catena-Poly[(trans-diaqua­cadmium)-bis­{μ-5-[4-(1H-imidazol-1-yl)phen­yl]tetra­zol-1-ido}]

Abstract

In the title compound, [Cd(C₁₀H₇N₆)₂(H₂O)₂], the Cd^II atom lies on an inversion centre and is coordinated by four N atoms from 5-[4-(1H-imidazol-1-yl)phen­yl]tetra­zol-1-ide ligands and two O atoms from the coordinated water mol­ecules in an octa­hedral arrangement. The complex polymeric chains are inter­connected via inter­molecular water O—H⋯N hydrogen bonds into a three-dimensional network.

Related literature  

For our previous work based on imidazole derivatives as ligands, see: Tong, Li et al. (2011 ▶); Li et al. (2010 ▶). For related structures, see: Huang et al. (2009 ▶); Cheng (2011 ▶).

Experimental  

Crystal data  

• [Cd(C₁₀H₇N₆)₂(H₂O)₂]

• M _r = 570.86

• Triclinic,

• a = 7.6070 (6) Å

• b = 8.0621 (8) Å

• c = 9.1509 (9) Å

• α = 102.762 (1)°

• β = 97.495 (1)°

• γ = 106.073 (2)°

• V = 514.84 (8) ų

• Z = 1

• Mo Kα radiation

• μ = 1.11 mm⁻¹

• T = 298 K

• 0.22 × 0.21 × 0.15 mm

Data collection  

• Bruker SMART 1000 CCD area-detector diffractometer

• Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T _min = 0.792, T _max = 0.851

• 2591 measured reflections

• 1768 independent reflections

• 1708 reflections with I > 2σ(I)

• R _int = 0.015

Refinement  

• R[F ² > 2σ(F ²)] = 0.027

• wR(F ²) = 0.065

• S = 1.14

• 1768 reflections

• 160 parameters

• 3 restraints

• H-atom parameters constrained

• Δρ_max = 0.48 e Å⁻³

• Δρ_min = −0.62 e Å⁻³

Data collection: SMART (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: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

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

Table 1. Selected bond lengths (Å).

Cd1—N6	2.264 (2)
Cd1—N1	2.385 (2)
Cd1—O1W	2.461 (2)

Table 2. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯N4i	0.85	2.06	2.903 (3)	171
O1W—H2W⋯N3ii	0.85	2.11	2.953 (3)	171

Symmetry codes: (i) ; (ii) .

supplementary crystallographic information

Comment

The ligands having more N atoms can be used to synthesize complexes of variety of cordination modes. Our research group has show great interest in the metal-organic complexes with imidazole and tetrazole derivatives, such as 2-propyl-imidazole-4,5-dicarboxylic acid (Tong, Li et al., 2011; Li et al., 2010) and 1-tetrazole-4-imidazolebenzene. In this paper, we report the synthesis and structure of a new Cd^II complex, [Cd(C₈H₉N₂O₄)₄(H₂O)₂]_n obtained under hydrothermal conditions. An asymmmetric unit of the title complex molecule includes one Cd^II, 1-tetrazole-4-imidazolebenzene ligand and a coordinated water molecule (Fig. 1). The Cd^II atom is octahedrally coordinated and lies on an inversion centre, connected with four ligands [two imidazole N and two tetrazole N, Cd—N =2.264 (2) and 2.385 (2) Å] and two coordinated water molecules [Cd—O=2.461 (2) Å] (Table 1). The polymer chains (Fig. 2) are interconnected via water O—H···O and O—H···N hydrogen bonds (Table 2). For related structures of complexes with this ligand, see Huang et al. (2009) and Cheng (2011).

Experimental

A mixture of cadmium nitrate (0.1 mmol, 0.020 g) and 1-tetrazole-4-imidazole-benzene (0.2 mmol, 0.043 g) in 12 mL of water and 3 mL of alcohol was sealed in an autoclave equipped with a Teflon liner (25 mL) and then heated at 413 K for 3 days. Crystals of the title compound were obtained by slow evaporation of the solvent at room temperature.

Refinement

H atoms of the water molecule were located in a difference-Fourier map and refined as riding with an O—H distance restraint of 0.85 Å, with U_iso(H) = 1.5 U_eq. The imidazolyl and phenyl H atoms were located in a difference-Fourier but were refined as riding with C—H = 0.93 Å and U_iso(H) = 1.5U_eq(C).

Figures

Fig. 1.

