Barium(II)-2,4-dinitrophenolate-18-crown-6 at 183 K

Area of Science:

• Coordination Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Barium complexes with crown ethers are of interest for their structural diversity.
• 2,4-dinitrophenolate is a common ligand in coordination chemistry.
• 18-crown-6 is a well-known macrocyclic ligand that complexes alkali and alkaline earth metals.

Purpose of the Study:

• To synthesize and characterize the barium(II) complex with 2,4-dinitrophenolate and 18-crown-6.
• To investigate the temperature dependence of the crystal structure of the title compound.
• To elucidate the intermolecular interactions stabilizing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction at variable temperatures.
• Crystallographic analysis including space group determination and structure refinement.
• Analysis of intermolecular interactions (e.g., C-H...O hydrogen bonds).

Main Results:

• The title compound, [Ba(C6H3N2O5)2(C12H24O6)], was successfully synthesized and characterized.
• The crystal structure was determined to be in the P2(1)/n space group and located on a crystallographic inversion center.
• The monoclinic beta angle was found to increase with increasing temperature, indicating thermal expansion.
• Intermolecular C-H...O interactions were identified as key stabilizing forces in the crystal packing.

Conclusions:

• The barium(II) complex with 2,4-dinitrophenolate and 18-crown-6 exhibits temperature-dependent structural changes.
• The crystal structure is stabilized by a network of intermolecular C-H...O interactions.
• This study contributes to the understanding of metal-crown ether complexes and their solid-state properties.