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About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs.

ABSTRACT: Two new trigonal and tetra-gonal polymorphs of the title compound, iodido-tris-(tetra-hydro-furan-?O)lithium, are presented, which both include the isolated ion pair Li(THF)3 (+)·I(-). One Li-I ion contact and three tetra-hydro-furan (THF) mol-ecules complete the tetra-hedral coordination of the lithium cation. The three-dimensional arrangement in the two polymorphs differs notably. In the trigonal structure, the ion pair is located on a threefold rotation axis of space group P-3 and only one THF mol-ecule is present in the asymmetric unit. In the crystal, strands of ion pairs parallel to [001] are observed with an eclipsed conformation of the THF mol-ecules relative to the Li?I axis of two adjacent ion pairs. In contrast, the tetra-gonal polymorph shows a much larger unit cell in which all atoms are located on general positions of the space group I41 cd. The resulting three-dimensional arrangement shows helical chains of ion pairs parallel to [001]. Apart from van der Waals contacts, no remarkable inter-molecular forces are present between the isolated ion pairs in both structures.

SUBMITTER: Gartner S

PROVIDER: S-EPMC4257418 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs.

Gärtner Stefanie S Gärtner Tobias T Gschwind Ruth-Maria RM Korber Nikolaus N

Acta crystallographica. Section E, Structure reports online 20141121 Pt 12

Two new trigonal and tetra-gonal polymorphs of the title compound, iodido-tris-(tetra-hydro-furan-κO)lithium, are presented, which both include the isolated ion pair Li(THF)3 (+)·I(-). One Li-I ion contact and three tetra-hydro-furan (THF) mol-ecules complete the tetra-hedral coordination of the lithium cation. The three-dimensional arrangement in the two polymorphs differs notably. In the trigonal structure, the ion pair is located on a threefold rotation axis of space group P-3 and only one TH ...[more]

PMID: 25552991

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Project description:Two polymorphs of the title tetra-kis-substituted pyrazine carb-oxy-lic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetra-yltetra-kis-(methyl-ene))tetra-kis-(sulfanedi-yl]}tetra-propionic acid, C20H28N2O8S4, (H4L1), have been obtained, H4L1_A and H4L1_B. Each structure crystallized with half a mol-ecule in the asymmetric unit of a triclinic P unit cell. The whole mol-ecules are generated by inversion symmetry, with the pyrazine rings being located about inversion centers. The crystals of H4L1_B were of poor quality, but the X-ray diffraction analysis does show the change in conformation of the -CH2-S-CH2-CH2- side chains compared to those in polymorph H4L1_A. In the crystal of H4L1_A, mol-ecules are linked by two pairs of O-H⋯O hydrogen bonds, enclosing R 2 2(8) ring motifs forming layers parallel to plane (100), which are linked by C-H⋯O hydrogen bonds to form a supra-molecular framework. In the crystal of H4L1_B, mol-ecules are also linked by two pairs of O-H⋯O hydrogen bonds enclosing R 2 2(8) ring motifs, however here, chains are formed propagating in the [001] direction and stacking up the a-axis. Reaction of H4L1 with Hg(NO3)2 in the presence of a potassium acetate buffer did not produce the expected binuclear complex, instead crystals of a potassium-organic framework were obtained, poly[(μ-3-{[(3,5,6-tris-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazin-2-yl)meth-yl]sulfan-yl}propano-ato)potassium], [K(C20H27N2O8S4)] n (KH3L1). The organic mono-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. A carb-oxy H atom is disordered by symmetry and the charge is compensated for by a potassium ion. A similar reaction with Zn(NO3)2 resulted in the formation of crystals of a dipotassium-organic framework, poly[(μ-3,3'-{[(3,6-bis-{[(2-carb-oxy-eth-yl)sulfan-yl]meth-yl}pyrazine-2,5-di-yl)bis(methyl-ene)]bis-(sulfanedi-yl)}dipropionato)dipotassium], [K2(C20H26N2O8S4)] n (K2H2L1). Here, the organic di-anion possesses inversion symmetry with the pyrazine ring being located about an inversion center. Two symmetry-related acid groups are deprotonated and the charges are compensated for by two potassium ions.

Dataset Information

About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs.

Publications

About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs.

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