Poly[[μ4-tartrato-cadmium(II)] 0.167-hydrate]

Zhao, L.-Z.; Li, P.; Cao, B.-L.; Ng, S.W.

doi:10.1107/S1600536809016882

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 6| June 2009| Page m629

doi:10.1107/S1600536809016882

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Poly[[μ₄-tartrato-cadmium(II)] 0.167-hydrate]

Li-Zhen Zhao,^a Ping Li,^a Bao-Liang Cao ^a and Seik Weng Ng ^b ^*

^aDepartment of Chemistry, Jining Normal College, Wulanchabu, Inner Mongolia 012000, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 1 May 2009; accepted 5 May 2009; online 14 May 2009)

The title compound, {[Cd(C₄H₄O₆)]·0.167H₂O}_n, adopts a three-dimensional network structure in which each Cd^II ion is chelated by two pairs of carboxylate and hydroxyl O atoms from two tartrate anions, and is additionally linked to two O atoms of two carboxylate groups that are not involved in chelation. The asymmetric unit has four independent cadmium atoms, two of which lie on special positions of 2 site symmetry. The tartrate anions all lie on general positions. All hydroxyl groups are engaged in O—H⋯O hydrogen-bonds, one of which is also bifurcated. The non-coordinating water molecule is situated on a site with half-occupation.

Related literature

For the structure of cadmium tartrate trihydrate, see: González-Silgo et al. (1999 ).

Experimental

Crystal data

[Cd(C₄H₄O₆)]·0.167H₂O
M_r = 263.47
Orthorhombic, C 222₁
a = 10.7901 (4) Å
b = 11.1995 (5) Å
c = 30.588 (1) Å
V = 3696.3 (3) Å³
Z = 24
Mo Kα radiation
μ = 3.53 mm⁻¹
T = 293 K
0.37 × 0.22 × 0.15 mm

Data collection

Bruker APEXII area-detector difractometer diffractometer
Absorption correction: multi-scan (SADABS, Sheldrick, 1996 ) T_min = 0.505, T_max = 0.780 (expected range = 0.382–0.589)
13041 measured reflections
4095 independent reflections
4073 reflections with I > 2σ(I)
R_int = 0.018

Refinement

R[F² > 2σ(F²)] = 0.022
wR(F²) = 0.060
S = 1.02
4095 reflections
308 parameters
6 restraints
H-atom parameters constrained
Δρ_max = 1.34 e Å⁻³
Δρ_min = −1.18 e Å⁻³
Absolute structure: Flack (1983 ), 1733 Friedel pairs
Flack parameter: −0.02 (2)

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3⋯O18ⁱ	0.82	1.96	2.740 (4)	159
O4—H4⋯O10ⁱⁱ	0.82	2.50	3.236 (6)	149
O9—H9⋯O11ⁱⁱⁱ	0.82	2.17	2.797 (5)	134
O9—H9⋯O1w	0.82	2.12	2.68 (2)	125
O10—H10⋯O15ⁱⁱ	0.82	2.15	2.938 (4)	160
O15—H15⋯O1^iv	0.82	2.13	2.717 (4)	128
O16—H16⋯O7^v	0.82	1.84	2.609 (4)	155
O1W—H1W1⋯O14ⁱⁱⁱ	0.82	2.26	3.034 (19)	157
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) $[x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (iii) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]$ ; (iv) $[x-{\script{1\over 2}}, y-{\script{1\over 2}}, z]$ ; (v) x-1, y, z.

Data collection: APEX2 (Bruker, 2007 ); cell refinement: 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: X-SEED (Barbour, 2001 ); software used to prepare material for publication: publCIF (Westrip, 2009 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809016882/ci2796sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809016882/ci2796Isup2.hkl

checkCIF report

Related literature top

For the structure of cadmium tartrate trihydrate, see: González-Silgo et al. (1999).

Experimental top

Cadmium chloride 2.5 hydrate (0.23 g), R,R-tartaric acid (0.48 g), sodium hydroxide (0.39 g), imidazole (0.12 g) and water (0.4 ml) were sealed in a 25-ml Teflon-lined stainless-steel vessel. This was heated at 393 K for 3 d. The colourless crystals found in the cooled vessel were picked out manually.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2009).

Figures top

Fig. 1. Displacement ellipsoid plot (Barbour, 2001) of a portion of polymeric cadmium tartrate 1/6 hydrate at the 70% probability level; H atoms are drawn as spheres of arbitrary radius. The disordered water molecule is not shown.

