Abstract
The structure originally reported as poly[[μ7-l-cysteato(2−)]disodium], [Na2(C3H5NO5S)]n [Liu (2002). Acta Cryst. E67, m1346–m1347], has been redetermined with one of the sodium atoms replaced with a water molecule and an additional proton attached to the amine group, resulting in the revised formula [Na{CO2CH(CH2SO3)NH3}(H2O)]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.
Highlights
The structure originally reported as poly[[7-l-cysteato(2À)]disodium], [Na2(C3H5NO5S)]n [Liu (2002)
E67, m1346–m1347], has been redetermined with one of the sodium atoms replaced with a water molecule and an additional proton attached to the amine group, resulting in the revised formula [Na{CO2CH(CH2SO3)NH3}(H2O)]n
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/ MSC, 2002); method used to solve structure: coordinates taken from the previous refinement (Liu, 2011); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al, 2006); software used to prepare material for publication: publCIF (Westrip, 2010)
Summary
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) Tmin = 0.894, Tmax = 0.911. R[F 2 > 2(F 2)] = 0.038 wR(F 2) = 0.087 S = 1.10 1740 reflections 118 parameters 2 restraints. Key indicators: single-crystal X-ray study; T = 298 K; mean (C–C) = 0.003 A; R factor = 0.038; wR factor = 0.087; data-to-parameter ratio = 14.7. The structure originally reported as poly[[7-l-cysteato(2À)]disodium], [Na2(C3H5NO5S)]n [Liu (2002). 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. Related literature The original structure determination of this compound was reported by Liu (2011). The bond-valence methods are described in Brown (2002). Symmetry codes: (i) x À 1; y; z; (ii) x; Ày þ 32; z þ 12; (iii) Àx; y À 12; Àz þ 12
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