separation of 3.9162 (4) Å. The O atom of the l-histidinium cation lies in an axial site. In the crystal, numerous N-H⋯Cl, N-H⋯O, C-H⋯O and C-H⋯Cl hydrogen bonds link the mol-ecules into a three-dimensional network. Theoretical calculations and spectroscopic data are available as supporting information.

SUBMITTER: Mohamedi N

PROVIDER: S-EPMC6658965 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and physicochemical characterization of bis-[4-(di-methyl-amino)-pyridinium] di-μ-chlorido-bis[di-chlorido-mercurate(II)].

Project description:The title mol-ecular salt, (C7H11N2)2[Hg2Cl6], crystallizes with two 4-(di-methyl-amino)-pyridinium cations (A and B) and two half hexa-chlorido-dimercurate(II) anions in the asymmetric unit. The organic cations exhibit essentially the same features with an almost planar pyridyl ring (r.m.s. deviations of 0.0028 and 0.0109 Å), which forms an inclined dihedral angle with the dimethyamino group [3.06 (1) and 1.61 (1)°, respectively]. The di-methyl-amino groups in the two cations are planar, and the C-N bond lengths are shorter than that in 4-(di-methyl-amino)-pyridine. In the crystal, mixed cation-anion layers lying parallel to the (010) plane are formed through N-H⋯Cl hydrogen bonds and adjacent layers are linked by C-H⋯Cl hydrogen bonds, forming a three-dimensional network. The analyses of the calculated Hirshfeld surfaces confirm the relevance of the above inter-molecular inter-actions, but also serve to further differentiate the weaker inter-molecular inter-actions formed by the organic cations and inorganic anions, such as π-π and Cl⋯Cl inter-actions. The powder XRD data confirms the phase purity of the crystalline sample. Furthermore, the vibrational absorption bands were identified by IR spectroscopy and the optical properties were studied by using optical UV-visible absorption spectroscopy.

| S-EPMC6829733 | biostudies-literature

Crystal structure of di-μ-isobutyrato-κ(4) O:O'-bis-[cis-di-chlorido-(dimethyl sulfoxide-κS)rhenium(III)].

Project description:The title compound, [Re2(C3H7COO)2Cl4{(CH3)2SO}2], comprises binuclear complex mol-ecules [Re-Re = 2.24502 (13) Å] involving cis-oriented double carboxyl-ate bridges, four equatorial chloride ions and two weakly bonded O atoms from dimethyl sulfoxide ligands in the axial positions at the Re(III) atoms. In the crystal, mol-ecules are linked into corrugated layers parallel to (101) by very weak C-H⋯Cl and C-H⋯O hydrogen-bonding inter-actions. C-H⋯Cl hydrogen bonding provides the links between layers to consolidate a three-dimensional framework.

| S-EPMC4647422 | biostudies-literature

Di-μ-chlorido-bis-[chlorido(1,10-phenanthroline-κN,N')zinc(II)].

Project description:In the crystal structure of the title complex, [Zn(2)Cl(4)(C(12)H(8)N(2))(2)], each of the two five-coordinated Zn(II) atoms displays a strongly distorted trigonal-bipyramidal geometry defined by two N atoms from the chelate ligand and by one terminal and two bridging chloride anions. The crystal structure is stabilized by C-H⋯Cl inter-actions. There is inter-molecular π-π stacking between adjacent phenanthroline ligands, with a centroid-centroid distance of 3.151 (3) Å.

| S-EPMC2977612 | biostudies-literature

Crystal structure of di-chlorido-bis-(methyl isonicotinate-κN)copper(II).

Project description:In the title compound, [CuCl2(C7H7NO2)2], the square-planar-coordinated Cu(II) ion lies on a centre of symmetry and is bonded to two monodentate methyl-isonicotinate ligands through their N atoms and by two chloride ligands. The mol-ecules pack in a herringbone pattern. Perpendicular to [100] there are weak inter-molecular C-H⋯Cl and C-H⋯O contacts. Along [100] there are infinite chains of edge-sharing octa-hedra linked through the chlorido ligands.

| S-EPMC4420097 | biostudies-literature

Isotypic one-dimensional coordination polymers: catena-poly[[di-chlorido-cadmium]-μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato-κ(2) N (5):N (6)] and catena-poly[[di-chlorido-mercury(II)]-μ-5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carboxyl-ato-κ(2) N (5):N (6)].

Project description:The isotypic title one-dimensional coordination polymers, [CdCl2(C18H14N4O4)] n , (I), and [HgCl2(C18H14N4O4)] n , (II), are, respectively, the cadmium(II) and mercury(II) complexes of the dimethyl ester of 5,6-bis-(pyridin-2-yl)pyrazine-2,3-di-carb-oxy-lic acid. In both compounds, the metal ions are located on a twofold rotation axis and a second such axis bis-ects the Car-Car bonds of the pyrazine ring. The metal ions are bridged by binding to the N atoms of the two pyridine rings and have an MN2Cl2 bisphenoidal coordination geometry. The metal-Npyrazine distances are much longer than the metal-Npyridine distances; the difference is 0.389 (2) Å for the Cd-N bonds but only 0.286 (5) Å for the Hg-N bond lengths. In the crystals of both compounds, the polymer chains are linked via pairs of C-H⋯Cl hydrogen bonds, forming corrugated slabs parallel to the ac plane.

| S-EPMC4971876 | biostudies-literature

Crystal structure of poly[bis-(μ-2-amino-4,5-di-cyano-imidazolato-κ(2) N (1):N (3))-trans-bis-(N,N'-di-methyl-formamide-κO)cadmium].

