Crystal structure of cyclo-tris(μ-3,4,5,6-tetrafluoro-o-phenylene-κ2C1:C2)trimercury–tetracyanoethylene (1/1)

• Main Authors: Raúl Castañeda, Tatiana V. Timofeeva, Victor N. Khrustalev
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-11-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; trimeric perfluoro-o-phenylene mercury; tetracyanoethylene; complexation; X-ray diffraction; TGA
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015019350

The title compound, [Hg3(C6F4)3]·C6N4, contains one molecule of tetracyanoethylene B per one molecule of mercury macrocycle A, i.e., A•B, and crystallizes in the monoclinic space group C2/c. Macrocycle A and molecule B both occupy special positions on a twofold rotation axis and the inversion centre, respectively. The supramolecular unit [A•B] is built by the simultaneous coordination of one of the nitrile N atoms of B to the three mercury atoms of the macrocycle A. The Hg...N distances range from 2.990 (4) to 3.030 (4) Å and are very close to those observed in the related adducts of the macrocycle A with other nitrile derivatives. The molecule of B is almost perpendicular to the mean plane of the macrocycle A at the dihedral angle of 88.20 (5)°. The donor–acceptor Hg...N interactions do not affect the C[triple-bond]N bond lengths [1.136 (6) and 1.140 (6) Å]. The trans nitrile group of B coordinates to another macrocycle A, forming an infinite mixed-stack [A•B]∞ architecture toward [101]. The remaining N atoms of two nitrile groups of B are not engaged in any donor–acceptor interactions. In the crystal, the mixed stacks are held together by intermolecular C—F...C[triple-bond]N secondary interactions [2.846 (5)–2.925 (5) Å].