catena-Poly[(diaqua-cadmium)-μ-4,4'-[sulfonyl-bis-(1,4-phenyl-ene-oxy)]-di-acet-ato-κO,O':O'',O'''].

In the title coordination polymer, [Cd(C(16)H(12)O(8)S)(H(2)O)(2)](n), the Cd(II) ion is situated on a crystallographic twofold rotation axis, being coordinated by four O atoms from two bidentate 4,4'-[sulfonyl-bis-(1,4-phenyl-ene-oxy)]diacetate (L) ligands and two water mol-ecules in a highly distorted CdO(6) octa-hedral geometry. Each complete ligand L, which is also generated by twofold symmetry with the S atom lying on the rotation axis, bridges two Cd(II) atoms to form a polymeric zigzag chain propagating in the [10-1] direction. O-H⋯O hydrogen bonds between the coordinated water mol-ecules and carboxyl-ate O atoms are involved in the packing.

Related literature

For related coordination polymers, see: Tanaka et al. (2008 ▶); Zheng et al. (2009 ▶, 2010 ▶).

Experimental

Crystal data

[Cd(C16H12O8S)(H2O)2]

M = 512.75

Monoclinic,

a = 11.9274 (11) Å

b = 5.3995 (5) Å

c = 14.8194 (14) Å

β = 111.692 (1)°

V = 886.81 (14) Å3

Z = 2

Mo Kα radiation

μ = 1.41 mm−1

T = 295 K

0.15 × 0.14 × 0.12 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2005 ▶) T min = 0.817, T max = 0.850

2364 measured reflections

1240 independent reflections

1220 reflections with I > 2σ(I)

R int = 0.020

Refinement

R[F 2 > 2σ(F 2)] = 0.020

wR(F 2) = 0.044

S = 1.00

1240 reflections

128 parameters

1 restraint

H-atom parameters constrained

Δρmax = 0.23 e Å−3

Δρmin = −0.34 e Å−3

Absolute structure: Flack (1983 ▶), 361 Friedel pairs

Flack parameter: 0.04 (3)

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S160053681200445X/hb6572sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681200445X/hb6572Isup2.hkl

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

[Cd(C16H12O8S)(H2O)2]	F(000) = 512
Mr = 512.75	Dx = 1.920 Mg m−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2y	Cell parameters from 1449 reflections
a = 11.9274 (11) Å	θ = 3.0–26.0°
b = 5.3995 (5) Å	µ = 1.41 mm−1
c = 14.8194 (14) Å	T = 295 K
β = 111.692 (1)°	Block, colorless
V = 886.81 (14) Å3	0.15 × 0.14 × 0.12 mm
Z = 2

Bruker APEXII CCD diffractometer	1240 independent reflections
Radiation source: fine-focus sealed tube	1220 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
φ and ω scans	θmax = 25.1°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −14→12
Tmin = 0.817, Tmax = 0.850	k = −3→6
2364 measured reflections	l = −17→16

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.020	H-atom parameters constrained
wR(F2) = 0.044	w = 1/[σ2(Fo2) + (0.0235P)2 + 0.0192P] where P = (Fo2 + 2Fc2)/3
S = 1.00	(Δ/σ)max < 0.001
1240 reflections	Δρmax = 0.23 e Å−3
128 parameters	Δρmin = −0.34 e Å−3
1 restraint	Absolute structure: Flack (1983), 361 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.04 (3)

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.

	x	y	z	Uiso*/Ueq
Cd1	1.0000	−0.5416	0.5000	0.02782 (11)
S1	0.5000	0.8539 (2)	0.0000	0.0263 (3)
O1	0.7967 (2)	0.1490 (5)	0.2934 (2)	0.0378 (7)
O2	0.9342 (2)	−0.2296 (5)	0.38439 (17)	0.0291 (6)
O3	0.7996 (2)	−0.3705 (5)	0.44023 (18)	0.0329 (6)
O4	1.0681 (2)	−0.8139 (5)	0.4240 (2)	0.0464 (8)
H10	1.1352	−0.8433	0.4183	0.070*
H9	1.0227	−0.9369	0.3993	0.070*
O5	0.4191 (2)	0.9887 (8)	0.03394 (16)	0.0355 (7)
C1	0.7421 (3)	−0.0213 (13)	0.3363 (2)	0.0287 (8)
H1A	0.6732	−0.0974	0.2865	0.034*
H1B	0.7134	0.0647	0.3811	0.034*
C2	0.8317 (3)	−0.2201 (7)	0.3903 (2)	0.0263 (8)
C3	0.7219 (3)	0.3149 (7)	0.2293 (3)	0.0287 (9)
C4	0.6016 (3)	0.3498 (7)	0.2148 (3)	0.0299 (8)
H4	0.5662	0.2610	0.2510	0.036*
C5	0.5347 (3)	0.5185 (6)	0.1457 (2)	0.0278 (11)
H5	0.4537	0.5432	0.1353	0.033*
C6	0.5877 (3)	0.6509 (7)	0.0921 (2)	0.0248 (8)
C7	0.7089 (3)	0.6174 (7)	0.1081 (3)	0.0312 (9)
H7	0.7450	0.7081	0.0728	0.037*
C8	0.7754 (3)	0.4480 (16)	0.1770 (2)	0.0318 (8)
H8	0.8567	0.4240	0.1880	0.038*

