catena-Poly[[aqua-cadmium(II)]-bis-(μ(2)-4-chloro-benzoato)].

In the title complex, [Cd(C(7)H(4)ClO(2))(2)(H(2)O)](n), the Cd atom lies on a twofold axis and adopts a square-pyramidal coordination geometry. The water mol-ecule occupies the axial site with O atoms from four different 4-chloro-benzoato ligands in the equatorial plane. Pairs of 4-chloro-benzoato ligands bridge adjacent Cd(II) ions, generating an infinite chain structure along the c axis. Parallel polymeric chains are further inter-connected through water-acetate O-H⋯O hydrogen bonds, forming layers in the bc plane.

Related literature

For the use of organic acids in constructing metal-organic frameworks, see: Zhao et al. (2003 ▶); Cao et al. (2002 ▶); Zhang et al. (2004 ▶). The related six-coordinate CdII complex with two coordinated water mol­ecules has a distorted octa­hedral geometry, see: Rodesiler et al. (1985 ▶). For other related structures involving the 4-chloro­benzoato anion, see: Turpeinen et al. (1999 ▶); Xue et al. (2006 ▶).

Experimental

Crystal data

[Cd(C7H4ClO2)2(H2O)]

M = 441.52

Monoclinic,

a = 32.525 (2) Å

b = 6.4769 (5) Å

c = 7.1419 (6) Å

β = 98.883 (3)°

V = 1486.48 (19) Å3

Z = 4

Mo Kα radiation

μ = 1.85 mm−1

T = 296 K

0.4 × 0.3 × 0.2 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.567, T max = 0.746

9459 measured reflections

1334 independent reflections

1308 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.016

wR(F 2) = 0.042

S = 1.12

1334 reflections

101 parameters

H-atom parameters constrained

Δρmax = 0.26 e Å−3

Δρmin = −0.34 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: APEX2 and SAINT (Bruker, 2007 ▶); 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 and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810008068/sj2730sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810008068/sj2730Isup2.hkl

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

[Cd(C7H4ClO2)2(H2O)]	F(000) = 864
Mr = 441.52	Dx = 1.973 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 543 reflections
a = 32.525 (2) Å	θ = 2.3–26.7°
b = 6.4769 (5) Å	µ = 1.85 mm−1
c = 7.1419 (6) Å	T = 296 K
β = 98.883 (3)°	Rod, colorless
V = 1486.48 (19) Å3	0.4 × 0.3 × 0.2 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	1334 independent reflections
Radiation source: fine-focus sealed tube	1308 reflections with I > 2σ(I)
graphite	Rint = 0.021
ω scans	θmax = 25.1°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −38→38
Tmin = 0.567, Tmax = 0.746	k = −7→7
9459 measured reflections	l = −8→8

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)] = 0.016	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.042	H-atom parameters constrained
S = 1.12	w = 1/[σ2(Fo2) + (0.0231P)2 + 1.3036P] P = (Fo2 + 2Fc2)/3
1334 reflections	(Δ/σ)max = 0.001
101 parameters	Δρmax = 0.26 e Å−3
0 restraints	Δρmin = −0.34 e Å−3

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 F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > σ(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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	−0.15461 (2)	0.2500	0.02841 (8)
Cl1	0.222718 (19)	0.55886 (13)	0.63416 (9)	0.0652 (2)
O1	0.06477 (4)	−0.0960 (2)	0.3902 (2)	0.0444 (3)
O2	0.02952 (4)	0.1741 (2)	0.4642 (2)	0.0361 (3)
C1	0.06390 (6)	0.0837 (3)	0.4530 (2)	0.0306 (4)
C2	0.10373 (6)	0.1976 (3)	0.5081 (2)	0.0298 (4)
C3	0.10333 (6)	0.4005 (3)	0.5697 (3)	0.0355 (4)
H3A	0.0782	0.4630	0.5836	0.043*
C4	0.14008 (6)	0.5103 (3)	0.6107 (3)	0.0405 (5)
H4A	0.1398	0.6468	0.6510	0.049*
C5	0.17716 (6)	0.4147 (4)	0.5911 (3)	0.0407 (5)
C6	0.17853 (6)	0.2115 (4)	0.5343 (3)	0.0421 (5)
H6A	0.2038	0.1485	0.5249	0.050*
C7	0.14156 (6)	0.1033 (3)	0.4914 (3)	0.0363 (4)
H7A	0.1420	−0.0332	0.4513	0.044*
O1W	0.0000	−0.4993 (3)	0.2500	0.0527 (6)
H1WA	0.0106	−0.5756	0.3494	0.079*

