catena-Poly[[aqua­(imidazole)­cadmium(II)]-μ3-benzene-1,3-dicarboxyl­ato]

Zeng, Z.; Xu, H.

doi:10.1107/S1600536810022117

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 7| July 2010| Page m794

doi:10.1107/S1600536810022117

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catena-Poly[[aqua(imidazole)cadmium(II)]-μ₃-benzene-1,3-dicarboxylato]

Zhengfang Zeng ^a and Hongyan Xu ^b ^*

^aSchool of Sciences, Nanchang University, Nanchang, Jiangxi 330031, People's Republic of China, and ^bFujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China
^*Correspondence e-mail: hongyan@fjirsm.ac.cn

(Received 21 April 2010; accepted 9 June 2010; online 16 June 2010)

In the title compound, [Cd(C₈H₄O₄)(C₃H₄N₂)(H₂O)]_n, the Cd^II ion is seven-coordinated by five O atoms from three crystallographically independent benzene-1,3-carboxylate ligands, one N atom from the imidazole ligand and one coordinated water molecule. Neighboring Cd^II ions are bridged by the benzene-1,3-dicarboxylate ligands, forming a zigzag polymeric chain structure. These chains are further extended into a three-dimensional supramolecular structure through O—H⋯O and N—H⋯O hydrogen bonds.

Related literature

For the synthesis, see: Yaghi et al. (1998 ). For related structures, see: Ma et al. (2008 ); Wang et al. (2008 ).

Experimental

Crystal data

[Cd(C₈H₄O₄)(C₃H₄N₂)(H₂O)]
M_r = 362.61
Triclinic, $[P \overline 1]$
a = 8.2616 (8) Å
b = 8.3138 (8) Å
c = 10.235 (1) Å
α = 67.017 (2)°
β = 68.176 (2)°
γ = 81.054 (2)°
V = 600.76 (10) Å³
Z = 2
Mo Kα radiation
μ = 1.84 mm⁻¹
T = 293 K
0.27 × 0.18 × 0.06 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.536, T_max = 1.000
3166 measured reflections
2086 independent reflections
2049 reflections with I > 2σ(I)
R_int = 0.019

Refinement

R[F² > 2σ(F²)] = 0.028
wR(F²) = 0.072
S = 1.15
2086 reflections
184 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.41 e Å⁻³
Δρ_min = −0.79 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—N1	2.216 (3)
Cd1—O3ⁱ	2.251 (3)
Cd1—O2ⁱⁱ	2.311 (3)
Cd1—O5	2.394 (3)
Cd1—O1	2.413 (3)
Cd1—O1ⁱⁱ	2.626 (3)
Cd1—O4ⁱ	2.663 (3)
Symmetry codes: (i) -x, -y+1, -z+1; (ii) -x, -y+1, -z+2.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O2ⁱⁱⁱ	0.84 (8)	2.07 (8)	2.809 (4)	146 (7)
O5—H5B⋯O3^iv	0.87 (8)	1.96 (8)	2.786 (4)	158 (7)
N2—H2⋯O4^v	0.85 (7)	2.00 (7)	2.854 (5)	175 (6)
Symmetry codes: (iii) x, y-1, z; (iv) x, y-1, z+1; (v) x+1, y, z.

Data collection: SMART (Siemens, 1996 ); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810022117/lx2148sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810022117/lx2148Isup2.hkl

checkCIF report

Comment top

In recent years, considerable effort was paied in the study of metal-organic hybrid materials with the extended supermolecular framework structures, owing to their intriguing network topologies and potential application in adsorption, molecular recognition, catalysis and maganetism (Yaghi et al., 1998 ). Currently, carboxylic acids have been widely used as polydentate and bridging ligands since they can bind metal ions in diverse modes and play an important role in adjusting verious topologies structures. A number of promising supramolecular complexes have been designed and constructed by using carboxylic acids as favorable conditions. (Ma et al., 2008; Wang et al., 2008). In this paper, we report the synthesis and structural characterzation of the title compound in which the isophthalic acid ligand displayed its good coordination ability and diverse coordination modes.