Poly[[µ₄-tartrato-cadmium(II)] 0.167-hydrate] top

Crystal data top

[Cd(C₄H₄O₆)]·0.167H₂O	F(000) = 3016
M_r = 263.47	D_x = 2.841 Mg m⁻³
Orthorhombic, C222₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2	Cell parameters from 4135 reflections
a = 10.7901 (4) Å	θ = 2.3–27.2°
b = 11.1995 (5) Å	µ = 3.53 mm⁻¹
c = 30.588 (1) Å	T = 293 K
V = 3696.3 (3) Å³	Block, colourless
Z = 24	0.37 × 0.22 × 0.15 mm

Data collection top

Bruker APEXII area-detector difractometer diffractometer	4095 independent reflections
Radiation source: fine-focus sealed tube	4073 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.018
ϕ and ω scans	θ_max = 27.5°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS, Sheldrick, 1996)	h = −13→12
T_min = 0.505, T_max = 0.780	k = −14→14
13041 measured reflections	l = −38→39

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.022	H-atom parameters constrained
wR(F²) = 0.060	w = 1/[σ²(F_o²) + (0.0411P)² + 9.1485P] where P = (F_o² + 2F_c²)/3
S = 1.02	(Δ/σ)_max = 0.001
4095 reflections	Δρ_max = 1.34 e Å⁻³
308 parameters	Δρ_min = −1.18 e Å⁻³
6 restraints	Absolute structure: Flack (1983), 1733 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.02 (2)

Crystal data top

[Cd(C₄H₄O₆)]·0.167H₂O	V = 3696.3 (3) Å³
M_r = 263.47	Z = 24
Orthorhombic, C222₁	Mo Kα radiation
a = 10.7901 (4) Å	µ = 3.53 mm⁻¹
b = 11.1995 (5) Å	T = 293 K
c = 30.588 (1) Å	0.37 × 0.22 × 0.15 mm