Project description:In the title structure, [Cd(C5H2N5)2(C3H7NO)2] n or [Cd(adci)2(DMF)2] n , the Cd(2+) ion is located on a twofold rotation axis and is six-coordinated in a CdN4O2 manner by four imidazole N atoms of four symmetry-related 2-amino-4,5-di-cyano-imidazolate (adci) anions in the equatorial plane and by two O atoms of symmetry-related N,N-di-methyl-formamide (DMF) ligands in axial positions. The adci(-) anions bridge adjacent Cd(2+) ions [shortest Cd⋯Cd separation = 6.733 (3) Å] into a layered coordination polymer extending parallel to (001). The primary amino group and the non-coordinating cyano groups of adci(-) anions are involved in hydrogen-bonding inter-actions with DMF ligands to stabilize the crystal structure.

| S-EPMC4555411 | biostudies-literature

Crystal structure of di-μ-chlorido-bis(chlorido-{N (1)-phenyl-N (4)-[(pyridin-2-yl-κN)methyl-idene]benzene-1,4-di-amine-κN (4)}mercury(II)).

Project description:The whole mol-ecule of the title complex, [Hg2Cl4(C18H15N3)2], is generated by inversion symmetry. It was synthesized from the pyridine-derived Schiff base N-phenyl-N'-[(pyridin-2-yl)methyl-idene]benzene-1,4-di-amine (PPMBD). The five-coordinated Hg(2+) ions have a distorted square-pyramidal environment defined by two N atoms, viz. the imine and the other pyridyl [Hg-N = 2.467 (6) and 2.310 (6) Å, respectively] belonging to the bidentate imino-pyridine ligand, and three Cl atoms [Hg-Cl = 2.407 (2), 2.447 (2) and 3.031 (2) Å]. The longest Hg-Cl bond is bridging about the inversion centre. In the ligand, the central ring and pyridine ring are oriented at a dihedral angle of 8.1 (4)°, while the planes of the pyridine ring and the terminal phenyl ring are oriented at a dihedral angle of 53.8 (4)°. In the crystal, mol-ecules are linked by N-H⋯Cl and C-H⋯Cl hydrogen bonds, forming sheets parallel to (001).

| S-EPMC4555402 | biostudies-literature

Crystal structure of di-chlorido-bis-(N,N'-di-methyl-thio-urea-κS)mercury(II).

Project description:The mol-ecular structure of the title compound, [HgCl2(C3H8N2S)2], has point group symmetry 2, with the twofold rotation axis passing through the Hg(II) atom. The latter is coordinated by two Cl atoms and two N,N'-di-methyl-thio-urea (Dmtu) ligands through their S atoms, defining a distorted tetra-hedral coordination sphere with bond angles in the range 102.47 (4)-118.32 (4)°. Intra- and inter-molecular hydrogen bonds of the type N-H⋯Cl with S(6) and R 2 (2)(12) ring motifs are present. The inter-molecular contacts make up polymeric chains extending parallel to [101].

| S-EPMC4555414 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of di-chlorido-(methanol-κ<i>O</i>)bis-(2-methyl-pyridine-κ<i>N</i>)copper(II).

Project description:In the title complex, [CuCl2(C6H7N)2(CH3OH)], the copper atom is five-coordinated by two nitro-gen atoms of 2-methyl-pyridine ligands, two chloro ligands and an oxygen atom of the methanol mol-ecule, being in a tetra-gonal-pyramidal environment with N and Cl atoms forming the basal plane. In the crystal, complex mol-ecules related by the twofold rotation axis are joined into dimeric units by pairs of O-H⋯Cl hydrogen bonds. These dimeric units are assembled through C-H⋯Cl inter-actions into layers parallel to (001).

| S-EPMC7643234 | biostudies-literature

catena-Poly[cadmium(II)-(μ-3-ammonio-3-phenyl-propanoato-κO:O')-di-μ-chlorido].

Project description:The title compound, [CdCl(2)(C(9)H(11)NO(2))](n), is a coordination polymer prepared by the hydro-thermal reaction of cadmium(II) chloride and 3-amino-3-phenyl-propanoic acid. Geometric parameters are in the usual ranges. The cadmium cation is octa-hedrally coordinated by four Cl atoms at equatorial sites and two O atoms from two ligands at the axial sites. The material is composed of one-dimensional extended polymeric chains in which two Cl atoms bridge Cd atoms. The crystal structure is stabilized by an intra-molecular N-H⋯O hydrogen bond.

| S-EPMC2961993 | biostudies-literature

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