An asymmetric unit of (I)and atom numbering scheme for the title complex showing 30% probability ellipsoids. For symmetry codes: (i) -x + 3, -y + 1, -z + 1; (ii) -x + 2, -y, -z; (iii) x + 1, y + 1, z + 1.

Fig. 2.

Polymeric chain of Cd(II) octahedra.

Crystal data

[Cd(C10H7N6)2(H2O)2]	Z = 1
Mr = 570.86	F(000) = 286
Triclinic, P1	Dx = 1.841 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.6070 (6) Å	Cell parameters from 1702 reflections
b = 8.0621 (8) Å	θ = 2.5–25.9°
c = 9.1509 (9) Å	µ = 1.11 mm−1
α = 102.762 (1)°	T = 298 K
β = 97.495 (1)°	Block, colourless
γ = 106.073 (2)°	0.22 × 0.21 × 0.15 mm
V = 514.84 (8) Å3

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	1768 independent reflections
Radiation source: fine-focus sealed tube	1708 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −5→9
Tmin = 0.792, Tmax = 0.851	k = −9→8
2591 measured reflections	l = −10→8

Refinement

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065	H-atom parameters constrained
S = 1.14	w = 1/[σ2(Fo2) + (0.0345P)2 + 0.1705P] where P = (Fo2 + 2Fc2)/3
1768 reflections	(Δ/σ)max < 0.001
160 parameters	Δρmax = 0.48 e Å−3
3 restraints	Δρmin = −0.62 e Å−3

Special details

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

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.5000	0.5000	0.02370 (13)
N1	0.2660 (3)	0.6294 (3)	0.4304 (3)	0.0252 (6)
N2	0.3282 (3)	0.8094 (3)	0.4926 (3)	0.0280 (6)
N3	0.2042 (3)	0.8776 (3)	0.4406 (3)	0.0278 (6)
N4	0.0567 (3)	0.7454 (3)	0.3421 (3)	0.0274 (6)
N5	0.3041 (3)	0.1036 (3)	0.0476 (3)	0.0218 (5)
N6	0.4348 (3)	0.3262 (3)	0.2564 (3)	0.0242 (5)
O1W	0.6896 (3)	0.7364 (3)	0.4031 (3)	0.0297 (5)
H2W	0.7079	0.8454	0.4492	0.045*
H1W	0.7919	0.7268	0.3806	0.045*
C1	0.0999 (4)	0.5951 (4)	0.3384 (3)	0.0215 (6)
C2	−0.0149 (4)	0.4151 (4)	0.2423 (3)	0.0214 (6)
C3	0.0003 (4)	0.2630 (4)	0.2830 (4)	0.0258 (7)
H3	0.0763	0.2756	0.3757	0.031*
C4	−0.0950 (4)	0.0934 (4)	0.1889 (3)	0.0259 (7)
H4	−0.0818	−0.0071	0.2173	0.031*
C5	−0.2105 (4)	0.0742 (4)	0.0518 (3)	0.0207 (6)
C6	−0.2325 (4)	0.2233 (4)	0.0103 (4)	0.0284 (7)
H6	−0.3123	0.2100	−0.0806	0.034*
C7	−0.1346 (4)	0.3928 (4)	0.1053 (4)	0.0284 (7)
H7	−0.1489	0.4931	0.0773	0.034*
C8	0.3743 (4)	0.1495 (4)	0.2001 (3)	0.0241 (6)
H8	0.3793	0.0683	0.2573	0.029*
C9	0.4018 (4)	0.3952 (4)	0.1350 (4)	0.0272 (7)
H9	0.4304	0.5167	0.1406	0.033*
C10	0.3218 (4)	0.2606 (4)	0.0065 (4)	0.0272 (7)
H10	0.2857	0.2717	−0.0910	0.033*

Atomic displacement parameters (Ų)