Data collection top

Bruker APEXII area-detector difractometer diffractometer	4095 independent reflections
Absorption correction: multi-scan (SADABS, Sheldrick, 1996)	4073 reflections with I > 2σ(I)
T_min = 0.505, T_max = 0.780	R_int = 0.018
13041 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.022	H-atom parameters constrained
wR(F²) = 0.060	Δρ_max = 1.34 e Å⁻³
S = 1.02	Δρ_min = −1.18 e Å⁻³
4095 reflections	Absolute structure: Flack (1983), 1733 Friedel pairs
308 parameters	Absolute structure parameter: −0.02 (2)
6 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	1.0000	0.70141 (4)	0.7500	0.01735 (8)
Cd2	0.95531 (3)	0.81768 (3)	0.578406 (9)	0.02161 (7)
Cd3	0.41091 (3)	0.79800 (2)	0.601933 (8)	0.01865 (7)
Cd4	0.0000	0.19902 (4)	0.7500	0.03003 (11)
O1	1.0079 (3)	0.7619 (3)	0.67881 (10)	0.0233 (6)
O2	1.1079 (3)	0.8548 (3)	0.62512 (10)	0.0302 (7)
O3	1.1495 (3)	0.8566 (3)	0.74078 (9)	0.0208 (6)
H3	1.2130	0.8367	0.7536	0.031*
O4	1.0508 (4)	1.0602 (3)	0.69188 (15)	0.0482 (11)
H4	1.0337	1.0916	0.6684	0.072*
O5	1.3661 (3)	1.0768 (3)	0.72008 (12)	0.0317 (7)
O6	1.1993 (3)	1.1322 (3)	0.75792 (11)	0.0293 (7)
O7	0.9280 (3)	0.6190 (3)	0.58705 (11)	0.0295 (7)
O8	0.8178 (3)	0.4562 (3)	0.57088 (11)	0.0253 (6)
O9	0.7827 (3)	0.7584 (3)	0.53809 (12)	0.0310 (7)
H9	0.7944	0.7771	0.5125	0.047*
O10	0.6037 (3)	0.6797 (2)	0.59740 (9)	0.0195 (5)
H10	0.6630	0.7235	0.6023	0.029*
O11	0.4479 (3)	0.7476 (3)	0.53234 (10)	0.0320 (7)
O12	0.5479 (4)	0.6380 (4)	0.48342 (11)	0.0463 (10)
O13	0.2972 (3)	0.6471 (3)	0.62762 (11)	0.0276 (7)
O14	0.3822 (3)	0.5056 (3)	0.58715 (11)	0.0327 (8)
O15	0.2955 (3)	0.3293 (3)	0.63798 (9)	0.0199 (5)
H15	0.3205	0.2918	0.6592	0.030*
O16	0.0760 (3)	0.4462 (2)	0.61037 (9)	0.0213 (6)
H16	0.0493	0.5109	0.6021	0.032*
O17	−0.0251 (2)	0.3105 (3)	0.67293 (9)	0.0217 (5)
O18	0.1216 (3)	0.3518 (3)	0.72046 (10)	0.0273 (7)
O1W	0.6901 (17)	0.9073 (17)	0.4779 (6)	0.145 (7)	0.50
H1W1	0.7356	0.9133	0.4565	0.218*	0.50
H1W2	0.6878	0.9711	0.4910	0.218*	0.50
C1	1.0921 (4)	0.8279 (3)	0.66460 (12)	0.0178 (7)
C2	1.1821 (3)	0.8874 (3)	0.69695 (12)	0.0160 (7)
H2C	1.2666	0.8599	0.6909	0.019*
C3	1.1755 (4)	1.0224 (4)	0.69036 (15)	0.0257 (9)
H3C	1.2103	1.0423	0.6617	0.031*
C4	1.2533 (4)	1.0834 (3)	0.72602 (13)	0.0220 (8)
C5	0.8399 (4)	0.5650 (4)	0.56782 (13)	0.0168 (7)
C6	0.7517 (4)	0.6364 (3)	0.53935 (12)	0.0174 (7)
H6C	0.7558	0.6047	0.5095	0.021*
C7	0.6197 (3)	0.6243 (3)	0.55551 (12)	0.0160 (7)
H7C	0.6016	0.5390	0.5588	0.019*
C8	0.5297 (4)	0.6755 (4)	0.52122 (13)	0.0234 (8)
C9	0.3210 (4)	0.5408 (4)	0.61868 (13)	0.0191 (8)
C10	0.2672 (3)	0.4479 (3)	0.65126 (12)	0.0155 (7)
H10C	0.3020	0.4622	0.6804	0.019*
C11	0.1258 (4)	0.4612 (3)	0.65322 (13)	0.0168 (7)
H11C	0.1054	0.5415	0.6638	0.020*
