catena-Poly[[diaqua­cadmium(II)]-μ-4-(carboxylato­methyl­sulfanyl)phenoxyacetato]

The dicarboxyl­ate dianion in the polymeric title compound, [Cd(C₁₀H₈O₃S)(H₂O)₂]_n, links diaqua­cadmium(II) units into a zigzag chain. Adjacent chains are linked by hydrogen bonds into a layered structure. The coordination geometry of the Cd atom is octa­hedral, with Cd—O_COO distances of 2.395 (3) and 2.359 (3) Å, and a Cd—O_aqua distance of 2.193 (4) Å. The Cd atom lies on a twofold rotation axis.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.009 Å
• Disorder in main residue
• R factor = 0.035
• wR factor = 0.094
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.82(5), Rep   0.840(10) ......       5.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.82(5), Rep   0.840(10) ......       5.00 su-Rat
              O1W  -H2#     1.555   1.555

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               1332
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1428
           Completeness (_total/calc)             93.28%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O3
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C4     ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C5     ...       1.36 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT732_ALERT_1_C Angle   Calc      113(5), Rep      111(2) ......       2.50 su-Rat
              H1W1 -O1W  -H1W2    1.555   1.555   1.555

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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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.

catena-Poly[[diaquacadmium(II)]-µ-4-(carboxylatomethylsulfanyl)phenyoxyacetato]

Crystal data

[Cd(C10H8O3S)(H2O)2]	F(000) = 768
Mr = 388.66	Dx = 2.084 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 5056 reflections
a = 11.991 (2) Å	θ = 3.4–27.5°
b = 5.486 (1) Å	µ = 1.96 mm^−1
c = 18.894 (4) Å	T = 293 K
β = 94.64 (3)°	Block, colourless
V = 1238.8 (4) Å^3	0.38 × 0.26 × 0.14 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1332 independent reflections
Radiation source: fine-focus sealed tube	1269 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −15→15
Tmin = 0.556, Tmax = 0.771	k = −6→7
5107 measured reflections	l = −24→24

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.094	H atoms treated by a mixture of independent and constrained refinement
S = 1.11	w = 1/[σ^2(Fo^2) + (0.0451P)^2 + 8.8641P] where P = (Fo^2 + 2Fc^2)/3
1332 reflections	(Δ/σ)max = 0.001
96 parameters	Δρmax = 0.78 e Å^−3
23 restraints	Δρmin = −0.55 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.5000	0.19755 (9)	0.7500	0.0294 (2)
S1	0.3985 (2)	0.9219 (7)	0.5942 (2)	0.0417 (7)	0.50
O1W	0.6017 (3)	−0.0870 (8)	0.7051 (3)	0.054 (1)
O1	0.3245 (3)	0.3756 (7)	0.7082 (2)	0.035 (1)
O2	0.4778 (3)	0.5091 (6)	0.6640 (2)	0.031 (1)
O3	0.3646 (9)	0.894 (2)	0.5887 (7)	0.042 (1)	0.50
C1	0.3740 (4)	0.5209 (8)	0.6693 (2)	0.027 (1)
C2	0.3036 (4)	0.7104 (9)	0.6287 (2)	0.031 (1)
C3	0.3060 (5)	1.089 (1)	0.5438 (3)	0.060 (2)
C4	0.1909 (5)	1.094 (2)	0.5422 (3)	0.061 (2)
C5	0.3650 (5)	1.238 (2)	0.5029 (3)	0.060 (2)
H1W1	0.671 (1)	−0.11 (1)	0.707 (3)	0.065*
H1W2	0.566 (4)	−0.19 (1)	0.681 (3)	0.065*
H2A	0.2553	0.7928	0.6598	0.037*
H2B	0.2573	0.6348	0.5903	0.037*
H4	0.1521	0.9899	0.5702	0.073*
H5	0.4427	1.2271	0.5052	0.072*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0225 (2)	0.0195 (3)	0.0456 (3)	0.000	0.0002 (2)	0.000
S1	0.029 (2)	0.048 (2)	0.047 (1)	0.013 (2)	−0.0059 (14)	0.015 (1)
O1W	0.028 (2)	0.038 (2)	0.098 (3)	−0.008 (2)	0.016 (2)	−0.030 (2)
O1	0.029 (2)	0.030 (2)	0.045 (2)	−0.002 (2)	0.001 (1)	0.011 (1)
O2	0.026 (2)	0.026 (2)	0.041 (2)	−0.001 (1)	0.000 (1)	0.001 (1)
O3	0.029 (2)	0.048 (2)	0.047 (1)	0.013 (2)	−0.006 (1)	0.015 (1)
C1	0.030 (2)	0.019 (2)	0.031 (2)	−0.002 (2)	−0.003 (2)	−0.001 (2)
C2	0.026 (2)	0.031 (2)	0.035 (2)	0.002 (2)	0.000 (2)	0.008 (2)
C3	0.037 (3)	0.096 (5)	0.047 (3)	0.019 (3)	−0.007 (2)	−0.031 (3)
C4	0.035 (3)	0.094 (5)	0.052 (3)	0.014 (3)	−0.005 (2)	−0.027 (3)
C5	0.030 (2)	0.090 (5)	0.058 (3)	0.019 (3)	−0.005 (2)	−0.029 (3)

