Crystal Structure of [{m,m-bis(ZnII-cyclen)}3(μ2-CO3)2(H2O)2](ClO4)8•nH2O

The crystal structure of [{m,m-bis(Zn-II-cyclen)}(3)(mu(2)-CO3)(2)(H2O)(2)](ClO4)(8)center dot nH(2)O, m,m-bis(Zn-II-cyclen) = 1(1),1(4),1(7),1(10),5(1),5(4),5(7),5(10)- octaaza-1,5(1,4)-dicyclododecana-3,7(1,3)-dibenzenacyclooctaphane dizinc(II) complex, was determined by the single-crystal X-ray diffraction method at 93.15 K. The titled complex crystallized in the monoclinic space group P2(1)/n and Z = 4 with a = 16.2677(1), b = 26.5722(2), c = 30.8348(2)angstrom, beta = 94.2040(10)degrees, and V = 13293.05(16)angstrom(3). The R-1 [I > 20 sigma(I)] and wR(2) (all data) values were 0.0682 and 0.2005, respectively, for all 24139 independent reflections. In the crystal structure, three m,m-bis(Zn-II-cyclen) units are linked via two mu(2)-carbonate ions and form a single strand chain. Crystal water is coordinated to each end of the chain. The respective Zn-II center forms a slightly distorted square pyramidal geometry. The hydrogen bond network among the cyclen rings, carbonate ions, crystal waters, and perchlorate ions connects m,m-bis(Zn-II-cyclen) units.

Automated summary

The crystal structure of [m,m-bis(Zn-II-cyclen)](3)(μ(2)-CO3)(2)(H2O)(2)](ClO4)(8)·nH2O was determined using single-crystal X-ray diffraction at 93.15 K. The complex forms a chain with two μ(2)-carbonate ions and coordinated water molecules at both ends. The crystal structure reveals a slightly distorted square pyramidal geometry around each Zn-II center.