C12	0.0704 (4)	0.3690 (3)	0.68453 (12)	0.0175 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.01892 (17)	0.01774 (17)	0.01540 (16)	0.000	−0.00203 (12)	0.000
Cd2	0.02609 (15)	0.01939 (14)	0.01935 (13)	−0.00727 (12)	0.00123 (10)	−0.00092 (10)
Cd3	0.02465 (14)	0.01520 (12)	0.01611 (12)	−0.00012 (11)	−0.00171 (9)	0.00103 (11)
Cd4	0.0214 (2)	0.0270 (2)	0.0417 (2)	0.000	0.00595 (16)	0.000
O1	0.0222 (14)	0.0262 (14)	0.0216 (13)	−0.0078 (12)	−0.0076 (11)	0.0021 (11)
O2	0.0414 (19)	0.0331 (17)	0.0163 (13)	−0.0116 (15)	−0.0006 (12)	−0.0019 (12)
O3	0.0218 (14)	0.0251 (14)	0.0156 (13)	−0.0048 (11)	−0.0076 (10)	0.0027 (11)
O4	0.043 (2)	0.0263 (16)	0.075 (3)	0.0144 (16)	−0.039 (2)	−0.0157 (17)
O5	0.0260 (16)	0.0282 (16)	0.0409 (19)	−0.0114 (13)	0.0012 (14)	−0.0064 (15)
O6	0.0278 (16)	0.0292 (15)	0.0308 (17)	−0.0002 (13)	−0.0033 (12)	−0.0115 (13)
O7	0.0274 (17)	0.0166 (12)	0.0447 (19)	0.0003 (12)	−0.0195 (14)	−0.0032 (13)
O8	0.0229 (14)	0.0149 (13)	0.0383 (18)	0.0001 (12)	−0.0082 (12)	0.0011 (12)
O9	0.0288 (18)	0.0210 (14)	0.0432 (19)	−0.0068 (12)	−0.0084 (14)	0.0166 (13)
O10	0.0226 (13)	0.0196 (12)	0.0162 (11)	0.0005 (11)	−0.0020 (10)	−0.0045 (11)
O11	0.0330 (17)	0.0416 (18)	0.0213 (14)	0.0254 (15)	−0.0083 (13)	−0.0069 (13)
O12	0.047 (2)	0.069 (3)	0.0224 (15)	0.038 (2)	−0.0175 (15)	−0.0207 (16)
O13	0.0279 (16)	0.0182 (14)	0.0366 (17)	−0.0058 (12)	0.0073 (13)	0.0002 (13)
O14	0.042 (2)	0.0219 (14)	0.0345 (17)	−0.0030 (14)	0.0219 (15)	0.0005 (13)
O15	0.0222 (14)	0.0177 (13)	0.0200 (13)	0.0019 (11)	−0.0014 (10)	0.0040 (11)
O16	0.0235 (15)	0.0197 (13)	0.0206 (13)	−0.0014 (11)	−0.0066 (11)	0.0055 (10)
O17	0.0200 (14)	0.0240 (14)	0.0211 (12)	−0.0063 (12)	0.0015 (10)	0.0025 (12)
O18	0.0236 (16)	0.0360 (17)	0.0223 (14)	−0.0060 (13)	−0.0009 (11)	0.0037 (13)
O1W	0.130 (10)	0.170 (10)	0.136 (10)	−0.007 (8)	0.010 (8)	0.065 (8)
C1	0.0201 (17)	0.0161 (16)	0.0172 (16)	−0.0026 (15)	−0.0031 (13)	−0.0002 (14)
C2	0.0157 (16)	0.0166 (17)	0.0156 (17)	−0.0012 (14)	0.0003 (13)	−0.0013 (14)
C3	0.036 (2)	0.0153 (18)	0.026 (2)	−0.0032 (16)	−0.0151 (17)	0.0011 (16)
C4	0.028 (2)	0.0134 (16)	0.0244 (19)	−0.0045 (16)	−0.0079 (16)	0.0042 (15)
C5	0.0158 (18)	0.0179 (17)	0.0167 (17)	0.0023 (14)	−0.0004 (12)	−0.0023 (14)
C6	0.0195 (18)	0.0172 (17)	0.0156 (16)	0.0016 (15)	−0.0008 (13)	0.0016 (13)
C7	0.0149 (18)	0.0166 (16)	0.0165 (17)	0.0009 (14)	−0.0041 (13)	−0.0034 (14)
C8	0.023 (2)	0.027 (2)	0.0199 (17)	0.0100 (17)	−0.0087 (14)	−0.0056 (16)
C9	0.0132 (17)	0.0214 (19)	0.0228 (19)	−0.0043 (15)	−0.0052 (14)	−0.0020 (16)
C10	0.0140 (17)	0.0171 (16)	0.0154 (16)	−0.0027 (14)	−0.0022 (13)	0.0002 (13)
C11	0.0162 (18)	0.0117 (15)	0.0224 (19)	−0.0016 (14)	−0.0006 (13)	−0.0008 (14)
C12	0.0182 (19)	0.0187 (16)	0.0157 (16)	−0.0001 (14)	0.0046 (13)	−0.0041 (14)

