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Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-?N⁷)cobalt(II).

ABSTRACT: The title complex, [Co(C₇H₇N₄O₂)₂(H₂O)₄], comprises mononuclear mol-ecules consisting of a Co^II ion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water mol-ecules. The Co^II atom lies on an inversion centre and has a slightly distorted octa-hedral coordination environment, with two N atoms of two trans-oriented theophylline ligands and the O atoms of four water mol-ecules. An intra-molecular hydrogen bond stabilizes this conformation. A three-dimensional supra-molecular network structure is formed by inter-molecular O-H?O and O-H?N hydrogen bonds.

SUBMITTER: El Hamdani H

PROVIDER: S-EPMC5588566 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II).

El Hamdani Hicham H El Amane Mohammed M Duhayon Carine C

Acta crystallographica. Section E, Crystallographic communications 20170804 Pt 9

The title complex, [Co(C7H7N4O2)2(H2O)4], comprises mononuclear mol-ecules consisting of a CoII ion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water mol-ecules. The CoII atom lies on an inversion centre and has a slightly distorted octa-hedral coordination environment, with two N atoms of two trans-oriented theophyl ...[more]

PMID: 28932460

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Project description:The structure of the title compound, [CoCl2(C19H27N7S2)(H2O)], at 173 K has monoclinic (C2/c) symmetry. We report here the synthesis, single-crystal structure, electrospray mass spectrum and NMR spectroscopy of a new six-coordinate cobalt(II) pincer complex. The pincer ligand, in this complex, which is novel, coordinates via three nitro-gen atoms (two triazole and one pyridine). The ligand is ambidentate and can coordinate via three nitro-gen atoms or two sulfur and one nitro-gen atoms. The cobalt(II) metal center has pseudo-octa-hedral geometry and based on the single-crystal structure, the pincer ligand coordinates in a meridional fashion with the metal and adjacent six-membered ring ligands all in a similar plane and forming two slightly distorted boat configurations. The other two coordinated monodentate ligands are one water mol-ecule and two chloride ions with four cobalt(II) complexes in the unit cell. The asymmetric unit of the complex is comprised of half the pyridine ring and water mol-ecule with the CoII atom at the center of the pincer situated about a twofold axis. The Co-N, Co-O, and Co-Cl bond lengths are consistent with single bonds. In the crystal, the complex forms a three-centre bifurcated weak hydrogen-bonding inter-action with a chlorine ion, forming one inter-molecular inter-action with the pincer group and a water mol-ecule and a second intra-molecular inter-action with a C-H group within the pincer group. Crystal packing is also highlighted with C 2 2(6)>a<a infinite chains forming along [001] supported by R 2 2(8)>a>a ring motifs, forming a three-dimensional supra-molecular network structure. While some stacking of the pyridine rings in the unit cell is observed, there are no relevant π-π inter-actions in the crystal packing. The 1H and 13C{1H} NMR spectra of the complex are consistent with a plane of symmetry being present. The electrospray mass spectrum, which was collected in positive ion mode, showed the loss of one water mol-ecule and one chloride ligand from the complex. In the future, we plan to screen this cobalt(II) complex for electrocatalysis reactivity.

Dataset Information

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-?N⁷)cobalt(II).

Publications

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-κ<i>N</i><sup>7</sup>)cobalt(II).

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Dataset Information

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-?N7)cobalt(II).

Publications

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-κ<i>N</i><sup>7</sup>)cobalt(II).

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-?N⁷)cobalt(II).