catena-Poly[[diaqua-cadmium(II)]-μ-4,4'-sulfonyl-dibenzoato-κO:O].

The title compound, [Cd(C(14)H(8)O(6)S)(H(2)O)(2)](n), comprises zigzag chains parallel to [111] of alternating [Cd(H(2)O)(2)](2+) and sulfonyl-dibenzoate units, with the Cd and S atoms lying on crystallographic twofold axes. The central Cd(II) ion is in a slightly distorted octa-hedral geometry, coordinated by six O atoms from two carboxyl-ate groups and two water O atoms. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, inter-molecular hydrogen bonds between carboxyl-ate O atoms and coordinated water mol-ecules in adjacent chains lead to the formation of a three-dimensional network structure. The compound is isotypic with the Zn analog.

Related literature

For related compounds based on 4,4′-sulfonyl­dibenzoic acid, see: Xiao et al. (2007 ▶); Wu et al. (2007 ▶); Miyazawa et al. (2009 ▶); Wang et al. (2009 ▶). For the isotypic Zn analog, see: Pan et al. (2007 ▶). For potential application of metal-organic frameworks, see: Eddaoudi et al. (2001 ▶); Ferey et al. (2005 ▶); Kitagawa et al. (2004 ▶).

Experimental

Crystal data

[Cd(C14H8O6S)(H2O)2]

M = 452.72

Monoclinic,

a = 13.293 (3) Å

b = 5.2742 (12) Å

c = 12.156 (3) Å

β = 116.145 (2)°

V = 765.1 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.61 mm−1

T = 298 K

0.21 × 0.19 × 0.15 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.721, T max = 0.786

3574 measured reflections

1364 independent reflections

1325 reflections with I > 2σ(I)

R int = 0.073

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.102

S = 1.24

1361 reflections

110 parameters

3 restraints

H-atom parameters constrained

Δρmax = 0.82 e Å−3

Δρmin = −1.00 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); 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 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810039711/bx2311sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810039711/bx2311Isup2.hkl

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

[Cd(C14H8O6S)(H2O)2]	F(000) = 448
Mr = 452.72	Dx = 1.965 Mg m−3
Monoclinic, P2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yc	Cell parameters from 4318 reflections
a = 13.293 (3) Å	θ = 2.2–27.2°
b = 5.2742 (12) Å	µ = 1.61 mm−1
c = 12.156 (3) Å	T = 298 K
β = 116.145 (2)°	Block, white
V = 765.1 (3) Å3	0.21 × 0.19 × 0.15 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	1364 independent reflections
Radiation source: fine-focus sealed tube	1325 reflections with I > 2σ(I)
graphite	Rint = 0.073
phi and ω scans	θmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −8→15
Tmin = 0.721, Tmax = 0.786	k = −6→6
3574 measured reflections	l = −14→12

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102	H-atom parameters constrained
S = 1.24	w = 1/[σ2(Fo2) + (0.0652P)2] where P = (Fo2 + 2Fc2)/3
1361 reflections	(Δ/σ)max = 0.004
110 parameters	Δρmax = 0.82 e Å−3
3 restraints	Δρmin = −1.00 e Å−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	0.0000	0.06452 (2)	0.7500	0.03071 (4)
S1	0.5000	1.11217 (9)	1.2500	0.02880 (11)
O1	0.14145 (7)	0.34261 (18)	0.81726 (7)	0.0355 (2)
O2	0.08657 (7)	0.25919 (19)	0.95927 (7)	0.0382 (2)
O3	0.45660 (6)	1.24838 (18)	1.32215 (7)	0.0379 (2)
O4	0.07556 (8)	−0.2236 (2)	0.67828 (7)	0.0504 (3)
H4A	0.0490	−0.2211	0.6006	0.060*
H4B	0.0724	−0.3725	0.7034	0.060*
C1	0.14914 (9)	0.3776 (3)	0.92426 (9)	0.0286 (2)
C2	0.23354 (12)	0.5638 (2)	1.00469 (11)	0.0304 (4)
C3	0.32577 (10)	0.6180 (3)	0.98250 (11)	0.0354 (3)
H3	0.3327	0.5418	0.9172	0.043*
C4	0.40667 (9)	0.7851 (3)	1.05787 (10)	0.0365 (3)
H4	0.4693	0.8180	1.0449	0.044*
C5	0.39451 (10)	0.9035 (2)	1.15258 (11)	0.0290 (3)
C6	0.30158 (9)	0.8548 (3)	1.17385 (10)	0.0351 (3)
H6	0.2937	0.9353	1.2377	0.042*
C7	0.22143 (9)	0.6857 (3)	1.09904 (10)	0.0349 (3)
H7	0.1588	0.6533	1.1121	0.042*