Geometric parameters (Å, º) top

Cd1—O5ⁱ	2.207 (3)	O8—Cd3^xi	2.247 (3)
Cd1—O5ⁱⁱ	2.207 (3)	O9—C6	1.408 (5)
Cd1—O1	2.282 (3)	O9—H9	0.82
Cd1—O1ⁱⁱⁱ	2.282 (3)	O10—C7	1.434 (4)
Cd1—O3	2.388 (3)	O10—H10	0.82
Cd1—O3ⁱⁱⁱ	2.388 (3)	O11—C8	1.245 (5)
Cd2—O12^iv	2.196 (3)	O12—C8	1.245 (5)
Cd2—O2	2.220 (3)	O12—Cd2^xii	2.196 (3)
Cd2—O7	2.260 (3)	O13—C9	1.248 (5)
Cd2—O14^v	2.264 (3)	O14—C9	1.233 (5)
Cd2—O9	2.330 (3)	O14—Cd2ⁱ	2.264 (3)
Cd2—O15^v	2.512 (3)	O15—C10	1.422 (5)
Cd3—O13	2.232 (3)	O15—Cd2ⁱ	2.512 (3)
Cd3—O11	2.238 (3)	O15—H15	0.82
Cd3—O8^vi	2.247 (3)	O16—C11	1.426 (4)
Cd3—O17^v	2.283 (3)	O16—Cd3ⁱ	2.449 (3)
Cd3—O16^v	2.449 (3)	O16—H16	0.82
Cd3—O10	2.470 (3)	O17—C12	1.272 (5)
Cd4—O6^vii	2.290 (3)	O17—Cd3ⁱ	2.283 (3)
Cd4—O6^viii	2.290 (3)	O18—C12	1.245 (5)
Cd4—O18	2.338 (3)	O1W—H1W1	0.82
Cd4—O18^ix	2.338 (3)	O1W—H1W2	0.82
Cd4—O4^viii	2.424 (4)	C1—C2	1.538 (5)
Cd4—O4^vii	2.424 (4)	C2—C3	1.526 (5)
O1—C1	1.250 (5)	C2—H2C	0.98
O2—C1	1.257 (5)	C3—C4	1.536 (5)
O3—C2	1.428 (5)	C3—H3C	0.98
O3—H3	0.82	C5—C6	1.518 (5)
O4—C3	1.412 (6)	C6—C7	1.514 (5)
O4—Cd4^x	2.424 (4)	C6—H6C	0.98
O4—H4	0.82	C7—C8	1.540 (5)
O5—C4	1.233 (6)	C7—H7C	0.98
O5—Cd1^v	2.207 (3)	C9—C10	1.554 (5)
O6—C4	1.261 (5)	C10—C11	1.534 (5)
O6—Cd4^x	2.290 (3)	C10—H10C	0.98
O7—C5	1.271 (5)	C11—C12	1.530 (5)
O8—C5	1.246 (5)	C11—H11C	0.98

