Poly[μ(2)-aqua-(μ(3)-2,5-dichloro-benzene-sulfonato)sodium].

In the title compound, [Na(C(6)H(3)Cl(2)O(3)S)(H(2)O)](n), the Na(I) ion is penta-coordinated by three dichloro-benzene-sulfonate anions and two water mol-ecules, forming a distorted trigonal-bipyramidal geometry. The Na(I) ions are bridged by the sulfonate groups and the water mol-ecules, leading to a polymeric layer structure parallel to the bc plane in which O-H⋯O hydrogen bonds are observed.

Related literature

For general background to organic sulfonyl chloride compounds, see: Adams & Marvel (1941 ▶); D’Souza et al. (2008 ▶); Henze & Artman (1957 ▶); Uchiro & Kobayashi (1999 ▶). For the stability of the temperature controller used for the data collection, see: Cosier & Glazer (1986 ▶).

Experimental

Crystal data

[Na(C6H3Cl2O3S)(H2O)]

M = 267.05

Monoclinic,

a = 17.2461 (10) Å

b = 5.4568 (3) Å

c = 10.7178 (6) Å

β = 106.190 (2)°

V = 968.64 (9) Å3

Z = 4

Mo Kα radiation

μ = 0.91 mm−1

T = 100 K

0.34 × 0.34 × 0.05 mm

Data collection

Bruker APEXII DUO CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2009 ▶) T min = 0.749, T max = 0.955

15240 measured reflections

4266 independent reflections

3594 reflections with I > 2σ(I)

R int = 0.034

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.100

S = 1.12

4266 reflections

127 parameters

H-atom parameters constrained

Δρmax = 0.77 e Å−3

Δρmin = −0.68 e Å−3

Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810018118/is2546sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810018118/is2546Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Na(C6H3Cl2O3S)(H2O)]	F(000) = 536
Mr = 267.05	Dx = 1.831 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5321 reflections
a = 17.2461 (10) Å	θ = 3.7–34.9°
b = 5.4568 (3) Å	µ = 0.91 mm−1
c = 10.7178 (6) Å	T = 100 K
β = 106.190 (2)°	Plate, colourless
V = 968.64 (9) Å3	0.34 × 0.34 × 0.05 mm
Z = 4

Bruker APEXII DUO CCD area-detector diffractometer	4266 independent reflections
Radiation source: fine-focus sealed tube	3594 reflections with I > 2σ(I)
graphite	Rint = 0.034
φ and ω scans	θmax = 35.1°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −27→26
Tmin = 0.749, Tmax = 0.955	k = −8→7
15240 measured reflections	l = −17→17

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100	H-atom parameters constrained
S = 1.12	w = 1/[σ2(Fo2) + (0.0518P)2 + 0.1259P] where P = (Fo2 + 2Fc2)/3
4266 reflections	(Δ/σ)max = 0.001
127 parameters	Δρmax = 0.77 e Å−3
0 restraints	Δρmin = −0.68 e Å−3

Experimental. The crystal was placed in the cold stream of an Oxford Cryosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.

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

	x	y	z	Uiso*/Ueq
Na1	0.08149 (3)	0.90539 (10)	0.72118 (5)	0.01189 (11)
S1	0.148184 (17)	0.41852 (5)	0.54858 (3)	0.00956 (7)
Cl1	0.42170 (2)	0.19246 (8)	0.92304 (3)	0.02371 (9)
Cl2	0.25118 (2)	0.84404 (7)	0.45028 (3)	0.02048 (8)
O1	0.12791 (6)	0.21059 (18)	0.61606 (9)	0.01572 (18)
O2	0.13814 (6)	0.37277 (18)	0.41079 (8)	0.01294 (16)
O3	0.10928 (6)	0.64583 (17)	0.57044 (8)	0.01330 (17)
C1	0.29337 (8)	0.3214 (2)	0.72508 (11)	0.0135 (2)
H1A	0.2667	0.1916	0.7514	0.016*
C2	0.37368 (8)	0.3708 (3)	0.78932 (12)	0.0157 (2)
C3	0.41525 (8)	0.5610 (3)	0.75190 (13)	0.0191 (3)
H3A	0.4688	0.5921	0.7967	0.023*
C4	0.37588 (8)	0.7047 (3)	0.64672 (14)	0.0191 (2)
H4A	0.4032	0.8323	0.6199	0.023*
C5	0.29559 (8)	0.6583 (2)	0.58129 (12)	0.0139 (2)
C6	0.25339 (7)	0.4687 (2)	0.62083 (11)	0.01083 (19)
O1W	0.04880 (6)	0.57236 (17)	0.84097 (9)	0.01383 (17)
H1W1	0.0610	0.6420	0.9041	0.021*
H2W1	0.0771	0.4600	0.8467	0.021*

