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Die Kristallstruktur von [BeCl 2 (15‐Krone‐5)]
Author(s) -
Neumüller Bernhard,
Dehnicke Kurt,
Puchta Ralph
Publication year - 2008
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200800145
Subject(s) - crystallography , crystal structure , chemistry , beryllium , chlorine atom , dichloromethane , triclinic crystal system , single crystal , organic chemistry , solvent , medicinal chemistry
Crystal Structure of [BeCl 2 (15‐Crown‐5)] Single crystals of [BeCl 2 (15‐crown‐5)] ( 1 ) were obtained from dichloromethane solutions of BeCl 2 in the presence of the equivalent amount of 15‐crown‐5 and characterized by IR spectroscopy and X‐ray diffraction. Space group P 2 1 / c , Z = 4, lattice dimensions at 100 K: a = 1036.2(1), b = 1071.1(1), c = 1360.1(1) pm, β = 109.86(1)°, R 1 = 0.0225. The structure determination shows no disorder, all hydrogen positions were refined isotropically. The results are in contrast to the previously reported crystal structure determination in the space group P 2 1 nb . The beryllium atom of 1 forms a BeO 2 C 2 five‐membered heterocycle with terminal chlorine atoms to give a distorted tetrahedral coordination with distances Be–O 166.5(2), 169.9(2) pm, and Be–Cl 195.8(2), 197.8(2) pm. The structural results are in good agreement with DFT calculations on B3LYP/6‐311+G** level.