Crystal structure of tetraaqua-bis(3-(4H-1,2,4-triazol-4-yl)benzoato-κN)cobalt(II), C₁₈H₂₀CoN₆O₈

Abstract

CCDC no.: 1545092The two crystallographically independent cobalt(II) complexes forming the title crystal structure are shown in the figure. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters. Source of materialA mixture of Co(OAc) 2 ·4H 2 O (0.0249 g, 0.1 mmol), 3-(4H-1,2,4-triazole-4-yl)benzenecarboxylic acid (0.0378 g, 0.2 mmol), and H 2 O (10 mL) was sealed in a 25 mL Teflon-lined stainless steel vessel and heated at 120°C for 3 days. The reaction mixture was slowly cooled to room temperature at a rate of 5°C/h. The obtained pink block crystals were collected, washed with water, and dried in air. Experimental detailsThe title structure shows translational pseudosymmetry. The hydrogen atoms were assigned with isotropic displacement factors U iso (H) = 1.2 times Ueq(C, aromatic ring), and U iso (H) = 1.5 times Ueq (O, water). The final refinement by using geometrical restraints, with C-H = 0.93 Å (aromatic ring), and O-H = 0.86 Å (water).