The Cd^II ion is six-coordinated by four O atoms from three crystallographically independent benzene-1,3- dicarboxylate ligands and one N atom from the chelating imidazole ligand and one coordinated water molecule (Fig. 1 & Table 1). The neighboring Cdⁱ ion is bridged by the benzene-1, 3-dicarboxylate ligands to form a one-dimensional chain structure. In the crystal structure, the adjacent chains are linked via O–H···O and N–H···O hydrogen bonds (Fig. 2 & Table 2) resulting in the formation of a three dimensional supramolecular structure.

Related literature top

For the synthesis, see: Yaghi et al. (1998). For related structures, see: Ma et al. (2008); Wang et al. (2008).

Experimental top

A 10 ml aqueous solution of imidazole (0.014 g, 0.20 mmol) and isophthalic acid (0.034 g,0.020 mmol) was slowly added into cadmium nitrate (0.062 g, 0.20 mmol) solution in methanol (10 ml), and the mixed solution was stirred for 20 min and then was heated in a 30 ml Teflon-line autoclave under autogeneous pressure at 423 K for 3 d. After cooling to room temperature, colorless block crystals were obtained. (yield 38%).

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of (I), with atom labels and 50% probability displacement ellipsoids for non-H atoms. [Symmetry codes: (i) -x, -y+1, -z+2; (ii) -x, -y+1, -z+1; (iii) x, y, z+1.]
	Fig. 2. The crystal packing of (I), showing one layer of molecules connected by O–H···O hydrogen bonds (dashed lines). H atoms not involved in hydrogen bonding have been omitted. [Symmetry codes: (i) x, y-1 , z; (ii) x, y-1, z+1; (iii) x+1, y, z; (iv) -x, -y+1, -z+1; (v) -x, -y+1, -z+2.]

catena-Poly[[aqua(imidazole)cadmium(II)]-µ₃-benzene-1,3-dicarboxylato] top

Crystal data top

[Cd(C₈H₄O₄)(C₃H₄N₂)(H₂O)]	Z = 2
M_r = 362.61	F(000) = 356
Triclinic, P1	D_x = 2.005 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.2616 (8) Å	Cell parameters from 3126 reflections
b = 8.3138 (8) Å	θ = 3.3–27.5°
c = 10.235 (1) Å	µ = 1.84 mm⁻¹
α = 67.017 (2)°	T = 293 K
β = 68.176 (2)°	Block, yellow
γ = 81.054 (2)°	0.27 × 0.18 × 0.06 mm
V = 600.76 (10) Å³

Data collection top

Bruker APEX CCD diffractometer	2086 independent reflections
Radiation source: fine-focus sealed tube	2049 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.019
Detector resolution: 10 pixels mm^-1	θ_max = 25.0°, θ_min = 2.3°
ω scans	h = −9→9
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −9→4
T_min = 0.536, T_max = 1.000	l = −12→11
3166 measured reflections

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)] = 0.028	Hydrogen site location: difference Fourier map
wR(F²) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.15	w = 1/[σ²(F_o²) + (0.0315P)² + 1.1125P] where P = (F_o² + 2F_c²)/3
2086 reflections	(Δ/σ)_max < 0.001
184 parameters	Δρ_max = 0.41 e Å⁻³
0 restraints	Δρ_min = −0.79 e Å⁻³

Crystal data top

[Cd(C₈H₄O₄)(C₃H₄N₂)(H₂O)]	γ = 81.054 (2)°
M_r = 362.61	V = 600.76 (10) Å³
Triclinic, P1	Z = 2
a = 8.2616 (8) Å	Mo Kα radiation
b = 8.3138 (8) Å	µ = 1.84 mm⁻¹
c = 10.235 (1) Å	T = 293 K
α = 67.017 (2)°	0.27 × 0.18 × 0.06 mm
β = 68.176 (2)°

Data collection top

Bruker APEX CCD diffractometer	2086 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2049 reflections with I > 2σ(I)
T_min = 0.536, T_max = 1.000	R_int = 0.019
3166 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.028	0 restraints
wR(F²) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.15	Δρ_max = 0.41 e Å⁻³
2086 reflections	Δρ_min = −0.79 e Å⁻³
184 parameters

