Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 2 (February 2014)


computational materials discovery



sf3217 scheme

Acta Cryst. (2014). C70, 173-177    [ doi:10.1107/S2053229613034840 ]

Anion...[pi] inter­actions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands

A. S. Degtyarenko and K. V. Domasevitch

Abstract: In poly[[[mu]4-1,4-bis­(pyridazin-4-yl)benzene-1:2:3:4[kappa]4N1:N2:N1':N2']di-[mu]2-chlorido-dicopper(I)], [Cu2Cl2(C14H10N4)]n, (I), and its isomorphous bromide analogue, [Cu2Br2(C14H10N4)]n, (II), the organic ligand is situated across a centre of inversion. The CuI cations adopt a distorted tetra­hedral [CuN2X2] [X = Cl in (I) or Br in (II)] environment [Cu-N = 2.0183 (14)-2.0936 (14) Å; Cu-Cl = 2.2686 (6) and 2.4241 (5) Å; Cu-Br = 2.4002 (6) and 2.5284 (5) Å] and the primary coordination motif consists of cuprohalogenide chains accommodating [mu]-pyridazine groups. The organic ligands are tetra­dentate and link the inorganic chains into corrugated layers. Their packing is influenced by inter­layer anion...[pi] inter­actions [Cl...[pi] = 3.540 (2) Å and Br...[pi] = 3.593 (2) Å] with the electron-deficient pyridazine rings. This kind of inter­action precludes the characteristic slipped [pi]-[pi] stacking and close parallel alignment of the organic tectons; it may be involved as a structure-defining factor for coordination layers based upon lengthy polyaromatic linkers.

Formula: [Cu2Cl2(C14H10N4)] and [Cu2Br2(C14H10N4)]

Keywords: crystal structure; pyridazine ligands; coordination polymers; isomorphous compounds; anion...[pi] inter­actions.


hkldisplay filedownload file

Structure factor file (CIF format) (84.6 kbytes)
[ doi:10.1107/S2053229613034840/sf3217Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (88.6 kbytes)
[ doi:10.1107/S2053229613034840/sf3217IIsup3.hkl ]
Contains datablock II


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