	U11	U22	U33	U12	U13	U23
Cd1	0.03760 (6)	0.02817 (8)	0.02969 (5)	0.000	0.01787 (4)	0.000
S1	0.03045 (16)	0.03051 (18)	0.02660 (15)	0.000	0.01361 (12)	0.000
O1	0.0430 (3)	0.0402 (4)	0.0285 (2)	−0.0069 (3)	0.0206 (2)	−0.0069 (3)
O2	0.0473 (3)	0.0419 (5)	0.0299 (3)	−0.0117 (3)	0.0211 (2)	−0.0022 (3)
O3	0.0406 (3)	0.0381 (5)	0.0387 (4)	0.0037 (4)	0.0208 (3)	−0.0066 (3)
O4	0.0902 (5)	0.0382 (5)	0.0411 (3)	0.0184 (4)	0.0456 (3)	0.0079 (4)
C1	0.0348 (4)	0.0289 (5)	0.0234 (3)	0.0038 (4)	0.0140 (2)	0.0057 (4)
C2	0.0345 (5)	0.0342 (8)	0.0240 (5)	0.0000 (4)	0.0143 (4)	0.0034 (4)
C3	0.0375 (5)	0.0461 (6)	0.0309 (4)	−0.0039 (5)	0.0226 (3)	−0.0076 (5)
C4	0.0348 (4)	0.0464 (7)	0.0378 (4)	−0.0055 (5)	0.0248 (3)	−0.0056 (5)
C5	0.0305 (5)	0.0305 (6)	0.0253 (5)	0.0004 (4)	0.0116 (4)	0.0028 (4)
C6	0.0394 (5)	0.0426 (6)	0.0314 (4)	−0.0039 (6)	0.0231 (3)	−0.0065 (5)
C7	0.0375 (4)	0.0405 (7)	0.0364 (4)	−0.0060 (5)	0.0252 (3)	−0.0035 (5)

