COMPARISON OF THE CRYSTAL-STRUCTURES OF TRIS HETEROCYCLIC LIGAND COMPLEXES OF RUTHENIUM(II)

The structures of [Ru(bpy)3](PF6), (bpy = 2,2'-bipyridine) and [Ru(bpm)3](PF6)2-CH3CN (bpm = 2,2'-bipyrimidine) have been determined by single-crystal X-ray diffraction. [Ru(bpy)3](PF6)2 crystallized in the hexagonal space group P3c1BAR with cell dimensions a = 10.760 (1) angstrom, b = 10.760 (i) angstrom, c = 16.391 (3) angstrom, alpha = beta = 90-degrees gamma = 120-degrees, Z = 2, and d(calcd) = 1.74 g cm-3. Of the 1411 unique reflections (Mo K-alpha, 1-degrees less-than-or-equal-to 2-theta less-than-or-equal-to 57-degrees), 1081 reflections with I > sigma-(I) were used in full-matrix least-squares refinement. Final residuals were R(F) = 0.044. [Ru(bPm)3](PF6)2.CH3CN crystallized in the triclinic space group P1BAR with cell dimensions a = 10.552 (2) angstrom, b = 11.635 (1) angstrom, c = 14.231 (2) angstrom, alpha = 74.47 (1)degrees, beta = 81.41 (1)degrees, gamma = 75.08 (1)degrees, Z = 2, and d(calc) = 1.852 g cm-3. Of the 4269 unique reflections (Mo K-alpha, 3.5-degrees less-than-or-equal-to 2-theta less-than-or-equal-to 45-degrees), 3941 reflections with /F/ > 4.0-sigma-(F) were used in full-matrix least-squares refinement. Final residuals were R(F) = 0.028. Ru-N bond distances in [Ru(bpy)3]2+ were 2.056 (2) angstrom and average 2,067 (4) angstrom in [Ru(bpm)3]2+. Other bond distances and angles lead to the conclusion that the structures of the [Ru(bPy)3]2+ and [Ru(bpm)3]2+ cations are basically the same.