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—OCOO distances of 2.395 (3) and 2.359 (3) Å, and a Cd—Oaqua distance of 2.193 (4) Å. The Cd atom lies on a twofold rotation axis.
Supporting information
CCDC reference: 270463
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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]
top
Crystal data top
[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) Å3 | 0.38 × 0.26 × 0.14 mm |
Z = 4 | |
Data collection top
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 top
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.094 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0451P)2 + 8.8641P] where P = (Fo2 + 2Fc2)/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 (Å2) top | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
Cd1—O1 | 2.395 (3) | C1—C2 | 1.510 (6) |
Cd1—O1i | 2.395 (3) | C3—C5 | 1.362 (11) |
Cd1—O2 | 2.359 (3) | C3—C4 | 1.379 (8) |
Cd1—O2i | 2.359 (3) | C4—C5ii | 1.39 (1) |
Cd1—O1W | 2.193 (4) | C5—C4ii | 1.39 (1) |
Cd1—O1Wi | 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—O1i | 131.9 (2) | C1—C2—S1 | 106.7 (3) |
O1—Cd1—O2 | 55.3 (1) | C5—C3—C4 | 122.6 (7) |
O1—Cd1—O2i | 88.8 (1) | C5—C3—O3 | 120.4 (6) |
O1—Cd1—O1W | 131.6 (2) | C4—C3—O3 | 116.8 (8) |
O1—Cd1—O1Wi | 85.2 (1) | C5—C3—S1 | 107.4 (5) |
O1i—Cd1—O2 | 88.8 (1) | C4—C3—S1 | 129.9 (7) |
O1i—Cd1—O2i | 55.3 (1) | C3—C4—C5ii | 117.5 (8) |
O1i—Cd1—O1W | 85.2 (1) | C3—C5—C4ii | 119.9 (6) |
O1i—Cd1—O1Wi | 131.6 (2) | Cd1—O1W—H1W1 | 133 (4) |
O2—Cd1—O2i | 87.1 (2) | Cd1—O1W—H1W2 | 116 (4) |
O2—Cd1—O1W | 106.5 (2) | H1W1—O1W—H1W2 | 111 (2) |
O2i—Cd1—O1W | 138.3 (1) | O3—C2—H2A | 109.6 |
O2—Cd1—O1Wi | 138.3 (1) | C1—C2—H2A | 110.4 |
O2i—Cd1—O1Wi | 106.5 (2) | S1—C2—H2A | 110.4 |
O1W—Cd1—O1Wi | 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) | C5ii—C4—H4 | 121.2 |
O2—C1—C2 | 120.7 (4) | C3—C5—H5 | 120.1 |
O1—C1—C2 | 117.4 (4) | C4ii—C5—H5 | 120.1 |
O3—C2—C1 | 116.6 (5) | | |
| | | |
O1W—Cd1—O1—C1 | −83.7 (3) | O1—C1—C2—O3 | 174.4 (8) |
O1Wi—Cd1—O1—C1 | −168.4 (3) | O2—C1—C2—S1 | −11.9 (6) |
O2i—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) |
O1i—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) |
O1Wi—Cd1—O2—C1 | 23.8 (4) | C2—O3—C3—C4 | 1.5 (16) |
O2i—Cd1—O2—C1 | −88.1 (3) | C2—O3—C3—S1 | 157 (4) |
O1i—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—C5ii | −1 (1) |
Cd1—O1—C1—O2 | 4.4 (4) | O3—C3—C4—C5ii | −175.7 (8) |
Cd1—O1—C1—C2 | −176.0 (4) | S1—C3—C4—C5ii | 176.5 (5) |
C3—O3—C2—C1 | 177.8 (9) | C4—C3—C5—C4ii | 1 (1) |
C3—O3—C2—S1 | −152 (5) | O3—C3—C5—C4ii | 175.6 (8) |
O2—C1—C2—O3 | −6.0 (9) | S1—C3—C5—C4ii | −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) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O1iii | 0.85 (1) | 1.84 (1) | 2.678 (6) | 175 (8) |
O1W—H1W2···O2iv | 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. |