	U11	U22	U33	U12	U13	U23
Cd1	0.02649 (19)	0.02043 (18)	0.02061 (19)	0.00771 (13)	−0.00038 (12)	0.00108 (12)
N1	0.0254 (14)	0.0177 (12)	0.0279 (14)	0.0069 (10)	−0.0013 (11)	0.0009 (11)
N2	0.0273 (14)	0.0175 (12)	0.0335 (15)	0.0036 (11)	0.0016 (11)	0.0025 (11)
N3	0.0287 (14)	0.0188 (13)	0.0337 (15)	0.0072 (11)	0.0035 (11)	0.0043 (11)
N4	0.0273 (14)	0.0208 (13)	0.0311 (15)	0.0078 (11)	0.0007 (11)	0.0040 (11)
N5	0.0237 (13)	0.0185 (12)	0.0198 (13)	0.0049 (10)	0.0007 (10)	0.0026 (10)
N6	0.0262 (13)	0.0199 (12)	0.0237 (14)	0.0065 (10)	0.0030 (10)	0.0028 (10)
O1W	0.0283 (11)	0.0214 (11)	0.0388 (13)	0.0080 (9)	0.0079 (10)	0.0061 (10)
C1	0.0202 (14)	0.0209 (14)	0.0228 (16)	0.0075 (12)	0.0042 (12)	0.0039 (12)
C2	0.0183 (14)	0.0210 (14)	0.0234 (16)	0.0061 (11)	0.0045 (12)	0.0028 (12)
C3	0.0248 (16)	0.0256 (16)	0.0215 (16)	0.0034 (12)	−0.0035 (12)	0.0058 (13)
C4	0.0295 (16)	0.0213 (15)	0.0241 (16)	0.0037 (12)	0.0004 (13)	0.0084 (13)
C5	0.0216 (15)	0.0183 (14)	0.0203 (15)	0.0060 (11)	0.0038 (12)	0.0020 (12)
C6	0.0288 (17)	0.0259 (16)	0.0246 (17)	0.0085 (13)	−0.0067 (13)	0.0024 (13)
C7	0.0315 (17)	0.0214 (15)	0.0312 (18)	0.0124 (13)	−0.0035 (13)	0.0052 (13)
C8	0.0288 (16)	0.0217 (15)	0.0206 (16)	0.0072 (12)	0.0010 (12)	0.0066 (12)
C9	0.0359 (17)	0.0188 (15)	0.0265 (17)	0.0064 (13)	0.0050 (13)	0.0093 (13)
C10	0.0383 (18)	0.0202 (15)	0.0213 (16)	0.0067 (13)	0.0001 (13)	0.0087 (13)

Geometric parameters (Å, º)