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq
Cd1	0.08672 (3)	0.32297 (3)	0.90289 (3)	0.02898 (11)
O1	−0.0532 (4)	0.6070 (4)	0.8593 (3)	0.0337 (6)
O2	0.0672 (4)	0.8334 (4)	0.8475 (3)	0.0382 (6)
O3	0.1082 (4)	0.7617 (4)	0.1628 (3)	0.0347 (6)
O4	−0.1232 (4)	0.6718 (4)	0.3685 (3)	0.0405 (7)
O5	0.2389 (4)	0.0533 (4)	0.9029 (4)	0.0414 (7)
H5A	0.209 (10)	0.017 (10)	0.849 (9)	0.10 (2)*
H5B	0.211 (10)	−0.024 (10)	0.994 (9)	0.10 (3)*
N1	0.3422 (4)	0.4507 (4)	0.8114 (4)	0.0340 (7)
N2	0.5999 (5)	0.5524 (5)	0.6516 (4)	0.0453 (9)
H2	0.687 (9)	0.587 (9)	0.570 (8)	0.08 (2)*
C1	0.0393 (5)	0.7429 (5)	0.7840 (4)	0.0272 (7)
C2	0.1174 (5)	0.7962 (5)	0.6165 (4)	0.0255 (7)
C3	0.2660 (5)	0.8979 (5)	0.5366 (4)	0.0325 (8)
H3	0.3153	0.9372	0.5868	0.039*
C4	0.3406 (5)	0.9406 (6)	0.3814 (5)	0.0398 (9)
H4	0.4428	1.0048	0.3284	0.048*
C5	0.2642 (5)	0.8885 (5)	0.3047 (4)	0.0333 (8)
H5	0.3145	0.9184	0.2006	0.040*
C8	0.0251 (5)	0.7384 (5)	0.3016 (4)	0.0293 (8)
C7	0.0420 (4)	0.7439 (4)	0.5394 (4)	0.0248 (7)
H7	−0.0575	0.6757	0.5930	0.030*
C11	0.4652 (6)	0.4570 (6)	0.6844 (5)	0.0425 (10)
H11	0.4592	0.4010	0.6235	0.051*
C10	0.4032 (6)	0.5481 (6)	0.8641 (5)	0.0436 (10)
H10	0.3441	0.5688	0.9532	0.052*
C9	0.5632 (6)	0.6097 (7)	0.7663 (6)	0.0488 (11)
H9	0.6338	0.6779	0.7762	0.059*
C6	0.1121 (5)	0.7914 (5)	0.3837 (4)	0.0261 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.03179 (17)	0.03293 (17)	0.02429 (16)	−0.01047 (11)	−0.00754 (11)	−0.01069 (12)
O1	0.0381 (15)	0.0359 (15)	0.0243 (13)	−0.0070 (12)	−0.0089 (11)	−0.0074 (11)
O2	0.0528 (17)	0.0447 (16)	0.0260 (13)	−0.0095 (13)	−0.0144 (12)	−0.0175 (12)
O3	0.0442 (15)	0.0420 (15)	0.0236 (13)	−0.0069 (12)	−0.0114 (11)	−0.0154 (11)
O4	0.0422 (16)	0.0530 (18)	0.0302 (14)	−0.0195 (13)	−0.0118 (12)	−0.0125 (13)
O5	0.0440 (17)	0.0385 (16)	0.0405 (17)	−0.0083 (13)	−0.0105 (14)	−0.0137 (15)
N1	0.0310 (16)	0.0374 (18)	0.0328 (17)	−0.0080 (13)	−0.0085 (13)	−0.0114 (14)
N2	0.0336 (19)	0.055 (2)	0.039 (2)	−0.0110 (17)	−0.0046 (16)	−0.0120 (18)
C1	0.0274 (18)	0.0310 (19)	0.0236 (17)	−0.0004 (14)	−0.0103 (14)	−0.0091 (15)
C2	0.0289 (18)	0.0254 (17)	0.0223 (17)	−0.0011 (14)	−0.0100 (14)	−0.0073 (14)
C3	0.036 (2)	0.042 (2)	0.0276 (19)	−0.0122 (16)	−0.0133 (16)	−0.0137 (16)
C4	0.033 (2)	0.053 (3)	0.032 (2)	−0.0214 (18)	−0.0048 (16)	−0.0118 (18)
C5	0.035 (2)	0.042 (2)	0.0202 (17)	−0.0076 (16)	−0.0060 (15)	−0.0092 (16)
C8	0.038 (2)	0.0273 (18)	0.0267 (18)	−0.0028 (15)	−0.0152 (16)	−0.0089 (15)
C7	0.0250 (17)	0.0278 (17)	0.0220 (17)	−0.0045 (13)	−0.0084 (13)	−0.0075 (14)
C11	0.040 (2)	0.050 (3)	0.040 (2)	−0.0124 (19)	−0.0100 (18)	−0.017 (2)
C10	0.036 (2)	0.057 (3)	0.042 (2)	−0.0128 (19)	−0.0100 (18)	−0.021 (2)
C9	0.040 (2)	0.057 (3)	0.054 (3)	−0.017 (2)	−0.015 (2)	−0.020 (2)
C6	0.0285 (18)	0.0281 (18)	0.0248 (17)	−0.0013 (14)	−0.0113 (14)	−0.0105 (14)

