Abstract
The asymmetric unit of the title barium coordination polymer, [Ba(C6H2N3O7)2(C2H6OS)] n , consists of a barium cation (site symmetry m) and a dimethyl sulfoxide (DMSO) ligand (point group symmetry m) and a 2,4,6-tri-nitro-phenolate anion located in general positions. The S atom and the methyl group of DMSO are disordered over two sets of sites. The DMSO ligand bridges a pair of BaII atoms resulting in a chain extending parallel to the a axis. The unique 2,4,6-tri-nitro-phenolate anion also bridges a pair of BaII ions via the phenolic oxygen atom, with each BaII being additionally bonded to an oxygen atom of an adjacent nitro group. The μ 2-monoatomic bridging binding mode of both types of ligands results in the formation of an infinite chain of face-sharing {BaO10} polyhedra flanked by the remaining parts of the 2,4,6-tri-nitro-phenolato and DMSO ligands. In the one-dimensional coordination polymer, parallel chains are inter-linked with the aid of C-H⋯O hydrogen bonds.
Highlights
The asymmetric unit of the title barium coordination polymer, [Ba(C6H2N3O7)2(C2H6OS)]n, consists of a barium cation and a dimethyl sulfoxide (DMSO) ligand and a 2,4,6-trinitrophenolate anion located in general positions
The unique 2,4,6-trinitrophenolate anion bridges a pair of BaII ions via the phenolic oxygen atom, with each BaII being bonded to an oxygen atom of an adjacent nitro group
The asymmetric unit of (1) consists of a barium(II) cation and the S and O atom of a dimethyl sulfoxide (DMSO) ligand located on a mirror plane
Summary
As part of an ongoing research program, we were investigating the synthetic and structural aspects of bivalent metal salts of picric acid ( known as 2,4,6-trinitrophenol) containing zwitterionic glycine ligands (Srinivasan et al, 2019). The central BaII atom exhibits ten-coordination and is bonded to eight oxygen atoms of four symmetry-related picrate anions and two oxygen atoms of two DMSO ligands resulting in a distorted {BaO10} polyhedron (Fig. 2). The deviation of the {BaO10} coordination polyhedron from a regular shape can be evidenced by the Ba—O bond lengths which range from 2.725 (2) to 2.970 (3) Aand the O—Ba—O bond angles which vary between 57.15 (12) and 151.94 (9). Both DMSO and picrate ligands exhibit an 2-monoatomic bridging binding mode resulting in chains extending parallel to the a axis with an identical BaÁ Á ÁBa separation of 4.1933 (2) A (Fig. 3). In the crystal structure of (1), the phenolate atom O1 makes a short Ba—O1 bond of 2.730 (2) Aand is further linked to a symmetry-related Baii [symmetry code: (ii) x À 1, y, z] atom
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