Crystal Structure and Molecular Motion of Solid Carbon Disulfide

TLDR: The crystal structure of CS2 was determined at two temperatures from intensity data measured with a proportional counter and a modified Weissenberg apparatus as discussed by the authors, where the coefficients of thermal expansion were αa,αb,αc, αc,αa, αb, α c,α c, αα,ααα, αβ,αγ, αγ,αβα, βα,γα,βαβ, ββ,γβ,βγ,γγ, β,γ β, β β,β β,α α,α

Abstract: The crystal structure of CS2 was determined at two temperatures from intensity data measured with a proportional counter and a modified Weissenberg apparatus. The orthorhombic cell [(a) 6.3437(8), (b) 5.5244(4), (c) 8.9971(7), 143°K, Cmca, Z = 4] exhibited marked anisotropic thermal expansion, the coefficients of thermal expansion being αa = 630 × 10−6 °C−1, αb = 570 × 10−6 °C−1, αc = −630 × 10−6 °C−1. Positional and anisotropic thermal parameters were refined using upper‐angle data (sinθ / λ ≥ 0.35) and the x‐ray results were compared with data from spectroscopic sources on the molecular motion of CS2 in the solid. The unweighted reliability indices for the two refinements were 0.039 (148°K) and 0.056 (133°K). The carbon–sulfur bond length corrected for foreshortening due to libration was 1.560(3) A (133°K) and 1.559 A (148°K), in agreement with calculations of the length in the gas from spectral data (1.558 ± 0.0005) and electron diffraction (1.559 ± 0.002).