A two-dimensional cadmium(II) coordination polymer: poly[diaqua­bis(μ₂-2,4-dichloro­phenoxy­acetato)cadmium(II)]

In the title coordination polymer, [Cd(C₈H₅Cl₂O₃)₂(H₂O)₂]_n, each Cd^II atom lies on an inversion center. The Cd^II atom exists in a slightly distorted octa­hedral coordination polyhedron, involving four carboxyl O atoms from different 2,4-dichloro­phenoxy­acetate ligands and two water mol­ecules. The Cd^II ions are bridged by carboxyl­ate groups in a bis­(mono­dentate) mode, leading to a two-dimensional layer structure. This supra­molecular network is consolidated by inter­molecular hydrogen-bonding inter­actions.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.026
• wR factor = 0.067
• Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1W2   ..  CL1     ..       2.99 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

poly[diaquabis(µ₂-2,4-dichlorophenoxyacetato)cadmium(II)]

Crystal data

[Cd(C8H5Cl2O3)2(H2O)2]	F(000) = 580
Mr = 588.47	Dx = 1.886 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 8098 reflections
a = 17.732 (4) Å	θ = 3.0–27.5°
b = 7.2796 (15) Å	µ = 1.61 mm^−1
c = 8.0624 (16) Å	T = 295 K
β = 95.20 (3)°	Prism, colorless
V = 1036.4 (4) Å^3	0.36 × 0.25 × 0.18 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	2373 independent reflections
Radiation source: fine-focus sealed tube	2069 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.0°
ω scans	h = −23→23
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −9→9
Tmin = 0.620, Tmax = 0.750	l = −10→9
9832 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.067	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0315P)^2 + 0.6209P] where P = (Fo^2 + 2Fc^2)/3
2373 reflections	(Δ/σ)max < 0.001
139 parameters	Δρmax = 0.64 e Å^−3
3 restraints	Δρmin = −0.48 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.5000	0.5000	0.03359 (9)
Cl1	0.19368 (5)	0.22155 (11)	0.89006 (12)	0.0727 (2)
Cl2	0.03194 (5)	0.75657 (18)	0.56464 (13)	0.0943 (3)
O1W	0.39859 (10)	0.3625 (2)	0.3421 (2)	0.0464 (4)
O1	0.41620 (10)	0.5279 (2)	0.6954 (2)	0.0391 (4)
O2	0.48058 (10)	0.7367 (2)	0.8494 (2)	0.0462 (4)
O3	0.31310 (10)	0.4832 (2)	0.9207 (2)	0.0413 (4)
C1	0.42726 (12)	0.6245 (3)	0.8233 (3)	0.0306 (4)
C2	0.37555 (13)	0.6019 (3)	0.9608 (3)	0.0392 (5)
C3	0.25100 (13)	0.5549 (3)	0.8301 (3)	0.0369 (5)
C4	0.18795 (14)	0.4398 (4)	0.8072 (3)	0.0434 (5)
C5	0.12080 (17)	0.5004 (4)	0.7243 (4)	0.0554 (7)
C6	0.11655 (16)	0.6760 (5)	0.6643 (3)	0.0563 (7)
C7	0.17785 (16)	0.7917 (4)	0.6833 (3)	0.0539 (7)
C8	0.24551 (15)	0.7307 (3)	0.7659 (3)	0.0454 (5)
H1W1	0.4165 (16)	0.291 (3)	0.274 (3)	0.070*
H1W2	0.3614 (12)	0.316 (4)	0.384 (4)	0.070*
H2A	0.4049	0.5547	1.0589	0.047*
H2B	0.3565	0.7219	0.9887	0.047*
H5	0.0791	0.4226	0.7096	0.067*
H7	0.1742	0.9106	0.6410	0.065*
H8	0.2872	0.8086	0.7780	0.054*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03269 (13)	0.02957 (13)	0.03889 (14)	0.00193 (8)	0.00543 (9)	0.00475 (8)
Cl1	0.0770 (5)	0.0473 (4)	0.0929 (6)	−0.0240 (4)	0.0035 (4)	0.0102 (4)
Cl2	0.0592 (5)	0.1381 (10)	0.0836 (6)	0.0305 (5)	−0.0049 (5)	0.0101 (6)
O1W	0.0498 (10)	0.0424 (10)	0.0466 (10)	−0.0037 (8)	0.0026 (8)	−0.0070 (7)
O1	0.0417 (9)	0.0368 (9)	0.0392 (8)	0.0000 (6)	0.0064 (7)	−0.0086 (6)
O2	0.0446 (9)	0.0406 (9)	0.0558 (10)	−0.0118 (7)	0.0185 (8)	−0.0158 (8)
O3	0.0383 (9)	0.0390 (9)	0.0468 (9)	−0.0058 (6)	0.0058 (7)	0.0030 (7)
C1	0.0324 (10)	0.0251 (9)	0.0344 (10)	0.0040 (7)	0.0036 (8)	−0.0007 (8)
C2	0.0379 (12)	0.0442 (13)	0.0356 (11)	−0.0063 (9)	0.0041 (9)	−0.0040 (9)
C3	0.0363 (11)	0.0395 (11)	0.0362 (11)	−0.0040 (9)	0.0107 (9)	−0.0043 (9)
C4	0.0444 (13)	0.0420 (12)	0.0449 (13)	−0.0093 (10)	0.0107 (11)	−0.0048 (10)
C5	0.0392 (14)	0.073 (2)	0.0542 (15)	−0.0105 (12)	0.0069 (12)	−0.0094 (13)
C6	0.0441 (14)	0.078 (2)	0.0474 (14)	0.0119 (13)	0.0061 (12)	0.0007 (13)
C7	0.0610 (17)	0.0539 (16)	0.0486 (14)	0.0109 (13)	0.0142 (13)	0.0069 (12)
C8	0.0470 (13)	0.0426 (13)	0.0481 (13)	−0.0038 (10)	0.0125 (11)	0.0010 (10)

