Acta Crystallographica Section B

Structural Science

Volume 63, Part 1 (February 2007)

research papers

Acta Cryst. (2007). B63, 81-92 [ doi:10.1107/S0108768106041668 ]

Extended structures of polyiodide salts of transition metal macrocyclic complexes

A. J. Blake, W.-S. Li, V. Lippolis, S. Parsons and M. Schröder

Abstract: The structures of five polyiodide salts, [Co([9]aneS₃)₂]I₁₁ (1), [Ni([9]aneS₃)₂]I₆ (2), [Ni([9]aneS₃)₂]I₁₀ (3), [Pd([12]aneS₄)]I₆ (4) and [Pd([14]aneS₄)]I₁₀·MeCN (5), containing the template cations [Co([9]aneS₃)₂]³⁺, [Ni([9]aneS₃)₂]²⁺, [Pd([12]aneS₄)]²⁺ and [Pd([14]aneS₄)]²⁺ ([9]aneS₃ = 1,4,7-trithiacyclononane, [12]aneS₄ = 1,4,7,10-tetrathiacyclododecane, [14]aneS₄ = 1,4,8,11-tetrathiacyclotetradecane) exhibit a range of polyiodide and polyanionic framework structures. In (1) the charge on the Co^III cation is balanced by three I anions, which along with a neutral di-iodine molecule form I $_{11}^{3-}$ rings in an extended structure comprising undulating chains of alternating I $_{11}^{3-}$ rings and complex cations. In (2) the complex cation is linked to two tri-iodide anions by SI interactions into well separated sheets of cations and anions, while in (3), I anions are linked by II interactions into helices which are cross-linked by SI contacts to form sheets. Rather longer II contacts in (4) assemble I ions into 2 × 2 rods, which are linked into a three-dimensional network by SI contacts. In (5) the N atom of the acetonitrile solvent molecule forms an array of four weak C-HN hydrogen bonds to the macrocycle. The extended structure comprises corrugated zigzag chains of polyiodide rings formed by linked I units; the complex cations are attached to the polyiodide network by SI contacts, which link the chains to form layers.

Keywords: template effect; polyiodides; framework; self-assembly; helicity.


	Structure factor file (CIF format) (151.0 kbytes) [ doi:10.1107/S0108768106041668/gp50131sup2.hkl ] Contains datablock 1

	Structure factor file (CIF format) (88.7 kbytes) [ doi:10.1107/S0108768106041668/gp50132sup3.hkl ] Contains datablock 2

	Structure factor file (CIF format) (151.5 kbytes) [ doi:10.1107/S0108768106041668/gp50133sup4.hkl ] Contains datablock 3

	Structure factor file (CIF format) (143.7 kbytes) [ doi:10.1107/S0108768106041668/gp50134sup5.hkl ] Contains datablock 4

	Structure factor file (CIF format) (297.8 kbytes) [ doi:10.1107/S0108768106041668/gp50135sup6.hkl ] Contains datablock 5

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