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Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate.

ABSTRACT: The crystal structure of the hydrated title salt, 2C6H13N2 (+)·S2O3 (2-)·2H2O, contains a centrosymmetric cyclic motif of eight hydrogen-bonded mol-ecular subunits. Two DABCOH(+) cations (DABCO = 1,4-di-aza-bicyclo-[2.2.2]octa-ne) are linked to two water mol-ecules and two thio-sulfate anions via O-H?N and O-H?O hydrogen bonds, respectively. Two other water mol-ecules close the cyclic motif through O-H?O contacts to the first two water mol-ecules and to the two thio-sulfate anions. A second pair of DABCOH(+) cations is N-H?O hydrogen bonded to the two anions and is pendant to the ring. Adjacent cyclic motifs are bridged into a block-like arrangement extending along [100] through O-H?O inter-actions involving the second pair of water mol-ecules and neighbouring thio-sulfate anions.

SUBMITTER: Seck GA

PROVIDER: S-EPMC4778808 | biostudies-other | 2016 Mar

REPOSITORIES: biostudies-other

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Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate.

Seck Gorgui Awa GA Sene Aboubacary A Diop Libasse L Maris Thierry T

Acta crystallographica. Section E, Crystallographic communications 20160203 Pt 3

The crystal structure of the hydrated title salt, 2C6H13N2 (+)·S2O3 (2-)·2H2O, contains a centrosymmetric cyclic motif of eight hydrogen-bonded mol-ecular subunits. Two DABCOH(+) cations (DABCO = 1,4-di-aza-bicyclo-[2.2.2]octa-ne) are linked to two water mol-ecules and two thio-sulfate anions via O-H⋯N and O-H⋯O hydrogen bonds, respectively. Two other water mol-ecules close the cyclic motif through O-H⋯O contacts to the first two water mol-ecules and to the two thio-sulfate anions. A second pair ...[more]

PMID: 27006784

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Project description:In the structures of 1:1 and 1:2 adducts of phosphanetricarbo-nitrile (C3N3P) with 1,4-di-aza-bicyclo-[2.2.2]octane (C6H12N2), the 1:1 adduct crystallizes in the ortho-rhom-bic space group, Pbcm, with four formula units in the unit cell (Z' = 0.5). The P(CN)3 unit lies on a crystallographic mirror plane while the C6H12N2 unit lies on a crystallographic twofold axis passing through one of the C-C bonds. The P(CN)3 moiety has close to C 3v symmetry and is stabilized by forming adducts with two symmetry-related C6H12N2 units. The phospho-rus atom is in a five-coordinate environment. As a result of the symmetry, the two trans angles are equal so τ5 = 0.00 and thus the geometrical description could be considered to be square pyramidal. However, the electronic geometry is distorted octa-hedral with the lone pair on the phospho-rous occupying the sixth position. As would be expected from VSEPR considerations, the repulsion of the lone-pair electrons with the equatorial bonding electrons means that the trans angles for the latter are considerably reduced from 180° to 162.01 (4)°, so the best description of the overall geometry for phospho-rus is distorted square pyramidal. The 1:2 adduct crystallizes in the monoclinic space group, P21/m with two formula units in the asymmetric unit (i.e. Z' = 1/2). The P(CN)3 moiety lies on a mirror plane and one of the two C6H12N2 (dabco) mol-ecules also lies on a mirror plane. The symmetry of the P(CN)3 unit is close to C 3v. There are three P⋯N inter-actions and consequently the mol-ecular geometry of the phospho-rus atom is distorted octa-hedral. This must mean that the lone pair of electrons on the phospho-rus atom is not sterically active. For the 1:1 adduct, there are weak associations between the phospho-rus atom and one of the terminal nitro-gen atoms from the C≡ N moiety, forming chains in the a-axis direction. In addition there are weak C-H⋯N inter-actions between a terminal nitro-gen atoms from the C≡N moiety and the C6H12N2 mol-ecules, which form sheets perpendicular to the a axis.

Dataset Information

Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate.

Publications

Crystal structure of bis-(1,4-di-aza-bicyclo-[2.2.2]octan-1-ium) thio-sulfate dihydrate.

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