Cd1—N6	2.264 (2)	O1W—H1W	0.8500
Cd1—N6i	2.264 (2)	C1—C2	1.475 (4)
Cd1—N1	2.385 (2)	C2—C3	1.387 (4)
Cd1—N1i	2.385 (2)	C2—C7	1.395 (4)
Cd1—O1Wi	2.461 (2)	C3—C4	1.380 (4)
Cd1—O1W	2.461 (2)	C3—H3	0.9300
N1—C1	1.345 (4)	C4—C5	1.387 (4)
N1—N2	1.356 (3)	C4—H4	0.9300
N2—N3	1.306 (4)	C5—C6	1.383 (4)
N3—N4	1.363 (3)	C5—N5ii	1.442 (3)
N4—C1	1.335 (4)	C6—C7	1.386 (4)
N5—C8	1.356 (4)	C6—H6	0.9300
N5—C10	1.375 (4)	C7—H7	0.9300
N5—C5ii	1.442 (3)	C8—H8	0.9300
N6—C8	1.326 (4)	C9—C10	1.347 (4)
N6—C9	1.373 (4)	C9—H9	0.9300
O1W—H2W	0.8500	C10—H10	0.9300
N6—Cd1—N6i	180.000 (1)	N4—C1—N1	111.2 (2)
N6—Cd1—N1	89.45 (8)	N4—C1—C2	125.0 (2)
N6i—Cd1—N1	90.55 (8)	N1—C1—C2	123.8 (2)
N6—Cd1—N1i	90.55 (8)	C3—C2—C7	118.3 (3)
N6i—Cd1—N1i	89.45 (8)	C3—C2—C1	120.5 (3)
N1—Cd1—N1i	180.000 (1)	C7—C2—C1	121.2 (3)
N6—Cd1—O1Wi	94.50 (8)	C4—C3—C2	121.4 (3)
N6i—Cd1—O1Wi	85.50 (8)	C4—C3—H3	119.3
N1—Cd1—O1Wi	98.76 (8)	C2—C3—H3	119.3
N1i—Cd1—O1Wi	81.24 (8)	C3—C4—C5	119.4 (3)
N6—Cd1—O1W	85.50 (8)	C3—C4—H4	120.3
N6i—Cd1—O1W	94.50 (8)	C5—C4—H4	120.3
N1—Cd1—O1W	81.24 (8)	C6—C5—C4	120.4 (3)
N1i—Cd1—O1W	98.76 (8)	C6—C5—N5ii	120.9 (3)
O1Wi—Cd1—O1W	180.00 (7)	C4—C5—N5ii	118.7 (2)
C1—N1—N2	105.4 (2)	C5—C6—C7	119.5 (3)
C1—N1—Cd1	143.60 (19)	C5—C6—H6	120.3
N2—N1—Cd1	110.51 (17)	C7—C6—H6	120.3
N3—N2—N1	108.8 (2)	C6—C7—C2	120.9 (3)
N2—N3—N4	110.0 (2)	C6—C7—H7	119.5
C1—N4—N3	104.6 (2)	C2—C7—H7	119.5
C8—N5—C10	106.9 (2)	N6—C8—N5	110.7 (3)
C8—N5—C5ii	127.3 (2)	N6—C8—H8	124.7
C10—N5—C5ii	125.5 (2)	N5—C8—H8	124.7
C8—N6—C9	106.0 (2)	C10—C9—N6	109.8 (3)
C8—N6—Cd1	131.1 (2)	C10—C9—H9	125.1
C9—N6—Cd1	120.68 (19)	N6—C9—H9	125.1
Cd1—O1W—H2W	118.8	C9—C10—N5	106.6 (3)
Cd1—O1W—H1W	117.9	C9—C10—H10	126.7
H2W—O1W—H1W	108.2	N5—C10—H10	126.7
N6—Cd1—N1—C1	32.7 (4)	Cd1—N1—C1—N4	−170.3 (2)
N6i—Cd1—N1—C1	−147.3 (4)	N2—N1—C1—C2	177.5 (3)
N1i—Cd1—N1—C1	139 (100)	Cd1—N1—C1—C2	7.6 (5)
O1Wi—Cd1—N1—C1	−61.8 (4)	N4—C1—C2—C3	−156.3 (3)
O1W—Cd1—N1—C1	118.2 (4)	N1—C1—C2—C3	26.0 (4)
N6—Cd1—N1—N2	−136.9 (2)	N4—C1—C2—C7	26.6 (5)
N6i—Cd1—N1—N2	43.1 (2)	N1—C1—C2—C7	−151.0 (3)
N1i—Cd1—N1—N2	−30 (100)	C7—C2—C3—C4	2.2 (5)
O1Wi—Cd1—N1—N2	128.65 (19)	C1—C2—C3—C4	−175.0 (3)
O1W—Cd1—N1—N2	−51.35 (19)	C2—C3—C4—C5	−0.9 (5)
C1—N1—N2—N3	0.4 (3)	C3—C4—C5—C6	−0.9 (5)
Cd1—N1—N2—N3	174.02 (19)	C3—C4—C5—N5ii	177.9 (3)
N1—N2—N3—N4	−0.2 (3)	C4—C5—C6—C7	1.5 (5)
N2—N3—N4—C1	−0.1 (3)	N5ii—C5—C6—C7	−177.3 (3)
N6i—Cd1—N6—C8	−60 (100)	C5—C6—C7—C2	−0.3 (5)
N1—Cd1—N6—C8	−119.3 (3)	C3—C2—C7—C6	−1.5 (5)
N1i—Cd1—N6—C8	60.7 (3)	C1—C2—C7—C6	175.6 (3)
O1Wi—Cd1—N6—C8	−20.6 (3)	C9—N6—C8—N5	0.0 (3)
O1W—Cd1—N6—C8	159.4 (3)	Cd1—N6—C8—N5	162.55 (19)
N6i—Cd1—N6—C9	101 (100)	C10—N5—C8—N6	0.0 (3)
N1—Cd1—N6—C9	41.1 (2)	C5ii—N5—C8—N6	−174.1 (2)
N1i—Cd1—N6—C9	−138.9 (2)	C8—N6—C9—C10	0.0 (3)
O1Wi—Cd1—N6—C9	139.9 (2)	Cd1—N6—C9—C10	−164.8 (2)
O1W—Cd1—N6—C9	−40.1 (2)	N6—C9—C10—N5	0.0 (4)
N3—N4—C1—N1	0.3 (3)	C8—N5—C10—C9	0.0 (3)
N3—N4—C1—C2	−177.6 (3)	C5ii—N5—C10—C9	174.3 (3)
N2—N1—C1—N4	−0.5 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···N4iii	0.85	2.06	2.903 (3)	171
O1W—H2W···N3iv	0.85	2.11	2.953 (3)	171

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