	U11	U22	U33	U12	U13	U23
Cd1	0.02314 (18)	0.02072 (17)	0.0399 (2)	0.000	0.01196 (14)	0.000
S1	0.0293 (7)	0.0238 (6)	0.0259 (7)	0.000	0.0104 (6)	0.000
O1	0.0261 (15)	0.0370 (16)	0.0488 (17)	0.0028 (12)	0.0121 (13)	0.0190 (14)
O2	0.0236 (14)	0.0289 (14)	0.0338 (14)	−0.0016 (11)	0.0093 (11)	0.0018 (12)
O3	0.0250 (14)	0.0341 (16)	0.0397 (15)	0.0016 (11)	0.0121 (12)	0.0111 (12)
O4	0.0321 (16)	0.0350 (17)	0.082 (2)	−0.0108 (13)	0.0322 (15)	−0.0233 (15)
O5	0.0391 (13)	0.031 (2)	0.0373 (12)	0.0036 (16)	0.0152 (10)	−0.0078 (15)
C1	0.0239 (16)	0.028 (2)	0.0323 (16)	0.008 (3)	0.0082 (13)	0.006 (3)
C2	0.022 (2)	0.0256 (19)	0.0265 (19)	−0.0037 (15)	0.0030 (16)	−0.0013 (16)
C3	0.027 (2)	0.027 (2)	0.0281 (19)	−0.0019 (16)	0.0057 (17)	0.0037 (16)
C4	0.029 (2)	0.033 (2)	0.029 (2)	−0.0018 (16)	0.0119 (18)	0.0063 (15)
C5	0.0245 (18)	0.028 (3)	0.0309 (18)	0.0018 (14)	0.0099 (15)	0.0016 (14)
C6	0.026 (2)	0.0250 (19)	0.0223 (18)	−0.0019 (15)	0.0073 (15)	−0.0029 (16)
C7	0.031 (2)	0.036 (2)	0.031 (2)	−0.0013 (17)	0.0156 (18)	0.0018 (17)
C8	0.0247 (16)	0.035 (2)	0.0379 (18)	−0.001 (3)	0.0145 (13)	0.005 (3)