Geometric parameters (Å, º)

Cd1—O1	2.395 (3)	C1—C2	1.510 (6)
Cd1—O1^i	2.395 (3)	C3—C5	1.362 (11)
Cd1—O2	2.359 (3)	C3—C4	1.379 (8)
Cd1—O2^i	2.359 (3)	C4—C5^ii	1.39 (1)
Cd1—O1W	2.193 (4)	C5—C4^ii	1.39 (1)
Cd1—O1W^i	2.193 (4)	O1W—H1W1	0.84 (1)
S1—C3	1.674 (6)	O1W—H1W2	0.84 (1)
S1—C2	1.785 (5)	C2—H2A	0.97
O1—C1	1.264 (5)	C2—H2B	0.97
O2—C1	1.258 (6)	C4—H4	0.93
O3—C2	1.486 (8)	C5—H5	0.93
O3—C3	1.502 (9)
O1—Cd1—O1^i	131.9 (2)	C1—C2—S1	106.7 (3)
O1—Cd1—O2	55.3 (1)	C5—C3—C4	122.6 (7)
O1—Cd1—O2^i	88.8 (1)	C5—C3—O3	120.4 (6)
O1—Cd1—O1W	131.6 (2)	C4—C3—O3	116.8 (8)
O1—Cd1—O1W^i	85.2 (1)	C5—C3—S1	107.4 (5)
O1^i—Cd1—O2	88.8 (1)	C4—C3—S1	129.9 (7)
O1^i—Cd1—O2^i	55.3 (1)	C3—C4—C5^ii	117.5 (8)
O1^i—Cd1—O1W	85.2 (1)	C3—C5—C4^ii	119.9 (6)
O1^i—Cd1—O1W^i	131.6 (2)	Cd1—O1W—H1W1	133 (4)
O2—Cd1—O2^i	87.1 (2)	Cd1—O1W—H1W2	116 (4)
O2—Cd1—O1W	106.5 (2)	H1W1—O1W—H1W2	111 (2)
O2^i—Cd1—O1W	138.3 (1)	O3—C2—H2A	109.6
O2—Cd1—O1W^i	138.3 (1)	C1—C2—H2A	110.4
O2^i—Cd1—O1W^i	106.5 (2)	S1—C2—H2A	110.4
O1W—Cd1—O1W^i	89.3 (2)	O3—C2—H2B	100.7
C3—S1—C2	98.6 (3)	C1—C2—H2B	110.4
C1—O1—Cd1	90.4 (3)	S1—C2—H2B	110.4
C1—O2—Cd1	92.2 (3)	H2A—C2—H2B	108.6
C2—O3—C3	122.8 (8)	C3—C4—H4	121.2
O2—C1—O1	121.9 (4)	C5^ii—C4—H4	121.2
O2—C1—C2	120.7 (4)	C3—C5—H5	120.1
O1—C1—C2	117.4 (4)	C4^ii—C5—H5	120.1
O3—C2—C1	116.6 (5)
O1W—Cd1—O1—C1	−83.7 (3)	O1—C1—C2—O3	174.4 (8)
O1W^i—Cd1—O1—C1	−168.4 (3)	O2—C1—C2—S1	−11.9 (6)
O2^i—Cd1—O1—C1	84.9 (3)	O1—C1—C2—S1	168.5 (4)
O2—Cd1—O1—C1	−2.4 (2)	C3—S1—C2—O3	21 (4)
O1^i—Cd1—O1—C1	46.6 (2)	C3—S1—C2—C1	173.0 (4)
O1W—Cd1—O2—C1	132.0 (3)	C2—O3—C3—C5	−173.7 (9)
O1W^i—Cd1—O2—C1	23.8 (4)	C2—O3—C3—C4	1.5 (16)
O2^i—Cd1—O2—C1	−88.1 (3)	C2—O3—C3—S1	157 (4)
O1^i—Cd1—O2—C1	−143.3 (3)	C2—S1—C3—C5	−169.9 (5)
O1—Cd1—O2—C1	2.5 (2)	C2—S1—C3—C4	12.7 (8)
Cd1—O2—C1—O1	−4.5 (4)	C2—S1—C3—O3	−16 (3)
Cd1—O2—C1—C2	175.9 (4)	C5—C3—C4—C5^ii	−1 (1)
Cd1—O1—C1—O2	4.4 (4)	O3—C3—C4—C5^ii	−175.7 (8)
Cd1—O1—C1—C2	−176.0 (4)	S1—C3—C4—C5^ii	176.5 (5)
C3—O3—C2—C1	177.8 (9)	C4—C3—C5—C4^ii	1 (1)
C3—O3—C2—S1	−152 (5)	O3—C3—C5—C4^ii	175.6 (8)
O2—C1—C2—O3	−6.0 (9)	S1—C3—C5—C4^ii	−177.1 (5)

Symmetry codes: (i) −x+1, y, −z+3/2; (ii) −x+1/2, −y+5/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O1^iii	0.85 (1)	1.84 (1)	2.678 (6)	175 (8)
O1W—H1W2···O2^iv	0.84 (1)	1.95 (3)	2.743 (6)	157 (8)

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