Title of article :
fac-Triaqua(1,10-phenanthroline-κ2N,N′)(sulfato-κO)cobalt(II): crystal structure, Hirshfeld surface analysis and computational study
Author/Authors :
Setifi, Zouaoui Département de Technologie - Faculté de Technologie - Université 20 Août 1955-Skikda, Algeria , Kwong, Huey Chong Research Centre for Crystalline Materials - School of Science and Technology - Sunway University, Malaysia , Tiekink, Edward R. T. Research Centre for Crystalline Materials - School of Science and Technology - Sunway University, Malaysia , Maris, Thierry Department of Chemistry - Université de Montréal, Canada , Setifi, Fatima Département de Technologie - Faculté de Technologie - Université 20 Août 1955-Skikda, Algeria
Abstract :
The CoII atom in the title complex, [Co(SO4)(C12H8N2)(H2O)3] (or C12H14CoN2O7S), is octahedrally coordinated within a cis-N2O4 donor set defined by the chelating N-donors of the 1,10-phenanthroline ligand, sulfate-O and three aqua-O atoms, the latter occupying an octahedral face. In the crystal, supramolecular layers lying parallel to (110) are sustained by aqua-O—H⋯O(sulfate) hydrogen bonding. The layers stack along the c-axis direction with the closest directional interaction between them being a weak phenanthroline-C—H⋯O(sulfate) contact. There are four significant types of contact contributing to the calculated Hirshfeld surface: at 44.5%, the major contribution comes from O—H⋯O contacts followed by H⋯H (28.6%), H⋯C/C⋯H (19.5%) and C⋯C (5.7%) contacts. The dominance of the electrostatic potential force in the molecular packing is also evident in the calculated energy frameworks. The title complex is isostructural with its manganese, zinc and cadmium containing analogues and isomeric with its mer-triaqua analogue.
Keywords :
crystal structure , cobalt(II) , hydrogen bonding , Hirshfeld surface analysis
Journal title :
Acta Crystallographica Section E: Crystallographic Communications