Acta Crystallographica Section B

Structural Science

Volume 56, Part 1 (February 2000)

Acta Cryst. (2000). B56, 85-93 [doi:10.1107/S0108768199011544]

Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-terephthalic acid-water (1/1/4) and (1/1/6)

A. J. Lough, R. M. Gregson, G. Ferguson and C. Glidewell

Abstract: Co-crystallization of meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane, C₁₆H₃₆N₄, with terephthalic acid (1,4-benzenedicarboxylic acid), C₈H₆O₄, from ethanol yields the tetrahydrate (C₁₆H₃₆N₄).(C₈H₆O₄).(H₂O)₄ (1), meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-terephthalic acid-water (1/1/4), while similar co-crystallization from methanol yields the hexahydrate (C₁₆H₃₆N₄).(C₈H₆O₄).(H₂O)₆ (2), meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-terephthalic acid-water (1/1/6). Both compounds are salts, [C₁₆H₃₈N₄]²⁺.[C₈H₄O₄]^2-.4H₂O (1) and [C₁₆H₃₈N₄]²⁺.[C₈H₄O₄]^2-.6H₂O (2): in (2) both ionic components lie across centres of inversion and in both salts there are two protons held within the N₄ cavity of the cation. In the structure of (1), the cations and anions are linked into chains by means of paired N-HO hydrogen bonds, and the water molecules are linked into continuous chains by means of O-HO hydrogen bonds, in which each of the H atoms is independently disordered over two equally populated sites. The water chains link the ionic chains into a continuous three-dimensional framework by means of further O-HO hydrogen bonds. In (2) the cations and anions are linked by single N-HO hydrogen bonds, again into chains: at the same time the anions and the water molecules are linked by multiple O-HO hydrogen bonds into continuous two-dimensional nets, which are linked by the cations, by means of N-HO hydrogen bonds into a three-dimensional framework, entirely different from that in (1).

Online 1 February 2000


	Structure factor file (CIF format) (314.6 kbytes) Contains datablock 1

	Structure factor file (CIF format) (172.3 kbytes) Contains datablock 2

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