Acta Crystallographica Section B

Structural Science

Volume 62, Part 2 (April 2006)

research papers

Acta Cryst. (2006). B62, 280-286 [ doi:10.1107/S0108768106001893 ]

Structure determination and phase transition behaviour of dimethyl sulfate

R. M. Ibberson, M. T. F. Telling and S. Parsons

Abstract: The crystal structures of phase I and phase II of dimethyl sulfate, (CH₃O)₂SO₂, have been determined using complementary high-resolution neutron powder and single-crystal X-ray diffraction techniques. Below its melting point of 241 K dimethyl sulfate crystallizes in an orthorhombic structure (I) in the space group Fdd2. On cooling below 175 K the crystal transforms to a monoclinic structure (II) in the space group I2/a. The molecule is located on a twofold axis (Z' = 1/2) in both structures. The phase transition is of first order with strong hysteresis. The phase transition results in changes to both the intra- and the intermolecular coordination environment.

Keywords: neutron powder diffraction; single-crystal X-ray diffraction; low-temperature crystallography; phase transitions; dimethyl sulfate.


	Structure factor file (CIF format) (79.0 kbytes) [ doi:10.1107/S0108768106001893/ws5036me2so4_180ksup3.hkl ] Contains datablock ME2SO4_180K

	Structure factor file (CIF format) (38.4 kbytes) [ doi:10.1107/S0108768106001893/ws5036me2so4_220ksup4.hkl ] Contains datablock me2so4_220K

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