Cd1—O4i	2.183 (3)	O4—H9	0.8500
Cd1—O4	2.183 (3)	C1—C2	1.518 (6)
Cd1—O2i	2.323 (3)	C1—H1A	0.9700
Cd1—O2	2.323 (3)	C1—H1B	0.9700
Cd1—O3i	2.405 (2)	C3—C8	1.375 (6)
Cd1—O3	2.405 (2)	C3—C4	1.383 (5)
S1—O5	1.439 (3)	C4—C5	1.382 (5)
S1—O5ii	1.439 (3)	C4—H4	0.9300
S1—C6ii	1.762 (4)	C5—C6	1.383 (5)
S1—C6	1.762 (4)	C5—H5	0.9300
O1—C3	1.369 (5)	C6—C7	1.387 (5)
O1—C1	1.407 (6)	C7—C8	1.382 (7)
O2—C2	1.259 (4)	C7—H7	0.9300
O3—C2	1.249 (4)	C8—H8	0.9300
O4—H10	0.8499
O4i—Cd1—O4	95.33 (15)	O1—C1—C2	110.3 (3)
O4i—Cd1—O2i	101.35 (10)	O1—C1—H1A	109.6
O4—Cd1—O2i	141.27 (9)	C2—C1—H1A	109.6
O4i—Cd1—O2	141.27 (9)	O1—C1—H1B	109.6
O4—Cd1—O2	101.35 (10)	C2—C1—H1B	109.6
O2i—Cd1—O2	87.01 (13)	H1A—C1—H1B	108.1
O4i—Cd1—O3i	125.27 (10)	O3—C2—O2	122.2 (3)
O4—Cd1—O3i	86.56 (9)	O3—C2—C1	117.5 (3)
O2i—Cd1—O3i	55.32 (8)	O2—C2—C1	120.3 (3)
O2—Cd1—O3i	90.67 (9)	O1—C3—C8	114.5 (4)
O4i—Cd1—O3	86.56 (9)	O1—C3—C4	124.7 (4)
O4—Cd1—O3	125.27 (10)	C8—C3—C4	120.8 (4)
O2i—Cd1—O3	90.67 (9)	C5—C4—C3	119.1 (3)
O2—Cd1—O3	55.32 (8)	C5—C4—H4	120.4
O3i—Cd1—O3	134.81 (13)	C3—C4—H4	120.4
O5—S1—O5ii	119.3 (4)	C4—C5—C6	120.3 (3)
O5—S1—C6ii	107.61 (17)	C4—C5—H5	119.8
O5ii—S1—C6ii	109.06 (16)	C6—C5—H5	119.8
O5—S1—C6	109.06 (16)	C5—C6—C7	120.2 (3)
O5ii—S1—C6	107.61 (17)	C5—C6—S1	120.0 (3)
C6ii—S1—C6	103.0 (2)	C7—C6—S1	119.8 (3)
C3—O1—C1	116.7 (3)	C8—C7—C6	119.3 (3)
C2—O2—Cd1	92.9 (2)	C8—C7—H7	120.3
C2—O3—Cd1	89.3 (2)	C6—C7—H7	120.3
Cd1—O4—H10	136.1	C3—C8—C7	120.2 (3)
Cd1—O4—H9	116.7	C3—C8—H8	119.9
H10—O4—H9	106.5	C7—C8—H8	119.9
O4i—Cd1—O2—C2	14.8 (3)	C1—O1—C3—C8	−169.3 (4)
O4—Cd1—O2—C2	128.5 (2)	C1—O1—C3—C4	9.8 (6)
O2i—Cd1—O2—C2	−89.6 (2)	O1—C3—C4—C5	−178.2 (3)
O3i—Cd1—O2—C2	−144.9 (2)	C8—C3—C4—C5	0.9 (6)
O3—Cd1—O2—C2	3.3 (2)	C3—C4—C5—C6	−0.1 (5)
C2i—Cd1—O2—C2	−117.5 (2)	C4—C5—C6—C7	−0.8 (5)
O4i—Cd1—O3—C2	−176.1 (2)	C4—C5—C6—S1	176.8 (3)
O4—Cd1—O3—C2	−82.0 (2)	O5—S1—C6—C5	41.8 (3)
O2i—Cd1—O3—C2	82.6 (2)	O5ii—S1—C6—C5	172.5 (3)
O2—Cd1—O3—C2	−3.3 (2)	C6ii—S1—C6—C5	−72.3 (3)
O3i—Cd1—O3—C2	44.85 (19)	O5—S1—C6—C7	−140.6 (3)
C2i—Cd1—O3—C2	65.7 (3)	O5ii—S1—C6—C7	−9.9 (4)
C3—O1—C1—C2	169.6 (3)	C6ii—S1—C6—C7	105.2 (3)
Cd1—O3—C2—O2	5.9 (3)	C5—C6—C7—C8	1.0 (6)
Cd1—O3—C2—C1	−173.9 (3)	S1—C6—C7—C8	−176.6 (4)
Cd1—O2—C2—O3	−6.1 (4)	O1—C3—C8—C7	178.4 (5)
Cd1—O2—C2—C1	173.7 (3)	C4—C3—C8—C7	−0.7 (8)
O1—C1—C2—O3	173.0 (3)	C6—C7—C8—C3	−0.2 (8)
O1—C1—C2—O2	−6.7 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H9···O2iii	0.85	1.87	2.691 (4)	163
O4—H10···O3iv	0.85	1.87	2.699 (3)	164

Cd1—O4	2.183 (3)
Cd1—O2	2.323 (3)
Cd1—O3	2.405 (2)

O2—Cd1—O3

55.32 (8)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H9⋯O2i	0.85	1.87	2.691 (4)	163
O4—H10⋯O3ii	0.85	1.87	2.699 (3)	164

Symmetry codes: (i) ; (ii) .