O5ⁱ—Cd1—O5ⁱⁱ	101.55 (19)	C6—O9—H9	108.1
O5ⁱ—Cd1—O1	79.43 (12)	Cd2—O9—H9	108.1
O5ⁱⁱ—Cd1—O1	123.99 (12)	C7—O10—Cd3	112.6 (2)
O5ⁱ—Cd1—O1ⁱⁱⁱ	123.99 (12)	C7—O10—H10	109.1
O5ⁱⁱ—Cd1—O1ⁱⁱⁱ	79.43 (12)	Cd3—O10—H10	109.1
O1—Cd1—O1ⁱⁱⁱ	145.46 (15)	C8—O11—Cd3	123.4 (3)
O5ⁱ—Cd1—O3	148.58 (11)	C8—O12—Cd2^xii	130.7 (3)
O5ⁱⁱ—Cd1—O3	93.84 (12)	C9—O13—Cd3	122.1 (3)
O1—Cd1—O3	69.28 (10)	C9—O14—Cd2ⁱ	125.2 (3)
O1ⁱⁱⁱ—Cd1—O3	85.51 (10)	C10—O15—Cd2ⁱ	113.8 (2)
O5ⁱ—Cd1—O3ⁱⁱⁱ	93.84 (12)	C10—O15—H15	108.8
O5ⁱⁱ—Cd1—O3ⁱⁱⁱ	148.58 (11)	Cd2ⁱ—O15—H15	108.8
O1—Cd1—O3ⁱⁱⁱ	85.51 (10)	C11—O16—Cd3ⁱ	116.8 (2)
O1ⁱⁱⁱ—Cd1—O3ⁱⁱⁱ	69.28 (9)	C11—O16—H16	108.1
O3—Cd1—O3ⁱⁱⁱ	86.61 (15)	Cd3ⁱ—O16—H16	108.1
O12^iv—Cd2—O2	100.04 (13)	C12—O17—Cd3ⁱ	122.8 (2)
O12^iv—Cd2—O7	112.50 (14)	C12—O18—Cd4	101.8 (3)
O2—Cd2—O7	101.90 (11)	H1W1—O1W—H1W2	109.7
O12^iv—Cd2—O14^v	92.86 (14)	O1—C1—O2	125.1 (4)
O2—Cd2—O14^v	90.47 (13)	O1—C1—C2	119.5 (3)
O7—Cd2—O14^v	148.89 (13)	O2—C1—C2	115.4 (3)
O12^iv—Cd2—O9	88.41 (13)	O3—C2—C3	110.6 (3)
O2—Cd2—O9	170.78 (11)	O3—C2—C1	110.1 (3)
O7—Cd2—O9	71.16 (10)	C3—C2—C1	108.3 (3)
O14^v—Cd2—O9	92.81 (13)	O3—C2—H2C	109.3
O12^iv—Cd2—O15^v	157.71 (14)	C3—C2—H2C	109.3
O2—Cd2—O15^v	91.88 (10)	C1—C2—H2C	109.3
O7—Cd2—O15^v	82.91 (12)	O4—C3—C2	109.7 (4)
O14^v—Cd2—O15^v	68.10 (10)	O4—C3—C4	111.3 (4)
O9—Cd2—O15^v	81.37 (11)	C2—C3—C4	108.8 (3)
O13—Cd3—O11	104.01 (13)	O4—C3—H3C	109.0
O13—Cd3—O8^vi	119.99 (12)	C2—C3—H3C	109.0
O11—Cd3—O8^vi	82.89 (12)	C4—C3—H3C	109.0
O13—Cd3—O17^v	82.97 (11)	O5—C4—O6	126.6 (4)
O11—Cd3—O17^v	150.04 (10)	O5—C4—C3	114.1 (4)
O8^vi—Cd3—O17^v	119.27 (11)	O6—C4—C3	119.4 (4)
O13—Cd3—O16^v	151.21 (11)	O8—C5—O7	125.0 (4)
O11—Cd3—O16^v	98.13 (12)	O8—C5—C6	116.0 (3)
O8^vi—Cd3—O16^v	80.54 (10)	O7—C5—C6	119.0 (4)
O17^v—Cd3—O16^v	68.79 (10)	O9—C6—C7	108.6 (3)
O13—Cd3—O10	94.40 (11)	O9—C6—C5	112.2 (3)
O11—Cd3—O10	70.20 (10)	C7—C6—C5	110.8 (3)
O8^vi—Cd3—O10	140.87 (11)	O9—C6—H6C	108.4
O17^v—Cd3—O10	80.31 (9)	C7—C6—H6C	108.4
O16^v—Cd3—O10	75.93 (9)	C5—C6—H6C	108.4
O6^vii—Cd4—O6^viii	141.86 (17)	O10—C7—C6	111.5 (3)
O6^vii—Cd4—O18	136.50 (11)	O10—C7—C8	111.8 (3)
O6^viii—Cd4—O18	75.69 (12)	C6—C7—C8	109.7 (3)
O6^vii—Cd4—O18^ix	75.69 (12)	O10—C7—H7C	107.9
O6^viii—Cd4—O18^ix	136.50 (11)	C6—C7—H7C	107.9
O18—Cd4—O18^ix	85.92 (17)	C8—C7—H7C	107.9
O6^vii—Cd4—O4^viii	85.73 (13)	O11—C8—O12	125.8 (4)
O6^viii—Cd4—O4^viii	69.85 (11)	O11—C8—C7	120.2 (3)
O18—Cd4—O4^viii	93.37 (14)	O12—C8—C7	114.1 (4)
O18^ix—Cd4—O4^viii	151.60 (11)	O14—C9—O13	125.9 (4)
O6^vii—Cd4—O4^vii	69.85 (11)	O14—C9—C10	119.2 (4)
O6^viii—Cd4—O4^vii	85.73 (13)	O13—C9—C10	114.9 (4)
O18—Cd4—O4^vii	151.60 (11)	O15—C10—C11	108.4 (3)
O18^ix—Cd4—O4^vii	93.37 (14)	O15—C10—C9	111.2 (3)
O4^viii—Cd4—O4^vii	100.2 (2)	C11—C10—C9	109.4 (3)
C1—O1—Cd1	122.3 (2)	O15—C10—H10C	109.3
C1—O2—Cd2	118.2 (3)	C11—C10—H10C	109.3
C2—O3—Cd1	116.9 (2)	C9—C10—H10C	109.3
C2—O3—H3	108.1	O16—C11—C12	110.4 (3)
Cd1—O3—H3	108.1	O16—C11—C10	109.1 (3)
C3—O4—Cd4^x	115.6 (3)	C12—C11—C10	110.3 (3)
C3—O4—H4	108.4	O16—C11—H11C	109.0
Cd4^x—O4—H4	108.4	C12—C11—H11C	109.0
C4—O5—Cd1^v	123.2 (3)	C10—C11—H11C	109.0
C4—O6—Cd4^x	119.6 (3)	O18—C12—O17	121.7 (4)
C5—O7—Cd2	120.8 (3)	O18—C12—C11	118.9 (3)
C5—O8—Cd3^xi	135.9 (3)	O17—C12—C11	119.3 (3)
C6—O9—Cd2	116.9 (2)

