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The title compound, Na+·C3H6ClO4S-·0.5H2O, was synthesized from sodium hydrogen sulfite and 2-(chloro­meth­yl)oxirane in aqueous solution. The Na+ ion is coordinated by six O atoms in a distorted octa­hedral manner.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054924/sg2100sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054924/sg2100Isup2.hkl
Contains datablock I

CCDC reference: 638524

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.040
  • wR factor = 0.105
  • Data-to-parameter ratio = 17.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.17 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.90 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 O5 -NA1 -O1 -S1 73.50 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 O1 -NA1 -O5 -NA1 -92.30 0.60 1.555 1.555 1.555 2.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.50 Ratio
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C3 H7 Cl1 Na1 O4.5 S1 Atom count from _chemical_formula_moiety:C3 H7 Cl1 Na2 O4.5 S1 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).

Sodium 2-chloro-2-hydroxyethanesulfonate hemihydrate top
Crystal data top
Na+·C3H6ClNaO4S·0.5H2OF(000) = 840
Mr = 205.59Dx = 1.728 Mg m3
Monoclinic, C2/cMelting point: 533K K
Hall symbol: -C2ycMo Kα radiation, λ = 0.71073 Å
a = 28.523 (6) ÅCell parameters from 2428 reflections
b = 5.2756 (11) Åθ = 1.9–27.9°
c = 10.722 (2) ŵ = 0.77 mm1
β = 101.67 (3)°T = 293 K
V = 1580.1 (6) Å3Block, colorless
Z = 80.26 × 0.20 × 0.18 mm
Data collection top
Rigaku Saturn
diffractometer
1860 independent reflections
Radiation source: Rotating anode1583 reflections with I > 2/s(I)
Confocal monochromatorRint = 0.036
Detector resolution: 7.31 pixels mm-1θmax = 27.9°, θmin = 2.9°
ω scansh = 3737
Absorption correction: multi-scan
(Jacobson, 1998)
k = 66
Tmin = 0.737, Tmax = 0.873l = 1413
8844 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.105 w = 1/[σ2(Fo2) + (0.0564P)2 + 1.454P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
1860 reflectionsΔρmax = 0.64 e Å3
105 parametersΔρmin = 0.72 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0057 (17)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na10.04324 (3)0.38452 (14)0.13147 (7)0.0268 (2)
Cl10.21619 (3)0.3365 (2)0.35278 (8)0.0888 (4)
S10.073971 (16)0.11717 (8)0.05974 (4)0.02227 (18)
O10.07721 (6)0.1347 (3)0.00417 (15)0.0354 (4)
O20.07025 (6)0.1040 (3)0.19796 (13)0.0352 (4)
O30.03640 (5)0.2725 (3)0.02573 (13)0.0315 (4)
O40.11063 (5)0.3325 (3)0.21177 (14)0.0327 (4)
C10.12932 (7)0.2699 (4)0.00120 (19)0.0299 (4)
H1A0.15370.20040.04030.036*
H1B0.12620.44910.01910.036*
C20.14554 (7)0.2386 (4)0.14615 (19)0.0327 (5)
H20.15160.05910.16680.039*
C30.19114 (9)0.3884 (7)0.1884 (3)0.0589 (8)
H3A0.18440.56750.17430.071*
H3B0.21420.33900.13770.071*
O50.00000.6449 (4)0.25000.0387 (5)
H40.0982 (11)0.205 (6)0.250 (3)0.055 (8)*
H5A0.0190 (18)0.742 (10)0.297 (5)0.15 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0319 (4)0.0260 (4)0.0233 (4)0.0014 (3)0.0073 (3)0.0004 (3)
Cl10.0482 (4)0.1541 (10)0.0530 (5)0.0246 (5)0.0162 (3)0.0250 (5)
S10.0288 (3)0.0188 (3)0.0198 (3)0.00104 (16)0.00645 (17)0.00043 (16)
O10.0494 (9)0.0217 (8)0.0383 (9)0.0000 (6)0.0160 (7)0.0066 (6)
O20.0534 (9)0.0332 (9)0.0189 (7)0.0041 (7)0.0070 (6)0.0014 (6)