Cd1—O4	2.2023 (11)	O4—H4A	0.8500
Cd1—O4i	2.2023 (11)	O4—H4B	0.8499
Cd1—O1	2.2362 (10)	C1—C2	1.4871 (16)
Cd1—O1i	2.2362 (9)	C2—C7	1.385 (2)
Cd1—O2	2.5040 (9)	C2—C3	1.396 (2)
Cd1—O2i	2.5040 (10)	C3—C4	1.3801 (18)
Cd1—C1i	2.7283 (12)	C3—H3	0.9300
S1—O3	1.4367 (10)	C4—C5	1.380 (2)
S1—O3ii	1.4367 (10)	C4—H4	0.9300
S1—C5	1.7655 (12)	C5—C6	1.393 (2)
S1—C5ii	1.7655 (12)	C6—C7	1.3798 (17)
O1—C1	1.2725 (15)	C6—H6	0.9300
O2—C1	1.2550 (17)	C7—H7	0.9300
O4—Cd1—O4i	92.73 (6)	C1—O1—Cd1	98.32 (8)
O4—Cd1—O1	98.09 (4)	C1—O2—Cd1	86.34 (7)
O4i—Cd1—O1	139.87 (3)	Cd1—O4—H4A	113.0
O4—Cd1—O1i	139.87 (3)	Cd1—O4—H4B	113.1
O4i—Cd1—O1i	98.09 (4)	H4A—O4—H4B	110.5
O1—Cd1—O1i	98.02 (5)	O2—C1—O1	120.51 (10)
O4—Cd1—O2	126.84 (3)	O2—C1—C2	121.76 (11)
O4i—Cd1—O2	88.07 (4)	O1—C1—C2	117.73 (12)
O1—Cd1—O2	54.80 (3)	C7—C2—C3	119.83 (11)
O1i—Cd1—O2	92.21 (3)	C7—C2—C1	121.45 (14)
O4—Cd1—O2i	88.07 (4)	C3—C2—C1	118.72 (13)
O4i—Cd1—O2i	126.84 (3)	C4—C3—C2	119.75 (13)
O1—Cd1—O2i	92.21 (3)	C4—C3—H3	120.1
O1i—Cd1—O2i	54.80 (3)	C2—C3—H3	120.1
O2—Cd1—O2i	131.59 (5)	C5—C4—C3	119.95 (13)
O4—Cd1—C1i	114.36 (4)	C5—C4—H4	120.0
O4i—Cd1—C1i	115.02 (4)	C3—C4—H4	120.0
O1—Cd1—C1i	95.34 (4)	C4—C5—C6	120.73 (11)
O1i—Cd1—C1i	27.48 (4)	C4—C5—S1	119.41 (11)
O2—Cd1—C1i	113.08 (4)	C6—C5—S1	119.84 (10)
O2i—Cd1—C1i	27.33 (4)	C7—C6—C5	119.16 (12)
O3—S1—O3ii	119.99 (9)	C7—C6—H6	120.4
O3—S1—C5	107.90 (6)	C5—C6—H6	120.4
O3ii—S1—C5	108.43 (6)	C6—C7—C2	120.54 (13)
O3—S1—C5ii	108.43 (6)	C6—C7—H7	119.7
O3ii—S1—C5ii	107.90 (6)	C2—C7—H7	119.7
C5—S1—C5ii	102.86 (8)
O4—Cd1—O1—C1	−130.73 (7)	O2—C1—C2—C3	156.57 (12)
O4i—Cd1—O1—C1	−26.66 (10)	O1—C1—C2—C3	−23.92 (16)
O1i—Cd1—O1—C1	86.14 (8)	C7—C2—C3—C4	2.62 (18)
O2—Cd1—O1—C1	−0.88 (7)	C1—C2—C3—C4	−178.34 (11)
O2i—Cd1—O1—C1	140.90 (7)	C2—C3—C4—C5	−1.87 (19)
C1i—Cd1—O1—C1	113.69 (8)	C3—C4—C5—C6	0.49 (19)
O4—Cd1—O2—C1	72.63 (8)	C3—C4—C5—S1	178.80 (10)
O4i—Cd1—O2—C1	164.60 (7)	O3ii—S1—C5—C4	36.48 (11)
O1i—Cd1—O2—C1	−97.38 (8)	O3—S1—C5—C4	167.88 (10)
O1—Cd1—O2—C1	0.89 (7)	C5ii—S1—C5—C4	−77.63 (10)
O2i—Cd1—O2—C1	−54.85 (7)	O3ii—S1—C5—C6	−145.19 (10)
C1i—Cd1—O2—C1	−78.93 (9)	O3—S1—C5—C6	−13.78 (12)
Cd1—O2—C1—O1	−1.48 (11)	C5ii—S1—C5—C6	100.71 (11)
Cd1—O2—C1—C2	178.02 (11)	C4—C5—C6—C7	0.15 (19)
Cd1—O1—C1—O2	1.67 (13)	S1—C5—C6—C7	−178.16 (10)
Cd1—O1—C1—C2	−177.85 (9)	C5—C6—C7—C2	0.61 (18)
O2—C1—C2—C7	−24.41 (18)	C3—C2—C7—C6	−2.00 (18)
O1—C1—C2—C7	155.11 (11)	C1—C2—C7—C6	178.99 (11)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4B···O1iii	0.85	1.97	2.7479 (14)	151
O4—H4A···O2iv	0.85	2.00	2.7364 (15)	145
C6—H6···O3	0.93	2.55	2.9208 (16)	104

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4B⋯O1i	0.85	1.97	2.7479 (14)	151
O4—H4A⋯O2ii	0.85	2.00	2.7364 (15)	145
C6—H6⋯O3	0.93	2.55	2.9208 (16)	104

Symmetry codes: (i) ; (ii) .