Geometric parameters (Å, º)

Cd1—O1	2.2703 (17)	O3—C3	1.369 (3)
Cd1—O2^i	2.2784 (16)	C1—C2	1.510 (3)
Cd1—O1W	2.3325 (18)	C2—H2A	0.9700
Cl1—C4	1.723 (3)	C2—H2B	0.9700
Cl2—C6	1.738 (3)	C3—C4	1.396 (3)
O1—C1	1.249 (2)	C3—C8	1.380 (3)
O2—C1	1.253 (3)	C4—C5	1.384 (4)
Cd1—O1^ii	2.2703 (17)	C5—C6	1.367 (4)
Cd1—O2^iii	2.2784 (16)	C5—H5	0.9300
Cd1—O1W^ii	2.3325 (18)	C6—C7	1.373 (4)
O1W—H1W1	0.839 (10)	C7—C8	1.392 (4)
O1W—H1W2	0.837 (10)	C7—H7	0.9300
O2—Cd1^iv	2.2784 (16)	C8—H8	0.9300
O3—C2	1.419 (3)
O1^ii—Cd1—O1	180	O3—C3—C4	115.9 (2)
O1—Cd1—O2^iii	102.57 (6)	C1—O1—Cd1	124.03 (14)
O1—Cd1—O2^i	77.43 (6)	C1—O2—Cd1^iv	135.49 (14)
O1—Cd1—O1W^ii	95.95 (6)	C1—C2—H2A	108.7
O1—Cd1—O1W	84.05 (6)	C1—C2—H2B	108.7
O2^i—Cd1—O2^iii	180	C3—O3—C2	117.55 (18)
O1W—Cd1—O2^i	90.10 (7)	C3—C4—Cl1	119.0 (2)
O1W—Cd1—O2^iii	89.90 (7)	C3—C8—C7	120.3 (2)
O1W^ii—Cd1—O1W	180	C3—C8—H8	119.9
Cd1—O1W—H1W1	108 (2)	C4—C5—H5	120.4
Cd1—O1W—H1W2	123 (2)	C5—C4—C3	121.1 (3)
O1^ii—Cd1—O2^iii	77.43 (6)	C5—C4—Cl1	119.9 (2)
O1^ii—Cd1—O2^i	102.57 (6)	C5—C6—C7	121.1 (3)
O1^ii—Cd1—O1W^ii	84.05 (6)	C5—C6—Cl2	119.8 (2)
O1^ii—Cd1—O1W	95.95 (6)	C6—C5—C4	119.1 (3)
O1—C1—O2	124.4 (2)	C6—C5—H5	120.4
O1—C1—C2	118.97 (19)	C6—C7—C8	119.8 (3)
O2^i—Cd1—O1W^ii	89.90 (7)	C6—C7—H7	120.1
O2^iii—Cd1—O1W^ii	90.10 (7)	C7—C6—Cl2	119.1 (2)
O2—C1—C2	116.57 (19)	C7—C8—H8	119.9
O3—C2—C1	114.39 (18)	C8—C3—C4	118.6 (2)
O3—C2—H2A	108.7	C8—C7—H7	120.1
O3—C2—H2B	108.7	H2A—C2—H2B	107.6
O3—C3—C8	125.4 (2)	H1W1—O1W—H1W2	111.9 (16)
Cd1—O1—C1—O2	10.1 (3)	O1W^ii—Cd1—O1—C1	12.15 (17)
Cd1—O1—C1—C2	−167.37 (15)	O1W—Cd1—O1—C1	−167.85 (17)
Cd1^iv—O2—C1—O1	153.04 (17)	C2—O3—C3—C4	−173.9 (2)
Cd1^iv—O2—C1—C2	−29.5 (3)	C2—O3—C3—C8	3.9 (3)
Cl1—C4—C5—C6	177.8 (2)	C3—O3—C2—C1	−82.0 (2)
Cl2—C6—C7—C8	178.6 (2)	C3—C4—C5—C6	−0.1 (4)
O1—C1—C2—O3	−6.5 (3)	C4—C3—C8—C7	1.2 (4)
O2^i—Cd1—O1—C1	100.72 (17)	C4—C5—C6—Cl2	−178.3 (2)
O2^iii—Cd1—O1—C1	−79.28 (17)	C4—C5—C6—C7	0.8 (4)
O2—C1—C2—O3	175.84 (19)	C5—C6—C7—C8	−0.5 (4)
O3—C3—C4—Cl1	−0.9 (3)	C6—C7—C8—C3	−0.6 (4)
O3—C3—C4—C5	177.0 (2)	C8—C3—C4—Cl1	−178.85 (18)
O3—C3—C8—C7	−176.5 (2)	C8—C3—C4—C5	−0.9 (4)

Symmetry codes: (i) −x+1, y−1/2, −z+3/2; (ii) −x+1, −y+1, −z+1; (iii) x, −y+3/2, z−1/2; (iv) −x+1, y+1/2, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O1^v	0.84 (1)	2.41 (2)	3.105 (2)	141 (2)
O1W—H1W1···O2^ii	0.84 (1)	2.17 (2)	2.845 (3)	138 (2)
O1W—H1W2···Cl1^v	0.84 (1)	2.99 (2)	3.739 (2)	150 (3)
O1W—H1W2···O3^v	0.84 (1)	2.37 (2)	3.035 (2)	137 (2)

Symmetry codes: (ii) −x+1, −y+1, −z+1; (v) x, −y+1/2, z−1/2.