Geometric parameters (Å, º) top

Cd1—N1	2.216 (3)	N2—H2	0.85 (7)
Cd1—O3ⁱ	2.251 (3)	C1—C2	1.492 (5)
Cd1—O2ⁱⁱ	2.311 (3)	C2—C7	1.384 (5)
Cd1—O5	2.394 (3)	C2—C3	1.388 (5)
Cd1—O1	2.413 (3)	C3—C4	1.389 (5)
Cd1—O1ⁱⁱ	2.626 (3)	C3—H3	0.9300
Cd1—O4ⁱ	2.663 (3)	C4—C5	1.387 (6)
O1—C1	1.266 (5)	C4—H4	0.9300
O2—C1	1.260 (4)	C5—C6	1.391 (5)
O3—C8	1.276 (4)	C5—H5	0.9300
O4—C8	1.252 (5)	C8—C6	1.501 (5)
O5—H5A	0.84 (8)	C7—C6	1.387 (5)
O5—H5B	0.87 (8)	C7—H7	0.9300
N1—C11	1.306 (5)	C11—H11	0.9300
N1—C10	1.368 (5)	C10—C9	1.356 (6)
N2—C11	1.330 (6)	C10—H10	0.9300
N2—C9	1.351 (6)	C9—H9	0.9300

N1—Cd1—O3ⁱ	143.34 (11)	C9—N2—H2	124 (4)
N1—Cd1—O2ⁱⁱ	127.43 (11)	O2—C1—O1	121.5 (3)
O3ⁱ—Cd1—O2ⁱⁱ	88.49 (10)	O2—C1—C2	119.4 (3)
N1—Cd1—O5	88.63 (11)	O1—C1—C2	119.1 (3)
O3ⁱ—Cd1—O5	87.33 (11)	C7—C2—C3	119.4 (3)
O2ⁱⁱ—Cd1—O5	85.20 (11)	C7—C2—C1	120.0 (3)
N1—Cd1—O1	89.20 (11)	C3—C2—C1	120.5 (3)
O3ⁱ—Cd1—O1	89.03 (10)	C2—C3—C4	119.7 (3)
O2ⁱⁱ—Cd1—O1	103.25 (10)	C2—C3—H3	120.2
O5—Cd1—O1	170.71 (11)	C4—C3—H3	120.2
N1—Cd1—O1ⁱⁱ	83.08 (10)	C5—C4—C3	120.6 (4)
O3ⁱ—Cd1—O1ⁱⁱ	131.61 (9)	C5—C4—H4	119.7
O2ⁱⁱ—Cd1—O1ⁱⁱ	52.58 (9)	C3—C4—H4	119.7
O5—Cd1—O1ⁱⁱ	112.79 (11)	C4—C5—C6	119.8 (3)
O1—Cd1—O1ⁱⁱ	75.89 (9)	C4—C5—H5	120.1
N1—Cd1—O4ⁱ	91.00 (10)	C6—C5—H5	120.1
O3ⁱ—Cd1—O4ⁱ	52.54 (9)	O4—C8—O3	121.5 (3)
O2ⁱⁱ—Cd1—O4ⁱ	137.72 (9)	O4—C8—C6	120.7 (3)
O5—Cd1—O4ⁱ	78.09 (11)	O3—C8—C6	117.8 (3)
O1—Cd1—O4ⁱ	92.92 (9)	C2—C7—C6	121.2 (3)
O1ⁱⁱ—Cd1—O4ⁱ	167.35 (9)	C2—C7—H7	119.4
C1—O1—Cd1	119.5 (2)	C6—C7—H7	119.4
C1—O1—Cd1ⁱⁱ	85.5 (2)	N1—C11—N2	112.7 (4)
Cd1—O1—Cd1ⁱⁱ	104.11 (9)	N1—C11—H11	123.7
C1—O2—Cd1ⁱⁱ	100.4 (2)	N2—C11—H11	123.7
C8—O3—Cd1ⁱ	102.2 (2)	C9—C10—N1	109.4 (4)
Cd1—O5—H5A	108 (5)	C9—C10—H10	125.3
Cd1—O5—H5B	110 (5)	N1—C10—H10	125.3
H5A—O5—H5B	109 (7)	N2—C9—C10	106.5 (4)
C11—N1—C10	104.7 (3)	N2—C9—H9	126.7
C11—N1—Cd1	125.3 (3)	C10—C9—H9	126.7
C10—N1—Cd1	129.8 (3)	C7—C6—C5	119.1 (3)
C11—N2—C9	106.7 (4)	C7—C6—C8	120.4 (3)
C11—N2—H2	129 (4)	C5—C6—C8	120.4 (3)

N1—Cd1—O1—C1	9.8 (3)	O2—C1—C2—C7	−156.1 (3)
O3ⁱ—Cd1—O1—C1	−133.6 (3)	O1—C1—C2—C7	24.1 (5)
O2ⁱⁱ—Cd1—O1—C1	138.2 (3)	O2—C1—C2—C3	24.1 (5)
O1ⁱⁱ—Cd1—O1—C1	92.8 (3)	O1—C1—C2—C3	−155.6 (4)
O4ⁱ—Cd1—O1—C1	−81.2 (3)	C7—C2—C3—C4	−2.3 (6)
N1—Cd1—O1—Cd1ⁱⁱ	−83.06 (11)	C1—C2—C3—C4	177.5 (4)
O3ⁱ—Cd1—O1—Cd1ⁱⁱ	133.56 (10)	C2—C3—C4—C5	2.6 (7)
O2ⁱⁱ—Cd1—O1—Cd1ⁱⁱ	45.34 (11)	C3—C4—C5—C6	−0.5 (7)
O1ⁱⁱ—Cd1—O1—Cd1ⁱⁱ	0.0	Cd1ⁱ—O3—C8—O4	4.2 (4)
O4ⁱ—Cd1—O1—Cd1ⁱⁱ	−174.03 (9)	Cd1ⁱ—O3—C8—C6	−176.6 (3)
O3ⁱ—Cd1—N1—C11	−24.3 (5)	C3—C2—C7—C6	−0.1 (5)
O2ⁱⁱ—Cd1—N1—C11	142.2 (3)	C1—C2—C7—C6	−179.9 (3)
O5—Cd1—N1—C11	59.3 (4)	C10—N1—C11—N2	−0.4 (5)
O1—Cd1—N1—C11	−111.6 (4)	Cd1—N1—C11—N2	175.6 (3)
O1ⁱⁱ—Cd1—N1—C11	172.5 (4)	C9—N2—C11—N1	1.0 (6)
O4ⁱ—Cd1—N1—C11	−18.7 (4)	C11—N1—C10—C9	−0.4 (5)
O3ⁱ—Cd1—N1—C10	150.6 (3)	Cd1—N1—C10—C9	−176.1 (3)
O2ⁱⁱ—Cd1—N1—C10	−42.9 (4)	C11—N2—C9—C10	−1.2 (5)
O5—Cd1—N1—C10	−125.8 (4)	N1—C10—C9—N2	0.9 (6)
O1—Cd1—N1—C10	63.3 (4)	C2—C7—C6—C5	2.1 (5)
O1ⁱⁱ—Cd1—N1—C10	−12.6 (4)	C2—C7—C6—C8	−178.0 (3)
O4ⁱ—Cd1—N1—C10	156.2 (4)	C4—C5—C6—C7	−1.8 (6)
Cd1ⁱⁱ—O2—C1—O1	0.1 (4)	C4—C5—C6—C8	178.3 (4)
Cd1ⁱⁱ—O2—C1—C2	−179.6 (3)	O4—C8—C6—C7	9.7 (5)
Cd1—O1—C1—O2	−103.8 (4)	O3—C8—C6—C7	−169.4 (3)
Cd1ⁱⁱ—O1—C1—O2	−0.1 (3)	O4—C8—C6—C5	−170.4 (4)
Cd1—O1—C1—C2	76.0 (4)	O3—C8—C6—C5	10.4 (5)
Cd1ⁱⁱ—O1—C1—C2	179.6 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O2ⁱⁱⁱ	0.84 (8)	2.07 (8)	2.809 (4)	146 (7)
O5—H5B···O3^iv	0.87 (8)	1.96 (8)	2.786 (4)	158 (7)
N2—H2···O4^v	0.85 (7)	2.00 (7)	2.854 (5)	175 (6)

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

Experimental details

Crystal data
Chemical formula	[Cd(C₈H₄O₄)(C₃H₄N₂)(H₂O)]
M_r	362.61
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	8.2616 (8), 8.3138 (8), 10.235 (1)
α, β, γ (°)	67.017 (2), 68.176 (2), 81.054 (2)
V (Å³)	600.76 (10)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.84
Crystal size (mm)	0.27 × 0.18 × 0.06

Data collection
Diffractometer	Bruker APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.536, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	3166, 2086, 2049
R_int	0.019
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.028, 0.072, 1.15
No. of reflections	2086
No. of parameters	184
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.41, −0.79

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Cd1—N1	2.216 (3)	Cd1—O1	2.413 (3)
Cd1—O3ⁱ	2.251 (3)	Cd1—O1ⁱⁱ	2.626 (3)
Cd1—O2ⁱⁱ	2.311 (3)	Cd1—O4ⁱ	2.663 (3)
Cd1—O5	2.394 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O2ⁱⁱⁱ	0.84 (8)	2.07 (8)	2.809 (4)	146 (7)
O5—H5B···O3^iv	0.87 (8)	1.96 (8)	2.786 (4)	158 (7)
N2—H2···O4^v	0.85 (7)	2.00 (7)	2.854 (5)	175 (6)

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

Acknowledgements

The authors thank the National Natural Science Foundation of China (20971122) and the State Key Laboratory of Structural Chemistry for financial support.

References

Ma, S., Sun, D., Simmons, J. M., Collier, C. D., Yuan, D. & Zhou, H. C. (2008). J. Am. Chem. Soc. 130, 1012-1016. Web of Science CSD CrossRef PubMed CAS Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Siemens (1996). SMART and SAINT. Simemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Google Scholar
Wang, J., Lin, Z., Ou, Y. C., Yang, N. L., Zhang, Y. H. & Tong, M. L. (2008). Inorg. Chem. 47, 190–199. Web of Science CSD CrossRef PubMed CAS Google Scholar
Yaghi, O. M., Li, H., Davis, C., Richardson, D. & Groy, T. L. (1998). Acc. Chem. Res. 31, 474–484. Web of Science CrossRef CAS Google Scholar