caa a22 4500 378883933 CHVBK 20180305123438.0 cr unu---uuuuu 161128e20041001xx s 000 0 eng 10.1524/zkri.219.10.652.50816 doi (NATIONALLICENCE)gruyter-10.1524/zkri.219.10.652.50816 Dichloro(cyclohexilidene-1-methylene)(phenyl)Te(IV). Looking for the theoretical treatment [Elektronische Daten] [Maurício Vega-Teijido, Julio Zukerman-Schpector, Oscar N. Ventura, Robinson L. Camillo, Ignez Caracelli, Rafael C. Guadagnin, Antonio L. Braga, Claudio C. Silveira] C13H16Cl2Te, Mr = 370.76, P21/a, a = 8.1833(8), b = 8.4163(8), c = 20.787(2) Å, β = 99.52(1)°, Z = 4, R1 = 0,0275. The primary coordination around the TeIV atom is consistent with a pseudo-trigonal bipyramidal bond configuration with two Cl atoms occupying axial positions while the C atoms and the lone pair of electrons occupy the equatorial positions. The TeIV atom is involved in an intermolecular secondary interaction resulting in the self assembly of zigzag-chains supramolecular array. In order to determine the theoretical basis set for the Te atom which leads to the best agreement with the experimental data, a large series of geometry optimizations were performed on dichloro dimethyl Te(IV), as a model compound, and the results compared with the mean distances and angles obtained from 45 X-ray structures. The Ahlrichs basis set plus the Hay & Wadt ECP was selected and used for a series of calculations performed on the title compound. © 2004 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Vega-Teijido Maurício aut Zukerman-Schpector Julio aut Ventura Oscar N. aut Camillo Robinson L. aut Caracelli Ignez aut Guadagnin Rafael C. aut Braga Antonio L. aut Silveira Claudio C. aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/10(2004-10-01), 652-658 2194-4946 219:10<652 2004 219 zkri https://doi.org/10.1524/zkri.219.10.652.50816 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.219.10.652.50816 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Vega-Teijido Maurício aut NATIONALLICENCE 700 1- Zukerman-Schpector Julio aut NATIONALLICENCE 700 1- Ventura Oscar N. aut NATIONALLICENCE 700 1- Camillo Robinson L. aut NATIONALLICENCE 700 1- Caracelli Ignez aut NATIONALLICENCE 700 1- Guadagnin Rafael C. aut NATIONALLICENCE 700 1- Braga Antonio L. aut NATIONALLICENCE 700 1- Silveira Claudio C. aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/10(2004-10-01), 652-658 2194-4946 219:10<652 2004 219 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter