Crystal structure of poly-[aqua-(μ₇-benzene-1,3,5-tricarboxylato)-(μ₃-1,2,4-triazol-1-ido)dicobalt(II)], C₁₁H₇Co₂N₃O₇

Abstract

C11H7Co 2 N 3 O7, triclinic, P¯ (no. 2), a = 7.8744(6) Å, b = 9.2561(9) Å, c = 9.6688(9) Å, α = 65.775(9)°, β = 87.625(7)°, γ = 73.654(8)°, V = 614.48(11) Å 3 , Z = 2, Rgt(F) = 0.0537, CCDC no.: 1506236A representative part of the coordination polymer forming the crystal structure is shown in the gure (′ = x, 1 + y, z). Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. Source of materialA mixture of CoCl 2 ·2H 2 O (0.1 mmol, 0.024 g), 1,2,4 triazole (Htrz) (13.9 mg, 0.2 mmol), and benzene-1,3,5-tricarboxylic acid (H 3 btc) (21.0 mg, 0.1 mmol) was dissolved in 5 mL DMF and 2 mL EtOH. The mixture was then transferred into a 20 mL vial and heated to 80°C, and hold for 60 h. Then the reactant mixture was cooled at a rate of 10°C/min to lead to the formation of crystals in 36% yield based on Co(II) ion. Experimental detailsThe H atoms bonded to C were positioned geometrically and re ned using a riding model, with C-H = 0.93 Å with U iso (H) = 1.2 times Ueq(C). DiscussionThere is a general interest in 1,2,4-triazoles [1]. Structural analysis suggests that there are three crystallographically independent Co(II) ions, one deprotonated trz − ligand and one deprotonated btc 3− ligand in the asymmetric unit. Co1 (occupancy 1/2) is six-coordinated by four carboxylic O atoms from four di erent btc 3− ligands and two N atoms from two di erent trz − ligands, forming a octahedral coordination; Co2 is ve-connected with four carboxylic O atoms from four di erent btc 3− ligands and one N atom from one trz − ligand; Co3 (occupancy 1/2) is six-coordinated again