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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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