	U11	U22	U33	U12	U13	U23
Cd1	0.02668 (12)	0.02429 (12)	0.03493 (12)	0.000	0.00687 (8)	0.000
Cl1	0.0426 (3)	0.0929 (5)	0.0609 (4)	−0.0347 (3)	0.0102 (3)	−0.0183 (3)
O1	0.0365 (8)	0.0428 (8)	0.0546 (9)	−0.0097 (6)	0.0093 (6)	−0.0179 (7)
O2	0.0272 (7)	0.0388 (7)	0.0420 (8)	−0.0023 (5)	0.0047 (6)	0.0094 (5)
C1	0.0300 (9)	0.0369 (10)	0.0252 (8)	−0.0059 (8)	0.0047 (7)	0.0034 (7)
C2	0.0282 (9)	0.0356 (9)	0.0260 (8)	−0.0046 (7)	0.0047 (7)	0.0006 (7)
C3	0.0316 (10)	0.0396 (10)	0.0360 (9)	−0.0026 (8)	0.0075 (8)	−0.0046 (8)
C4	0.0434 (11)	0.0411 (11)	0.0377 (10)	−0.0117 (9)	0.0081 (8)	−0.0080 (8)
C5	0.0323 (10)	0.0579 (13)	0.0315 (9)	−0.0160 (9)	0.0036 (8)	−0.0014 (9)
C6	0.0273 (10)	0.0556 (12)	0.0434 (11)	0.0006 (9)	0.0055 (8)	0.0032 (10)
C7	0.0328 (10)	0.0374 (10)	0.0390 (10)	0.0000 (8)	0.0069 (8)	0.0016 (8)
O1W	0.0701 (15)	0.0225 (10)	0.0564 (13)	0.000	−0.0190 (11)	0.000

Cd1—O1i	2.2210 (14)	C2—C7	1.395 (3)
Cd1—O1	2.2210 (14)	C3—C4	1.383 (3)
Cd1—O1W	2.233 (2)	C3—H3A	0.9300
Cd1—O2ii	2.3896 (14)	C4—C5	1.382 (3)
Cd1—O2iii	2.3896 (14)	C4—H4A	0.9300
Cl1—C5	1.738 (2)	C5—C6	1.380 (3)
O1—C1	1.249 (2)	C6—C7	1.385 (3)
O2—C1	1.276 (2)	C6—H6A	0.9300
O2—Cd1iii	2.3896 (14)	C7—H7A	0.9300
C1—C2	1.490 (3)	O1W—H1WA	0.8900
C2—C3	1.386 (3)
O1i—Cd1—O1	160.33 (8)	C7—C2—C1	120.18 (18)
O1i—Cd1—O1W	99.84 (4)	C4—C3—C2	120.30 (18)
O1—Cd1—O1W	99.84 (4)	C4—C3—H3A	119.9
O1i—Cd1—O2ii	95.88 (5)	C2—C3—H3A	119.9
O1—Cd1—O2ii	85.16 (5)	C5—C4—C3	119.15 (19)
O1W—Cd1—O2ii	86.97 (3)	C5—C4—H4A	120.4
O1i—Cd1—O2iii	85.16 (5)	C3—C4—H4A	120.4
O1—Cd1—O2iii	95.88 (5)	C6—C5—C4	121.72 (18)
O1W—Cd1—O2iii	86.97 (3)	C6—C5—Cl1	119.92 (16)
O2ii—Cd1—O2iii	173.94 (6)	C4—C5—Cl1	118.34 (17)
C1—O1—Cd1	104.39 (12)	C5—C6—C7	118.77 (19)
C1—O2—Cd1iii	120.07 (11)	C5—C6—H6A	120.6
O1—C1—O2	121.26 (17)	C7—C6—H6A	120.6
O1—C1—C2	119.30 (17)	C6—C7—C2	120.4 (2)
O2—C1—C2	119.39 (17)	C6—C7—H7A	119.8
C3—C2—C7	119.59 (18)	C2—C7—H7A	119.8
C3—C2—C1	120.18 (17)	Cd1—O1W—H1WA	123.7
O1i—Cd1—O1—C1	21.30 (11)	O2—C1—C2—C7	−178.09 (17)
O1W—Cd1—O1—C1	−158.70 (11)	C7—C2—C3—C4	1.4 (3)
O2ii—Cd1—O1—C1	115.23 (12)	C1—C2—C3—C4	−176.33 (18)
O2iii—Cd1—O1—C1	−70.77 (12)	C2—C3—C4—C5	−0.6 (3)
Cd1—O1—C1—O2	14.4 (2)	C3—C4—C5—C6	−0.9 (3)
Cd1—O1—C1—C2	−162.92 (13)	C3—C4—C5—Cl1	177.43 (16)
Cd1iii—O2—C1—O1	92.47 (18)	C4—C5—C6—C7	1.6 (3)
Cd1iii—O2—C1—C2	−90.19 (17)	Cl1—C5—C6—C7	−176.69 (16)
O1—C1—C2—C3	176.98 (18)	C5—C6—C7—C2	−0.8 (3)
O2—C1—C2—C3	−0.4 (3)	C3—C2—C7—C6	−0.6 (3)
O1—C1—C2—C7	−0.7 (3)	C1—C2—C7—C6	177.07 (18)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2iv	0.89	1.88	2.699 (2)	153

Table 1

Selected bond lengths (Å)

Cd1—O1i	2.2210 (14)
Cd1—O1W	2.233 (2)
Cd1—O2ii	2.3896 (14)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O2iii	0.89	1.88	2.699 (2)	153

Symmetry code: (iii) .