O5ⁱ—Cd1—O1—C1	−165.4 (3)	C1—C2—C3—C4	173.4 (3)
O5ⁱⁱ—Cd1—O1—C1	−68.6 (3)	Cd1^v—O5—C4—O6	−23.0 (6)
O1ⁱⁱⁱ—Cd1—O1—C1	57.5 (3)	Cd1^v—O5—C4—C3	158.2 (3)
O3—Cd1—O1—C1	11.7 (3)	Cd4^x—O6—C4—O5	155.8 (3)
O3ⁱⁱⁱ—Cd1—O1—C1	99.8 (3)	Cd4^x—O6—C4—C3	−25.5 (5)
O12^iv—Cd2—O2—C1	−173.2 (3)	O4—C3—C4—O5	−163.6 (4)
O7—Cd2—O2—C1	−57.5 (3)	C2—C3—C4—O5	75.5 (5)
O14^v—Cd2—O2—C1	93.8 (3)	O4—C3—C4—O6	17.6 (5)
O15^v—Cd2—O2—C1	25.7 (3)	C2—C3—C4—O6	−103.4 (4)
O5ⁱ—Cd1—O3—C2	−6.4 (4)	Cd3^xi—O8—C5—O7	−6.2 (7)
O5ⁱⁱ—Cd1—O3—C2	113.2 (3)	Cd3^xi—O8—C5—C6	175.0 (3)
O1—Cd1—O3—C2	−11.8 (2)	Cd2—O7—C5—O8	−179.7 (3)
O1ⁱⁱⁱ—Cd1—O3—C2	−167.7 (3)	Cd2—O7—C5—C6	−0.9 (5)
O3ⁱⁱⁱ—Cd1—O3—C2	−98.3 (3)	Cd2—O9—C6—C7	123.0 (3)
O12^iv—Cd2—O7—C5	−79.3 (4)	Cd2—O9—C6—C5	0.1 (4)
O2—Cd2—O7—C5	174.4 (3)	O8—C5—C6—O9	179.4 (4)
O14^v—Cd2—O7—C5	63.0 (4)	O7—C5—C6—O9	0.5 (5)
O9—Cd2—O7—C5	0.7 (3)	O8—C5—C6—C7	57.8 (5)
O15^v—Cd2—O7—C5	83.9 (3)	O7—C5—C6—C7	−121.1 (4)
O12^iv—Cd2—O9—C6	114.1 (3)	Cd3—O10—C7—C6	136.4 (2)
O7—Cd2—O9—C6	−0.4 (3)	Cd3—O10—C7—C8	13.1 (4)
O14^v—Cd2—O9—C6	−153.1 (3)	O9—C6—C7—O10	−56.7 (4)
O15^v—Cd2—O9—C6	−85.8 (3)	C5—C6—C7—O10	67.0 (4)
O13—Cd3—O10—C7	91.5 (2)	O9—C6—C7—C8	67.8 (4)
O11—Cd3—O10—C7	−11.8 (2)	C5—C6—C7—C8	−168.5 (3)
O8^vi—Cd3—O10—C7	−61.3 (3)	Cd3—O11—C8—O12	174.4 (4)
O17^v—Cd3—O10—C7	173.6 (2)	Cd3—O11—C8—C7	−5.6 (6)
O16^v—Cd3—O10—C7	−116.0 (2)	Cd2^xii—O12—C8—O11	2.3 (9)
O13—Cd3—O11—C8	−80.2 (4)	Cd2^xii—O12—C8—C7	−177.7 (3)
O8^vi—Cd3—O11—C8	160.6 (4)	O10—C7—C8—O11	−6.3 (6)
O17^v—Cd3—O11—C8	20.2 (5)	C6—C7—C8—O11	−130.6 (4)
O16^v—Cd3—O11—C8	81.3 (4)	O10—C7—C8—O12	173.7 (4)
O10—Cd3—O11—C8	9.5 (4)	C6—C7—C8—O12	49.5 (5)
O11—Cd3—O13—C9	41.6 (4)	Cd2ⁱ—O14—C9—O13	167.6 (3)
O8^vi—Cd3—O13—C9	131.4 (3)	Cd2ⁱ—O14—C9—C10	−12.1 (5)
O17^v—Cd3—O13—C9	−108.7 (3)	Cd3—O13—C9—O14	−21.2 (6)
O16^v—Cd3—O13—C9	−97.5 (4)	Cd3—O13—C9—C10	158.5 (2)
O10—Cd3—O13—C9	−29.0 (3)	Cd2ⁱ—O15—C10—C11	132.7 (2)
O6^vii—Cd4—O18—C12	−25.4 (3)	Cd2ⁱ—O15—C10—C9	12.4 (3)
O6^viii—Cd4—O18—C12	130.2 (3)	O14—C9—C10—O15	−1.9 (5)
O18^ix—Cd4—O18—C12	−89.6 (3)	O13—C9—C10—O15	178.3 (3)
O4^viii—Cd4—O18—C12	61.9 (3)	O14—C9—C10—C11	−121.7 (4)
O4^vii—Cd4—O18—C12	−179.1 (3)	O13—C9—C10—C11	58.6 (4)
Cd1—O1—C1—O2	172.9 (3)	Cd3ⁱ—O16—C11—C12	5.5 (4)
Cd1—O1—C1—C2	−10.0 (5)	Cd3ⁱ—O16—C11—C10	126.9 (3)
Cd2—O2—C1—O1	14.3 (6)	O15—C10—C11—O16	−63.9 (4)
Cd2—O2—C1—C2	−162.9 (2)	C9—C10—C11—O16	57.6 (4)
Cd1—O3—C2—C3	130.8 (3)	O15—C10—C11—C12	57.6 (4)
Cd1—O3—C2—C1	11.1 (4)	C9—C10—C11—C12	179.0 (3)
O1—C1—C2—O3	−1.4 (5)	Cd4—O18—C12—O17	1.1 (4)
O2—C1—C2—O3	176.0 (3)	Cd4—O18—C12—C11	−177.6 (3)
O1—C1—C2—C3	−122.5 (4)	Cd3ⁱ—O17—C12—O18	−161.8 (3)
O2—C1—C2—C3	54.9 (5)	Cd3ⁱ—O17—C12—C11	16.8 (5)
Cd4^x—O4—C3—C2	118.3 (3)	O16—C11—C12—O18	164.7 (3)
Cd4^x—O4—C3—C4	−2.1 (5)	C10—C11—C12—O18	44.1 (5)
O3—C2—C3—O4	−69.3 (4)	O16—C11—C12—O17	−14.0 (5)
C1—C2—C3—O4	51.5 (5)	C10—C11—C12—O17	−134.7 (4)
O3—C2—C3—C4	52.7 (5)

