(Ph4P)(2)[Be-3(mu-OH)(3)(H2O)(6)]Cl-5: Crystal Structure and DFT Calculations

Bis(tetraphenylphosphonium)-tris(mu-hydroxo)hexaaquatriberylliumpentachloride, (Ph4P)(2)[Be-3(mu-OH)(3)(H2O)(6)]Cl-5 (1), was surprisingly obtained by reaction of (Ph4P)N-3 center dot n H2O with BeCl2 in dichloromethane suspension and subsequent crystallization from acetonitrile to give single crystals of composition 1.5.25CH(3)CN. According to the crystal structure determination space group P (1) over bar Z = 2, lattice dimensions at 100 K: a 1354.8(2), b 1708.7(2), c = 1753.2(2) pm, alpha = 1 14.28(1)degrees, beta = 94.80(1)degrees, gamma = 104.51 (1)degrees, R-1 = 0.0586] the [Be-3(mu-OH)(3)(H2O)(6)](3+) cations form six-membered Be3O3 rings with boat conformation and distorted tetrahedrally coordinated beryllium atoms with the terminally coordinated H2O molecules. The structure ist characterized by a complicated three dimensional hydrogen-bridging network including O-H center dot center dot center dot O, O-H center dot center dot center dot Cl, and O-H center dot center dot center dot NCCH3 contacts. DFT calculations result in nearly planar [Be-3(OH)(3)] six-membered ring conformations.