The crystal structure of UO2Cl2(OH2)(MeCN)2·2MeCN

The crystal structure of UO2Cl2(OH2)(MeCN)2·2MeCN has been determined at 123 K. The crystal is orthorhombic, space group Pnma, witha=14.891(8),b=6.733(6),c=15.931(9) A, andDcalc=2.18 g cm−3 forZ=4. The finalR value for 951 unique observed [F0≥5σ(F0)] reflections is 0.064. The U atom is seven-coordinate, pentagonal bipyramidal. The two axial positions are occupied by the uranyl oxygen atoms. Within the equatorial plane lie two acetonitrile groups, two chlorine atoms and a water molecule, the latter positioned between the two chlorine atoms. All of the atoms except the uranyl oxygen atoms lie in crystallographic mirror planes. The water molecule is hydrogen bonded to the two uncoordinated solvent molecules. Several close contacts between the solvent methyl groups and chlorine atoms suggest weak C-H acidic interactions of the type C-H⋯Cl.