Synthesis, Crystal Structure and Hirshfeld Surface Analysis of a New Coordination Polymer: Strontium Benzilate

Abstract

A novel coordination polymer was synthesized from strontium carbonate and benzylic acid in aqueous solution and is formulated as Sr[(C6H5)4(COCOO)2•2H2O]. This compound was characterized by FTIR spectroscopy and powder X-ray diffraction. The crystal structure was determined by single-crystal X-ray diffraction. The complex crystallizes in the monoclinic P21/n space group, with unit cell parameters a = 15.0224(9) Å, b = 7.5038(6) Å, c = 25.000(2) Å,  = 94.764(2)º, V = 2808.4 Å 3 , Z = 4. In the structure, the metallic ion is coordinated to eight oxygen atoms, six from benzilate molecules, and two from water molecules, forming a distorted tetragonal antiprism. One of the benzilates is coordinated to the metal in a monodentate fashion (carboxylate only), while the other benzilate molecule does it in the bidentate from carboxylate and hydroxide. Strontium ions form infinite zigzag chains along the 010 direction, which form a three-dimensional network via O-H•••O hydrogen-bond interactions between the coordinated water molecules and the O atoms of the carboxylate groups. The intermolecular interactions were analyzed using Hirshfeld surface analysis.

X-Ray Powder Diffraction Data for a New Pirazoline Compound

“…In this work, and as part of ongoing structural studies on active biologically molecules (Delgado et al, 2015;Delgado et al, 2016a;2016b;Delgado et al, 2017;Delgado et al, 2018a;2018b;Delgado et al, 2019a;2019b;2019c), a new N-acetylated pyrazoline was studied using PXRD technique. The X-ray powder diffraction data for 1-(3-(4-iodophenyl)-5-(3-methyl thio phen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one is reported.…”

“…The crystal structure of this compound was studied from single-crystal X-ray diffraction and crystallizes with monoclinic symmetry in the space group I2/a (Delgado et al, 2019c). The objective of this investigation is to obtain a good quality X-ray powder pattern, reliable values of dspacing and relative intensity of observed hkl reflections, of the mentioned pyrazoline.…”