	U11	U22	U33	U12	U13	U23
Na1	0.0144 (2)	0.0106 (2)	0.0110 (2)	−0.00028 (18)	0.00418 (17)	−0.00018 (16)
S1	0.01175 (13)	0.00815 (12)	0.00837 (11)	−0.00060 (9)	0.00211 (9)	0.00033 (8)
Cl1	0.01946 (16)	0.02930 (19)	0.01790 (14)	0.00684 (13)	−0.00218 (11)	0.00674 (12)
Cl2	0.01613 (15)	0.02089 (16)	0.02309 (15)	−0.00208 (11)	0.00327 (11)	0.01191 (12)
O1	0.0187 (4)	0.0124 (4)	0.0152 (4)	−0.0036 (3)	0.0034 (3)	0.0044 (3)
O2	0.0173 (4)	0.0120 (4)	0.0083 (3)	0.0001 (3)	0.0017 (3)	−0.0012 (3)
O3	0.0148 (4)	0.0117 (4)	0.0137 (4)	0.0018 (3)	0.0045 (3)	−0.0010 (3)
C1	0.0146 (5)	0.0136 (5)	0.0118 (4)	0.0021 (4)	0.0025 (4)	0.0005 (4)
C2	0.0143 (5)	0.0184 (6)	0.0127 (5)	0.0052 (4)	0.0009 (4)	0.0007 (4)
C3	0.0112 (5)	0.0232 (7)	0.0209 (6)	0.0010 (5)	0.0010 (4)	−0.0002 (5)
C4	0.0128 (5)	0.0203 (6)	0.0233 (6)	−0.0025 (5)	0.0038 (5)	0.0029 (5)
C5	0.0131 (5)	0.0136 (5)	0.0148 (5)	0.0000 (4)	0.0037 (4)	0.0025 (4)
C6	0.0113 (5)	0.0104 (5)	0.0105 (4)	0.0004 (4)	0.0027 (4)	−0.0003 (3)
O1W	0.0159 (4)	0.0109 (4)	0.0133 (4)	0.0000 (3)	0.0019 (3)	−0.0002 (3)