O30.0278 (7)0.0327 (8)0.0335 (8)0.0052 (6)0.0051 (6)0.0078 (6)
O40.0335 (8)0.0372 (9)0.0281 (8)0.0022 (6)0.0083 (6)0.0016 (6)
C10.0274 (9)0.0333 (11)0.0306 (11)0.0022 (8)0.0099 (8)0.0002 (8)
C20.0293 (10)0.0362 (12)0.0321 (11)0.0060 (9)0.0048 (8)0.0007 (9)
C30.0315 (12)0.092 (2)0.0496 (15)0.0087 (13)0.0005 (11)0.0109 (15)
O50.0435 (13)0.0259 (11)0.0516 (15)0.0000.0209 (11)0.000
Geometric parameters (Å, º) top
Na1—O12.3152 (17)O3—Na1ii2.3986 (17)
Na1—O2i2.3575 (17)O3—Na1vii2.4536 (16)
Na1—O52.3785 (15)O4—C21.420 (2)
Na1—O3ii2.3986 (17)O4—Na1vii2.4486 (18)
Na1—O4iii2.4486 (18)O4—H40.90 (3)
Na1—O3iii2.4536 (16)C1—C21.538 (3)
Na1—Na1iv3.5642 (19)C1—H1A0.9700
Na1—Na1v3.8834 (18)C1—H1B0.9700
Cl1—C31.784 (3)C2—C31.511 (3)
S1—O11.4518 (15)C2—H20.9800
S1—O31.4528 (14)C3—H3A0.9700
S1—O21.4659 (15)C3—H3B0.9700
S1—C11.775 (2)O5—Na1v2.3785 (15)
O2—Na1vi2.3575 (17)O5—H5A0.84 (5)
O1—Na1—O2i91.00 (6)O3—S1—C1107.33 (9)
O1—Na1—O5172.96 (5)O2—S1—C1105.71 (10)
O2i—Na1—O594.10 (6)S1—O1—Na1141.16 (10)
O1—Na1—O3ii92.26 (6)S1—O2—Na1vi134.43 (9)
O2i—Na1—O3ii109.98 (6)S1—O3—Na1ii134.14 (9)
O5—Na1—O3ii81.43 (5)S1—O3—Na1vii128.91 (8)
O1—Na1—O4iii99.75 (6)Na1ii—O3—Na1vii94.53 (6)
O2i—Na1—O4iii89.98 (6)C2—O4—Na1vii128.16 (12)
O5—Na1—O4iii85.13 (6)C2—O4—H4110 (2)
O3ii—Na1—O4iii156.57 (6)Na1vii—O4—H4105.3 (19)
O1—Na1—O3iii88.48 (6)C2—C1—S1112.75 (14)
O2i—Na1—O3iii164.55 (6)C2—C1—H1A109.0
O5—Na1—O3iii87.90 (6)S1—C1—H1A109.0
O3ii—Na1—O3iii85.47 (6)C2—C1—H1B109.0
O4iii—Na1—O3iii74.91 (6)S1—C1—H1B109.0
O1—Na1—Na1iv90.48 (5)H1A—C1—H1B107.8
O2i—Na1—Na1iv153.32 (6)O4—C2—C3108.45 (19)
O5—Na1—Na1iv82.79 (3)O4—C2—C1111.44 (16)
O3ii—Na1—Na1iv43.33 (4)C3—C2—C1108.18 (19)
O4iii—Na1—Na1iv115.99 (5)O4—C2—H2109.6
O3iii—Na1—Na1iv42.13 (4)C3—C2—H2109.6
O1—Na1—Na1v144.40 (4)C1—C2—H2109.6
O2i—Na1—Na1v69.11 (4)C2—C3—Cl1111.4 (2)
O5—Na1—Na1v35.28 (5)C2—C3—H3A109.3
O3ii—Na1—Na1v69.09 (5)Cl1—C3—H3A109.3
O4iii—Na1—Na1v109.10 (5)C2—C3—H3B109.3
O3iii—Na1—Na1v118.48 (4)Cl1—C3—H3B109.3
Na1iv—Na1—Na1v95.06 (4)H3A—C3—H3B108.0
O1—S1—O3113.72 (9)Na1v—O5—Na1109.45 (10)
O1—S1—O2110.93 (9)Na1v—O5—H5A112 (4)
O3—S1—O2111.98 (9)Na1—O5—H5A109 (4)
O1—S1—C1106.64 (10)
O3—S1—O1—Na12.66 (18)O2—S1—O3—Na1vii131.04 (11)
O2—S1—O1—Na1129.93 (15)C1—S1—O3—Na1vii15.46 (14)
C1—S1—O1—Na1115.43 (15)O1—S1—C1—C246.82 (17)
O2i—Na1—O1—S162.86 (16)O3—S1—C1—C275.40 (17)
O5—Na1—O1—S173.5 (6)O2—S1—C1—C2164.94 (14)
O3ii—Na1—O1—S147.19 (16)Na1vii—O4—C2—C3102.2 (2)
O4iii—Na1—O1—S1153.01 (15)Na1vii—O4—C2—C116.7 (2)
O3iii—Na1—O1—S1132.59 (16)S1—C1—C2—O457.5 (2)
Na1iv—Na1—O1—S190.50 (16)S1—C1—C2—C3176.61 (17)
Na1v—Na1—O1—S18.9 (2)O4—C2—C3—Cl165.2 (2)
O1—S1—O2—Na1vi159.96 (12)C1—C2—C3—Cl1173.78 (17)
O3—S1—O2—Na1vi31.73 (16)O1—Na1—O5—Na1v92.3 (6)
C1—S1—O2—Na1vi84.83 (15)O2i—Na1—O5—Na1v43.93 (4)
O1—S1—O3—Na1ii100.08 (13)O3ii—Na1—O5—Na1v65.68 (4)
O2—S1—O3—Na1ii26.65 (16)O4iii—Na1—O5—Na1v133.57 (5)
C1—S1—O3—Na1ii142.22 (12)O3iii—Na1—O5—Na1v151.41 (4)
O1—S1—O3—Na1vii102.23 (12)Na1iv—Na1—O5—Na1v109.43 (3)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y, z; (iii) x, y1, z; (iv) x, y1, z; (v) x, y, z+1/2; (vi) x, y, z1/2; (vii) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O1viii0.84 (5)2.51 (4)3.286 (2)155 (5)
O5—H5A···O2viii0.84 (5)2.40 (5)3.121 (2)145 (5)
O4—H4···O2i0.90 (3)1.94 (3)2.832 (2)169 (3)
Symmetry codes: (i) x, y, z+1/2; (viii) x, y1, z+1/2.
 

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