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A redetermination of the structure of poly[[?(4)-(R)-2-ammonio-3-sulfonato-propano-ato]aqua-sodium], originally reported as poly[[?(7)-l-cysteato(2-)]disodium].

ABSTRACT: The structure originally reported as poly[[?(7)-l-cysteato(2-)]disodium], [Na(2)(C(3)H(5)NO(5)S)](n) [Liu (2002). Acta Cryst. E67, m1346-m1347], has been redetermined with one of the sodium atoms replaced with a water mol-ecule and an additional proton attached to the amine group, resulting in the revised formula [Na{CO(2)CH(CH(2)SO(3))NH(3)}(H(2)O)](n). The agreement index, wR, has been reduced from 0.159 to 0.087 and the global instability index from 0.56 vu (valence units) to the acceptable value of 0.11 vu.

SUBMITTER: Brown ID

PROVIDER: S-EPMC3354763 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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A redetermination of the structure of poly[[μ(4)-(R)-2-ammonio-3-sulfonato-propano-ato]aqua-sodium], originally reported as poly[[μ(7)-l-cysteato(2-)]disodium].

Brown I David ID

Acta crystallographica. Section E, Structure reports online 20120310 Pt 4

The structure originally reported as poly[[μ(7)-l-cysteato(2-)]disodium], [Na(2)(C(3)H(5)NO(5)S)](n) [Liu (2002). Acta Cryst. E67, m1346-m1347], has been redetermined with one of the sodium atoms replaced with a water mol-ecule and an additional proton attached to the amine group, resulting in the revised formula [Na{CO(2)CH(CH(2)SO(3))NH(3)}(H(2)O)](n). The agreement index, wR, has been reduced from 0.159 to 0.087 and the global instability index from 0.56 vu (valence units) to the acceptable v ...[more]

PMID: 22606082

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Project description:The crystal structures of catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')calcium] 2-methyl-propano-ate dihydrate], {[Ca(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (I), catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')strontium] 2-methyl-propano-ate dihydrate], {[Sr(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (II), and catena-poly[[μ-aqua-di-aqua-(μ3-2-methyl-propano-ato-κ4 O:O,O':O')(calcium/strontium)] 2-methyl-propano-ate dihydrate], {[(Ca,Sr)(C4H7O2)(H2O)3](C4H7O2)·2H2O} n , (III), are related. (III) can be considered as an Sr-containing solid solution of (I), with Ca2+ and Sr2+ occupationally disordered in the ratio 0.7936 (16):0.2064 (16). (I)/(III) and (II) are homeotypic with different space groups of Pbca and Cmce, respectively. All the title crystal structures are composed of hydro-philic sheets containing the cations, carboxyl-ate groups as well as water mol-ecules. The hydro-phobic layers, which consist of 2-methyl-propano-ate chains, surround the hydro-philic sheets from both sides, thus forming a sandwich-like structure extending parallel to (001). The cohesion forces within these sheets are the cation-oxygen bonds and O-H⋯O hydrogen bonds of moderate strength. Stacking of these sandwiches along [001] is consolidated by van der Waals forces. The structures contain columns defined by the cation-oxygen inter-actions in which just one symmetry-independent 2-methyl-propano-ate anion is included, together with three water mol-ecules. These mol-ecules participate in an irregular coordination polyhedron composed of eight O atoms around the cation. Additional water mol-ecules as well as the second 2-methyl-propano-ate anion are not part of the coordination sphere. These mol-ecules are connected to the above-mentioned columns by O-H⋯O hydrogen bonds of moderate strength. In (II), the Sr2+ cation, two of the coordinating water mol-ecules and both anions are situated on a mirror plane with a concomitant positional disorder of the 2-methyl-propyl groups; the non-coordinating water mol-ecule also shows positional disorder of its hydrogen atom.

Dataset Information

A redetermination of the structure of poly[[?(4)-(R)-2-ammonio-3-sulfonato-propano-ato]aqua-sodium], originally reported as poly[[?(7)-l-cysteato(2-)]disodium].

Publications

A redetermination of the structure of poly[[μ(4)-(R)-2-ammonio-3-sulfonato-propano-ato]aqua-sodium], originally reported as poly[[μ(7)-l-cysteato(2-)]disodium].

Similar Datasets

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