caa a22 4500 463240448 CHVBK 20180405153311.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s10947-007-0051-7 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0051-7 Crystal structure of the 1:3 thiourea-hexachloroethane inclusion compound at 295 K [Elektronische Daten] [S. Solodovnikov, G. Chekhova, G. Romanenko, N. Podberezskaya, Z. Solodovnikova, D. Pinakov, A. Semenov] The crystal structure of the 1:3 thiourea-hexachloroethane inclusion compound at 295 K has been determined. The parameters of the rhombohedral Bravais cell (space group R3¯c) are a = 16.097(2) Å, c = 12.450(3) Å, V = 2793.6(8) Å3, d calc = 1.659 g/cm3, d exp = 1.661±0.005 g/cm3, Z = 6 for C5H12Cl6N6S3. The disordered guest molecules lie in the channels (parallel to the c axis) of the clathrate framework constructed from thiourea molecules linked by N-H...S hydrogen bonds. The mutual arrangement of the carbon and chlorine atoms is such that they define four orientations of the C-C bond relative to the channel of the host framework with nearly eclipsed conformations of hexachloroethane: one orientation along the triple bond axis (channel axis) and three equiprobable orientations at an angle of 74(2)° to the axis; for the coaxial orientation, there are two different configurations of the guest with slightly different geometries. The relative contributions of each of the five orientations were determined from the site occupancies of the guest atoms: 26.18 (coaxial orientations) and 3×19%. The resulting structure model is compared with the literature data about guest disordering in the structure of an adduct of the same composition determined at 233 K and with other similar structures. Springer Science+Business Media, Inc., 2007 inclusion compounds nationallicence clathrates nationallicence structure nationallicence disordering nationallicence Solodovnikov S. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Chekhova G. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Romanenko G. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Podberezskaya N. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Solodovnikova Z. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Pinakov D. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Semenov A. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Journal of Structural Chemistry Springer US 48/2(2007-03-01), 340-349 0022-4766 48:2<340 2007 48 10947 https://doi.org/10.1007/s10947-007-0051-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0051-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Solodovnikov S. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Chekhova G. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Romanenko G. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Podberezskaya N. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Solodovnikova Z. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Pinakov D. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Semenov A. A. V. Nikolaev Insitute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/2(2007-03-01), 340-349 0022-4766 48:2<340 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer