The crystal structure of Pt(CH3CN)2Cl2 has been determined twice independently. The compound is the cis isomer. It crystallizes in the monoclinic P21/c space group, a = 6.660(3) [6.668(4)], b = 12.500(7) [12.519(8)], c = 10.277(6) [10.308(5)] Å, β = 105.42(4) [105.41(4)]°, V = 824.7(8) [829.6(9)] Å3. The structure was refined by full-matrix least-squares analysis to a conventional R factor of 0.054 [0.058] and Rw = 0.053 [0.057] for 1578 [1226] observed reflections. The coordination is square planar with bond lengths (Pt—N = 1.98(1), 1.98(1) [1.95(2), 1.99(2)] Å and Pt—Cl = 2.264(4), 2.263(3) [2.270(6), 2.277(5)] Å) slightly shorter than normal. The N—C bonds are 1.10(2), 1.11(2) [1. 11(3), 1.16(2)] Å. The C—CH3 bonds are shorter than normal single bonds (1.48(2), 1.45(2) [1.49(3), 1.45(3)] Å and the N—C—C framework is almost linear. Infrared (4000–100 cm−1) and Raman (4000–60 cm−1) spectra of the crystalline solid have been measured and assigned; the vibrational spectra confirm the cis structure. A rough molecular force constant analysis based on a cw-planar C2v. skeleton (ignoring H atoms) was carried out and aided in the vibrational assignments. The v(Pt—Cl) bands occur at 362 and 333 cm−1; the v(Pt—N) bands occur at 463 and 408 cm−1, and show strong coupling with the PtNC deformations.
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Rochon et al. (1984) studied this question.