caa a22 4500 378883887 CHVBK 20180305123438.0 cr unu---uuuuu 161128e20041001xx s 000 0 eng 10.1524/zkri.219.10.669.50821 doi (NATIONALLICENCE)gruyter-10.1524/zkri.219.10.669.50821 In-situ pressure crystallization and X-ray diffraction study of 1,1,2,2-tetrachloroethane at 0.5 GPa [Elektronische Daten] [Maciej Bujak, Andrzej Katrusiak] 1,1,2,2-Tetrachloroethane, C2H2Cl4 (denoted TCE, m.p. 230 K) has been in-situ pressure crystallized in a Merrill-Bassett diamond-anvil cell, and its structure has been determined at 0.5 GPa and 295 K from the single-crystal X-ray diffraction data. TCE crystallizes in the monoclinic space group P21/c with the molecules located at the inversion centers. The molecules are in the s-trans conformation, while they assume the gauche conformation in the crystal obtained by cooling. This implies that a phase transition may exist between the low-temperature and high-pressure phases of TCE. In the high-pressure phase the HC-CH moiety of the C2H2Cl4 molecule is disordered in two sites, one related to the other by the non-crystallographic mirror plane approximately through the four Cl atoms of one molecule. The refined occupancy factors for the disordered sites are 0.77 and 0.23. The role played by the Cl Cl intermolecular interactions for the disorder, and the phase transition between TCE phases built of s-trans (high-pressure) and gauche (low-temperature) molecules have been discussed. © 2004 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Bujak Maciej aut Katrusiak Andrzej aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/10(2004-10-01), 669-674 2194-4946 219:10<669 2004 219 zkri https://doi.org/10.1524/zkri.219.10.669.50821 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.219.10.669.50821 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bujak Maciej aut NATIONALLICENCE 700 1- Katrusiak Andrzej aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/10(2004-10-01), 669-674 2194-4946 219:10<669 2004 219 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter