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The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline).

ABSTRACT: The whole mol-ecule of the cadmium(II) complex, di-iodido-{N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline)-?3 N 2,N 1,N 6}cadmium(II), [CdI2(C36H40N6)], (I), of the ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline) (L), is generated by a twofold rotation symmetry; the twofold axis bis-ects the cadmium atom and the nitro-gen atoms of the pyrazine ring. The ligand coordinates in a mono-tridentate manner and the cadmium atom has a fivefold CdN3I2 coordination environment with a distorted shape. In the zinc(II) complex, dichlorido{N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline)-?3 N 2,N 1,N 6}zinc(II) di-chloro-methane 0.6-solvate, [ZnCl2(C36H40N6)]·0.6CH2Cl2, (II), ligand L also coordinates in a mono-tridentate manner and the zinc atom has a fivefold ZnN3Cl2 coordination environment with a distorted shape. It crystallized as a partial di-chloro-methane solvate. In the crystal of I, the complex mol-ecules are linked by weak C-H?I contacts, forming ribbons propagating along [100]. In the crystal of II, the complex mol-ecules are linked by a series of C-H?? inter-actions, forming layers lying parallel to the (11) plane. In the crystals of both compounds there are metal-halide??(pyrazine) contacts present. The Hirshfeld analyses confirm the importance of the C-H?halide contacts in the crystal packing of both compounds.

SUBMITTER: Tesouro Vallina A

PROVIDER: S-EPMC7057360 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline).

Tesouro Vallina Ana A Stoeckli-Evans Helen H

Acta crystallographica. Section E, Crystallographic communications 20200218 Pt 3

The whole mol-ecule of the cadmium(II) complex, di-iodido-{N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline)-κ3 N 2,N 1,N 6}cadmium(II), [CdI2(C36H40N6)], (I), of the ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline) (L< ...[more]

PMID: 32148885

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Project description:Two polymorphs of the title tetra-kis-substituted pyrazine carb-oxy-lic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene))tetra-kis-(sulfanedi-yl]}tetra-propionic acid, C20H28N2O8S4, (H4L1), have been obtained, H4L1_A and H4L1_B. Each structure crystallized with half a mol-ecule in the asymmetric unit of a triclinic P unit cell. The whole mol-ecules are generated by inversion symmetry, with the pyrazine rings being located about inversion centers. The crystals of H4L1_B were of poor quality, but the X-ray diffraction analysis does show the change in conformation of the -CH2-S-CH2-CH2- side chains compared to those in polymorph H4L1_A. In the crystal of H4L1_A, mol-ecules are linked by two pairs of O-H⋯O hydrogen bonds, enclosing R 2 2(8) ring motifs forming layers parallel to plane (100), which are linked by C-H⋯O hydrogen bonds to form a supra-molecular framework. In the crystal of H4L1_B, mol-ecules are also linked by two pairs of O-H⋯O hydrogen bonds enclosing R 2 2(8) ring motifs, however here, chains are formed propagating in the [001] direction and stacking up the a-axis. Reaction of H4L1 with Hg(NO3)2 in the presence of a potassium acetate buffer did not produce the expected binuclear complex, instead crystals of a potassium-organic framework were obtained, poly[(μ-3-{[(3,5,6-tris-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazin-2-yl)meth-yl]sulfan-yl}propano-ato)potassium], [K(C20H27N2O8S4)] n (KH3L1). The organic mono-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. A carb-oxy H atom is disordered by symmetry and the charge is compensated for by a potassium ion. A similar reaction with Zn(NO3)2 resulted in the formation of crystals of a dipotassium-organic framework, poly[(μ-3,3'-{[(3,6-bis-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazine-2,5-di-yl)bis(methyl-ene)]bis-(sulfanedi-yl)}dipropionato)dipotassium], [K2(C20H26N2O8S4)] n (K2H2L1). Here, the organic di-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. Two symmetry-related acid groups are deprotonated and the charges are compensated for by two potassium ions.

Dataset Information

The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand N,N',N'',N'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(N-methyl-aniline).

Publications

The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene)]tetra-kis-(<i>N</i>-methyl-aniline).

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