catena-Poly[[aqua-(imidazole)-cadmium(II)]-μ(3)-benzene-1,3-dicarboxyl-ato].

In the title compound, [Cd(C(8)H(4)O(4))(C(3)H(4)N(2))(H(2)O)](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 mol-ecule. Neighboring Cd(II) ions are bridged by the benzene-1,3-dicarboxyl-ate ligands, forming a zigzag polymeric chain structure. These chains are further extended into a three-dimensional supra-molecular 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 = 362.61

Triclinic,

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[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.072

S = 1.15

2086 reflections

184 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.41 e Å−3

Δρmin = −0.79 e Å−3

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.

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

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

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(C8H4O4)(C3H4N2)(H2O)]	Z = 2
Mr = 362.61	F(000) = 356
Triclinic, P1	Dx = 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

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

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(Fo2) + (0.0315P)2 + 1.1125P] where P = (Fo2 + 2Fc2)/3
2086 reflections	(Δ/σ)max < 0.001
184 parameters	Δρmax = 0.41 e Å−3
0 restraints	Δρmin = −0.79 e Å−3

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.

	x	y	z	Uiso*/Ueq
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)

	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)

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)

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···O3iv	0.87 (8)	1.96 (8)	2.786 (4)	158 (7)
N2—H2···O4v	0.85 (7)	2.00 (7)	2.854 (5)	175 (6)

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) ; (ii) .

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⋯O3iv	0.87 (8)	1.96 (8)	2.786 (4)	158 (7)
N2—H2⋯O4v	0.85 (7)	2.00 (7)	2.854 (5)	175 (6)

Symmetry codes: (iii) ; (iv) ; (v) .