Symmetry codes: (i) x−1/2, y−1/2, z; (ii) −x+5/2, y−1/2, −z+3/2; (iii) −x+2, y, −z+3/2; (iv) x+1/2, −y+3/2, −z+1; (v) x+1/2, y+1/2, z; (vi) x−1/2, y+1/2, z; (vii) −x+1, y−1, −z+3/2; (viii) x−1, y−1, z; (ix) −x, y, −z+3/2; (x) x+1, y+1, z; (xi) x+1/2, y−1/2, z; (xii) x−1/2, −y+3/2, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O18^xiii	0.82	1.96	2.740 (4)	159
O4—H4···O10^v	0.82	2.50	3.236 (6)	149
O9—H9···O11^iv	0.82	2.17	2.797 (5)	134
O9—H9···O1w	0.82	2.12	2.68 (2)	125
O10—H10···O15^v	0.82	2.15	2.938 (4)	160
O15—H15···O1ⁱ	0.82	2.13	2.717 (4)	128
O16—H16···O7^xiv	0.82	1.84	2.609 (4)	155
O1W—H1W1···O14^iv	0.82	2.26	3.034 (19)	157

Symmetry codes: (i) x−1/2, y−1/2, z; (iv) x+1/2, −y+3/2, −z+1; (v) x+1/2, y+1/2, z; (xiii) −x+3/2, y+1/2, −z+3/2; (xiv) x−1, y, z.

Experimental details

Crystal data
Chemical formula	[Cd(C₄H₄O₆)]·0.167H₂O
M_r	263.47
Crystal system, space group	Orthorhombic, C222₁
Temperature (K)	293
a, b, c (Å)	10.7901 (4), 11.1995 (5), 30.588 (1)
V (Å³)	3696.3 (3)
Z	24
Radiation type	Mo Kα
µ (mm⁻¹)	3.53
Crystal size (mm)	0.37 × 0.22 × 0.15

Data collection
Diffractometer	Bruker APEXII area-detector difractometer diffractometer
Absorption correction	Multi-scan (SADABS, Sheldrick, 1996)
T_min, T_max	0.505, 0.780
No. of measured, independent and observed [I > 2σ(I)] reflections	13041, 4095, 4073
R_int	0.018
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.022, 0.060, 1.02
No. of reflections	4095
No. of parameters	308
No. of restraints	6
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.34, −1.18
Absolute structure	Flack (1983), 1733 Friedel pairs
Absolute structure parameter	−0.02 (2)

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O18ⁱ	0.82	1.96	2.740 (4)	159
O4—H4···O10ⁱⁱ	0.82	2.50	3.236 (6)	149
O9—H9···O11ⁱⁱⁱ	0.82	2.17	2.797 (5)	134
O9—H9···O1w	0.82	2.12	2.68 (2)	125
O10—H10···O15ⁱⁱ	0.82	2.15	2.938 (4)	160
O15—H15···O1^iv	0.82	2.13	2.717 (4)	128
O16—H16···O7^v	0.82	1.84	2.609 (4)	155
O1W—H1W1···O14ⁱⁱⁱ	0.82	2.26	3.034 (19)	157

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

Acknowledgements

We acknowledge support from the Scientific Research Projects of Higher Education of Inner Mongolia (NJzy08217) and the University of Malaya.

References

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