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The crystal and molecular structures of  1 , [Cu(en) 2 (mtpo) 2 ], C 16 H 26 CuN 12 O 2 , and  2 , [Cu(dach) 2 (OH 2 ) 2 ](mpto) 2 , C 24 H 42 CuN 12 O 4 , (where Hmpto is 4,7-dihydro-5-methyl-7-oxo-[1,2,4]triazolo-[1,5-a]-pyrimidine, en is 1,2-ethylenediamine and dach is  cis -1,2-diaminocyclohexane) have been determined at room temperature. The blue crystals of  1  are triclinic, space group  P [unk] with unit cell dimensions  a  = 8.507(2) Å,  b  = 9.544(1) Å,  c  = 6.976(1) Å,  α  = 110.16(1)°,  β  = 103.65(2)°,  γ  = 81.24(1)°,  Z  = 1 and  D  x  = 1.554 Mg m −3  and the purple crystals of  2  are monoclinic, space group  C 2/ c  with unit cell dimensions  a  = 16.531(5) Å,  b  = 12.691(7) Å,  c  = 15.153(6) Å,  β  = 112.64(2)°,  Z  = 4 and  D  x  = 1.418 Mg m −3 . The structures were solved by direct methods and refined by a full-matrix least-squares procedure on  F  to final  R  = 0.034 using 1994 reflections for  1  and  R  = 0.038 using 1849 reflections for  2 . In the structure of centrosymmetric  1 , two mpto anions form Cu…N(3) distances of 2.629(3) Å above and below an essentially square planar CuN 4  geometry. By contrast, in centrosymmetric  2 , the weak Cu…mpto contacts are replaced by weak Cu…OH 2  contacts such that the anions do not associate with the copper center. The study demonstrates two new coordination modes for mtpo. The respective structures are stabilised by extensive intra- and intermolecular hydrogen bonding contacts.

zeitschrift für kristallographie - crystalline materials

Coordination of 4,7-dihydro-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]-pyrimidine (Hmpto) to copper(II): Crystal structures of [Cu(en) 2 (mtpo) 2 ] and [Cu(dach) 2 (OH 2 ) 2 ](mpto) 2 ; en is 1,2-ethylenediamine and dach is  cis -1,2-diaminocyclohexane