Crystal structure of bromido-fac-tricarbon-yl[5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ(2) N,N']rhenium(I).

Kseniia Piletska,Alexander V. Shtemenko,Konstantin V. Domasevitch

doi:10.1107/s1600536814025604

Abstract

In the title compound, [ReBr(C13H10N4)(CO)3], the Re(I) atom has a distorted octa-hedral coordination environment. Two N atoms of the 5-phenyl-3-(pyridin-2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the bromide ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re(I) atom. Mutual N-H⋯Br hydrogen bonds arrange mol-ecules into centrosymmetric dimers. Additional stabilization within the crystal structure is provided by C-H⋯O and C-H⋯Br hydrogen bonds, as well as by slipped π-π stacking inter-actions [centroid-to-centroid distance = 3.785 (5) Å], defining a three-dimensional network.

Highlights

In the title compound, [ReBr(C13H10N4)(CO)3], the ReI atom has a distorted octahedral coordination environment
Two N atoms of the 5-phenyl-3-(pyridin2-yl)-1H-1,2,4-triazole ligand and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the bromide ligand in the axial positions
The three carbonyl ligands are arranged in a fac configuration around the ReI atom

Summary

Chemical context

The coordination chemistry of rhenium and technetium has been well studied over the last half century, in view of the potential applications of their 186/188Re and 99mTc isotopes in therapeutic and diagnostic agents in nuclear medicine (Volkert & Hoffman, 1999; Alberto et al, 1999). Metal carbonyls display intense infrared absorptions in the range 1800 to 2200 cm, which is the IR transparency window for biological media (Hildebrandt, 2010) In addition to their luminescent properties, the vibrational signature of fac[Re(CO)3(NN)] is appropriate for IR imaging (Policar et al., 2011; Clède et al, 2012). Orbitals, the corresponding [Re(CO)3(NN)] unit is luminescent (Wrighton & Morse, 1974) and this property has often been used in subcellular bio-imaging (Lo et al, 2012; Baggaley et al, 2012; Xiang et al, 2013; Coogan & Fernandez-Moreira, 2014) In this communication, we report the synthesis and crystal structure analysis of a novel ReI complex which contains the. Symmetry codes: (i) x þ 12; y þ 12; z; (ii) x þ 12; y þ 12; z; (iii) x þ 1; y; z þ 12

Structural commentary

Supramolecular features

Synthesis and crystallization