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In the title coordination polymer, [Cd(C8H5Cl2O3)2(H2O)2]n, each CdII atom lies on an inversion center. The CdII 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 CdII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034106/kj2022sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034106/kj2022Isup2.hkl
Contains datablock I

CCDC reference: 624893

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 top

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)] top
Crystal data top
[Cd(C8H5Cl2O3)2(H2O)2]F(000) = 580
Mr = 588.47Dx = 1.886 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 8098 reflections
a = 17.732 (4) Åθ = 3.0–27.5°
b = 7.2796 (15) ŵ = 1.61 mm1
c = 8.0624 (16) ÅT = 295 K
β = 95.20 (3)°Prism, colorless
V = 1036.4 (4) Å30.36 × 0.25 × 0.18 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2373 independent reflections
Radiation source: fine-focus sealed tube2069 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 2323
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 99
Tmin = 0.620, Tmax = 0.750l = 109
9832 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.067H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0315P)2 + 0.6209P]
where P = (Fo2 + 2Fc2)/3
2373 reflections(Δ/σ)max < 0.001
139 parametersΔρmax = 0.64 e Å3
3 restraintsΔρmin = 0.48 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.03359 (9)
Cl10.19368 (5)0.22155 (11)0.89006 (12)0.0727 (2)
Cl20.03194 (5)0.75657 (18)0.56464 (13)0.0943 (3)
O1W0.39859 (10)0.3625 (2)0.3421 (2)0.0464 (4)
O10.41620 (10)0.5279 (2)0.6954 (2)0.0391 (4)
O20.48058 (10)0.7367 (2)0.8494 (2)0.0462 (4)
O30.31310 (10)0.4832 (2)0.9207 (2)0.0413 (4)
C10.42726 (12)0.6245 (3)0.8233 (3)0.0306 (4)
C20.37555 (13)0.6019 (3)0.9608 (3)0.0392 (5)
C30.25100 (13)0.5549 (3)0.8301 (3)0.0369 (5)
C40.18795 (14)0.4398 (4)0.8072 (3)0.0434 (5)
C50.12080 (17)0.5004 (4)0.7243 (4)0.0554 (7)
C60.11655 (16)0.6760 (5)0.6643 (3)0.0563 (7)
C70.17785 (16)0.7917 (4)0.6833 (3)0.0539 (7)
C80.24551 (15)0.7307 (3)0.7659 (3)0.0454 (5)
H1W10.4165 (16)0.291 (3)0.274 (3)0.070*
H1W20.3614 (12)0.316 (4)0.384 (4)0.070*
H2A0.40490.55471.05890.047*
H2B0.35650.72190.98870.047*
H50.07910.42260.70960.067*
H70.17420.91060.64100.065*
H80.28720.80860.77800.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03269 (13)0.02957 (13)0.03889 (14)0.00193 (8)0.00543 (9)0.00475 (8)
Cl10.0770 (5)0.0473 (4)0.0929 (6)0.0240 (4)0.0035 (4)0.0102 (4)
Cl20.0592 (5)0.1381 (10)0.0836 (6)0.0305 (5)0.0049 (5)0.0101 (6)
O1W0.0498 (10)0.0424 (10)0.0466 (10)0.0037 (8)0.0026 (8)0.0070 (7)
O10.0417 (9)0.0368 (9)0.0392 (8)0.0000 (6)0.0064 (7)0.0086 (6)
O20.0446 (9)0.0406 (9)0.0558 (10)0.0118 (7)0.0185 (8)0.0158 (8)
O30.0383 (9)0.0390 (9)0.0468 (9)0.0058 (6)0.0058 (7)0.0030 (7)
C10.0324 (10)0.0251 (9)0.0344 (10)0.0040 (7)0.0036 (8)0.0007 (8)