Na1—O1i	2.2775 (10)	C1—C2	1.3905 (18)
Na1—O3	2.2974 (10)	C1—C6	1.3930 (17)
Na1—O2ii	2.3329 (10)	C1—H1A	0.9300
Na1—O1Wiii	2.3427 (11)	C2—C3	1.383 (2)
Na1—O1W	2.3816 (11)	C3—C4	1.386 (2)
S1—O1	1.4400 (10)	C3—H3A	0.9300
S1—O2	1.4597 (9)	C4—C5	1.3900 (19)
S1—O3	1.4599 (10)	C4—H4A	0.9300
S1—C6	1.7841 (12)	C5—C6	1.3971 (17)
Cl1—C2	1.7393 (13)	O1W—H1W1	0.7531
Cl2—C5	1.7279 (13)	O1W—H2W1	0.7754
O1i—Na1—O3	86.09 (4)	C2—C1—C6	119.15 (12)
O1i—Na1—O2ii	86.09 (4)	C2—C1—H1A	120.4
O3—Na1—O2ii	144.45 (4)	C6—C1—H1A	120.4
O1i—Na1—O1Wiii	90.95 (4)	C3—C2—C1	121.83 (12)
O3—Na1—O1Wiii	114.30 (4)	C3—C2—Cl1	119.52 (10)
O2ii—Na1—O1Wiii	100.45 (4)	C1—C2—Cl1	118.63 (11)
O1i—Na1—O1W	173.38 (4)	C2—C3—C4	118.99 (12)
O3—Na1—O1W	92.05 (4)	C2—C3—H3A	120.5
O2ii—Na1—O1W	91.77 (4)	C4—C3—H3A	120.5
O1Wiii—Na1—O1W	95.60 (3)	C3—C4—C5	120.04 (13)
O1i—Na1—H1W1	160.3	C3—C4—H4A	120.0
O3—Na1—H1W1	107.2	C5—C4—H4A	120.0
O2ii—Na1—H1W1	74.6	C4—C5—C6	120.79 (12)
O1Wiii—Na1—H1W1	96.4	C4—C5—Cl2	117.17 (10)
O1W—Na1—H1W1	17.3	C6—C5—Cl2	122.04 (10)
O1—S1—O2	113.36 (6)	C1—C6—C5	119.18 (11)
O1—S1—O3	113.71 (6)	C1—C6—S1	118.40 (9)
O2—S1—O3	112.18 (5)	C5—C6—S1	122.32 (9)
O1—S1—C6	105.24 (6)	Na1vi—O1W—Na1	119.73 (4)
O2—S1—C6	106.54 (5)	Na1vi—O1W—H1W1	117.2
O3—S1—C6	104.91 (6)	Na1—O1W—H1W1	92.9
S1—O1—Na1iv	173.06 (7)	Na1vi—O1W—H2W1	104.3
S1—O2—Na1v	134.05 (6)	Na1—O1W—H2W1	114.1
S1—O3—Na1	146.31 (6)	H1W1—O1W—H2W1	108.4
O1—S1—O2—Na1v	135.33 (8)	C3—C4—C5—Cl2	−179.44 (11)
O3—S1—O2—Na1v	4.87 (10)	C2—C1—C6—C5	1.66 (18)
C6—S1—O2—Na1v	−109.39 (8)	C2—C1—C6—S1	−174.79 (9)
O1—S1—O3—Na1	49.56 (13)	C4—C5—C6—C1	−1.65 (19)
O2—S1—O3—Na1	179.85 (10)	Cl2—C5—C6—C1	178.27 (10)
C6—S1—O3—Na1	−64.89 (12)	C4—C5—C6—S1	174.65 (10)
O1i—Na1—O3—S1	130.29 (11)	Cl2—C5—C6—S1	−5.43 (16)
O2ii—Na1—O3—S1	52.59 (14)	O1—S1—C6—C1	−3.24 (11)
O1Wiii—Na1—O3—S1	−140.43 (10)	O2—S1—C6—C1	−123.88 (10)
O1W—Na1—O3—S1	−43.34 (11)	O3—S1—C6—C1	117.01 (10)
C6—C1—C2—C3	−0.5 (2)	O1—S1—C6—C5	−179.57 (10)
C6—C1—C2—Cl1	177.65 (9)	O2—S1—C6—C5	59.79 (12)
C1—C2—C3—C4	−0.6 (2)	O3—S1—C6—C5	−59.32 (11)
Cl1—C2—C3—C4	−178.80 (11)	O3—Na1—O1W—Na1vi	−84.32 (5)
C2—C3—C4—C5	0.6 (2)	O2ii—Na1—O1W—Na1vi	131.02 (5)
C3—C4—C5—C6	0.5 (2)	O1Wiii—Na1—O1W—Na1vi	30.34 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3ii	0.75	2.09	2.8409 (13)	172
O1W—H2W1···O2vii	0.78	2.12	2.8620 (14)	162

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W1⋯O3i	0.75	2.09	2.8409 (13)	172
O1W—H2W1⋯O2ii	0.78	2.12	2.8620 (14)	162

Symmetry codes: (i) ; (ii) .