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The asymmetric units of the title compounds, trans -di-aqua-(3-benzyl-1,3,5,8,12-penta-aza-cyclo-tetra-decane-κ 4  N  1 , N  5 , N  8 , N  12 )copper(II) isophthalate monohydrate, [Cu(C 16 H 29 N 5 )(H 2 O) 2 ](C 8 H 4 O 4 )·H 2 O, (I), and trans -di-aqua-[3-(pyridin-3-ylmeth-yl)-1,3,5,8,12-penta-aza-cyclo-tetra-decane-κ 4  N  1 , N  5 , N  8 , N  12 ]copper(II) iso-phthalate 0.9-hydrate, [Cu(C 15 H 28 N 6 )(H 2 O) 2 ](C 8 H 4 O 4 )·0.9H 2 O, (II) consist of one di-aqua macrocyclic cation, one di-carboxyl-ate anion and uncoordinated water mol-ecule(s). In each compound, the metal ion is coordinated by the four secondary N atoms of the macrocyclic ligand and the mutually trans O atoms of the water mol-ecules in a tetra-gonally distorted octa-hedral geometry. The average equatorial Cu-N bond lengths are significantly shorter than the average axial Cu-O bond lengths [2.020 (9) versus 2.495 (12) Å and 2.015 (4) versus 2.507 (7) Å for (I) and (II), respectively]. The coordinated macrocyclic ligand in the cations of both compounds adopts the most energetically favorable trans -III conformation. In the crystals, the complex cations and counter-anions are connected via hydrogen-bonding inter-actions between the N-H groups of the macrocycles and the O-H groups of coordinated water mol-ecules as the proton donors and the O atoms of the carboxyl-ate as the proton acceptors. Additionally, as a result of O-H⋯O hydrogen bonding with the coordinated and water mol-ecules of crystallization, the isophthalate dianions form layers lying parallel to the (01) and (100) planes in (I) and (II), respectively.

acta crystallographica. section e, crystallographic communications

Crystal structures oftrans-diaqua(3-R-1,3,5,8,12-pentaazacyclotetradecane)copper(II) isophthalate hydrates (R= benzyl or pyridin-3-ylmethyl)