C20.0379 (12)0.0442 (13)0.0356 (11)0.0063 (9)0.0041 (9)0.0040 (9)
C30.0363 (11)0.0395 (11)0.0362 (11)0.0040 (9)0.0107 (9)0.0043 (9)
C40.0444 (13)0.0420 (12)0.0449 (13)0.0093 (10)0.0107 (11)0.0048 (10)
C50.0392 (14)0.073 (2)0.0542 (15)0.0105 (12)0.0069 (12)0.0094 (13)
C60.0441 (14)0.078 (2)0.0474 (14)0.0119 (13)0.0061 (12)0.0007 (13)
C70.0610 (17)0.0539 (16)0.0486 (14)0.0109 (13)0.0142 (13)0.0069 (12)
C80.0470 (13)0.0426 (13)0.0481 (13)0.0038 (10)0.0125 (11)0.0010 (10)
Geometric parameters (Å, º) top
Cd1—O12.2703 (17)O3—C31.369 (3)
Cd1—O2i2.2784 (16)C1—C21.510 (3)
Cd1—O1W2.3325 (18)C2—H2A0.9700
Cl1—C41.723 (3)C2—H2B0.9700
Cl2—C61.738 (3)C3—C41.396 (3)
O1—C11.249 (2)C3—C81.380 (3)
O2—C11.253 (3)C4—C51.384 (4)
Cd1—O1ii2.2703 (17)C5—C61.367 (4)
Cd1—O2iii2.2784 (16)C5—H50.9300
Cd1—O1Wii2.3325 (18)C6—C71.373 (4)
O1W—H1W10.839 (10)C7—C81.392 (4)
O1W—H1W20.837 (10)C7—H70.9300
O2—Cd1iv2.2784 (16)C8—H80.9300
O3—C21.419 (3)
O1ii—Cd1—O1180O3—C3—C4115.9 (2)
O1—Cd1—O2iii102.57 (6)C1—O1—Cd1124.03 (14)
O1—Cd1—O2i77.43 (6)C1—O2—Cd1iv135.49 (14)
O1—Cd1—O1Wii95.95 (6)C1—C2—H2A108.7
O1—Cd1—O1W84.05 (6)C1—C2—H2B108.7
O2i—Cd1—O2iii180C3—O3—C2117.55 (18)
O1W—Cd1—O2i90.10 (7)C3—C4—Cl1119.0 (2)
O1W—Cd1—O2iii89.90 (7)C3—C8—C7120.3 (2)
O1Wii—Cd1—O1W180C3—C8—H8119.9
Cd1—O1W—H1W1108 (2)C4—C5—H5120.4
Cd1—O1W—H1W2123 (2)C5—C4—C3121.1 (3)
O1ii—Cd1—O2iii77.43 (6)C5—C4—Cl1119.9 (2)
O1ii—Cd1—O2i102.57 (6)C5—C6—C7121.1 (3)
O1ii—Cd1—O1Wii84.05 (6)C5—C6—Cl2119.8 (2)
O1ii—Cd1—O1W95.95 (6)C6—C5—C4119.1 (3)
O1—C1—O2124.4 (2)C6—C5—H5120.4
O1—C1—C2118.97 (19)C6—C7—C8119.8 (3)
O2i—Cd1—O1Wii89.90 (7)C6—C7—H7120.1
O2iii—Cd1—O1Wii90.10 (7)C7—C6—Cl2119.1 (2)
O2—C1—C2116.57 (19)C7—C8—H8119.9
O3—C2—C1114.39 (18)C8—C3—C4118.6 (2)
O3—C2—H2A108.7C8—C7—H7120.1
O3—C2—H2B108.7H2A—C2—H2B107.6
O3—C3—C8125.4 (2)H1W1—O1W—H1W2111.9 (16)
Cd1—O1—C1—O210.1 (3)O1Wii—Cd1—O1—C112.15 (17)
Cd1—O1—C1—C2167.37 (15)O1W—Cd1—O1—C1167.85 (17)
Cd1iv—O2—C1—O1153.04 (17)C2—O3—C3—C4173.9 (2)
Cd1iv—O2—C1—C229.5 (3)C2—O3—C3—C83.9 (3)
Cl1—C4—C5—C6177.8 (2)C3—O3—C2—C182.0 (2)
Cl2—C6—C7—C8178.6 (2)C3—C4—C5—C60.1 (4)
O1—C1—C2—O36.5 (3)C4—C3—C8—C71.2 (4)
O2i—Cd1—O1—C1100.72 (17)C4—C5—C6—Cl2178.3 (2)
O2iii—Cd1—O1—C179.28 (17)C4—C5—C6—C70.8 (4)
O2—C1—C2—O3175.84 (19)C5—C6—C7—C80.5 (4)
O3—C3—C4—Cl10.9 (3)C6—C7—C8—C30.6 (4)
O3—C3—C4—C5177.0 (2)C8—C3—C4—Cl1178.85 (18)
O3—C3—C8—C7176.5 (2)C8—C3—C4—C50.9 (4)
Symmetry codes: (i) x+1, y1/2, z+3/2; (ii) x+1, y+1, z+1; (iii) x, y+3/2, z1/2; (iv) x+1, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O1v0.84 (1)2.41 (2)3.105 (2)141 (2)
O1W—H1W1···O2ii0.84 (1)2.17 (2)2.845 (3)138 (2)
O1W—H1W2···Cl1v0.84 (1)2.99 (2)3.739 (2)150 (3)
O1W—H1W2···O3v0.84 (1)2.37 (2)3.035 (2)137 (2)
Symmetry codes: (ii) x+1, y+1, z+1; (v) x, y+1/2, z1/2.
 

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