Abstract
The 2-hydroxycyclohexane-1,3,5-triaminium (= H3 L 3+) cation of the title compound, 3C6H18N3O3+·8Cl−·HSO4 −·2H2O, exhibits a cyclohexane chair with three equatorial ammonium groups and one axial hydroxy group in an all-cis configuration. The hydrogen sulfate anion and two water molecules lie on or in proximity to a threefold axis and are disordered. The crystal structure features N—H⋯Cl and O—H⋯Cl hydrogen bonds. Three C 3-symmetric motifs can be identified in the structure: (i) Two chloride ions (on the C 3-axis) together with three H3 L 3+ cations constitute an [(H3 L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3 L 3+ cations, which are oriented directly towards the C 3-axis, generate a lipophilic void. The void is filled with the disordered water molecules and with the disordered part of the hydrogen sulfate ion. The hydrogen atoms of these disordered moieties were not located. (iii) Three H3 L 3+ cations together with one HSO4 − and three Cl− counter-ions form an [(HSO4)(H3 L)3Cl3]5+ cage. Looking along the C 3-axis, these three motifs are arranged in the order (cage 1)⋯(lipophilic void)⋯(cage 2). The crystal studied was found to be a racemic twin.
Highlights
The 2-hydroxycyclohexane-1,3,5-triaminium (= H3L3+) cation of the title compound, 3C6H18N3O3+8ClHSO42H2O, exhibits a cyclohexane chair with three equatorial ammonium groups and one axial hydroxy group in an all-cis configuration
Three C3-symmetric motifs can be identified in the structure: (i) Two chloride ions together with three H3L3+ cations constitute an [(H3L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3L3+ cations, which are oriented directly towards the C3-axis, generate a lipophilic void
The void is filled with the disordered water molecules and with the disordered part of the hydrogen sulfate ion
Summary
Key indicators: single-crystal X-ray study; T = 200 K; mean (C–C) = 0.004 Å; Hatom completeness 92%; disorder in main residue; R factor = 0.037; wR factor =. The hydrogen sulfate anion and two water molecules lie on or in proximity to a threefold axis and are disordered. The crystal structure features N—H Cl and O—H Cl hydrogen bonds. Three C3-symmetric motifs can be identified in the structure: (i) Two chloride ions (on the C3-axis) together with three H3L3+ cations constitute an [(H3L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3L3+ cations, which are oriented directly towards the C3-axis, generate a lipophilic void. The void is filled with the disordered water molecules and with the disordered part of the hydrogen sulfate ion. Looking along the C3-axis, these three motifs are arranged in the order (cage 1) (lipophilic void) (cage 2). The crystal studied was found to be a racemic twin
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