Poly[bis-[μ(3)-2-(1H-tetra-zol-1-yl)acetato]cadmium(II)].

In the title compound, [Cd(C(3)H(3)N(4)O(2))(2)](n), the Cd(II) ion, located on a twofold rotation axis, is six-coordinated by two N atoms [Cd-N = 2.368 (2) Å] and four O atoms [Cd-O = 2.300 (1) and 2.260 (1) Å] from six 2-(1H-tetra-zol-1-yl)acetate (L) ligands in a distorted octa-hedral geometry. The metal centres are connected via the tridentate L ligands into a three-dimensional polymeric structure.

Related literature

For related structures, see: Du et al. (2007 ▶); Lee et al. (2005 ▶); Won et al. (2007 ▶); Yang et al. (2009 ▶).

Experimental

Crystal data

[Cd(C3H3N4O2)2]

M = 366.60

Monoclinic,

a = 14.750 (3) Å

b = 8.857 (2) Å

c = 9.503 (2) Å

β = 118.42 (3)°

V = 1091.8 (4) Å3

Z = 4

Mo Kα radiation

μ = 2.03 mm−1

T = 293 K

0.20 × 0.20 × 0.20 mm

Data collection

Rigaku Mercury CCD diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2000 ▶) T min = 0.666, T max = 0.673

6805 measured reflections

1452 independent reflections

1441 reflections with I > 2σ(I)

R int = 0.025

Refinement

R[F 2 > 2σ(F 2)] = 0.017

wR(F 2) = 0.049

S = 0.94

1452 reflections

87 parameters

H-atom parameters constrained

Δρmax = 0.38 e Å−3

Δρmin = −0.44 e Å−3

Data collection: CrystalClear (Rigaku, 2000 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; 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 global, I. DOI: 10.1107/S160053680904255X/cv2629sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680904255X/cv2629Isup2.hkl

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

[Cd(C3H3N4O2)2]	F(000) = 712
Mr = 366.60	Dx = 2.230 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2016 reflections
a = 14.750 (3) Å	θ = 2.4–29.1°
b = 8.857 (2) Å	µ = 2.03 mm−1
c = 9.503 (2) Å	T = 293 K
β = 118.42 (3)°	Prism, colourless
V = 1091.8 (4) Å3	0.20 × 0.20 × 0.20 mm
Z = 4

Rigaku Mercury CCD diffractometer	1452 independent reflections
Radiation source: fine-focus sealed tube	1441 reflections with I > 2σ(I)
graphite	Rint = 0.025
ω scans	θmax = 29.1°, θmin = 3.2°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000)	h = −20→19
Tmin = 0.666, Tmax = 0.673	k = −12→12
6805 measured reflections	l = −13→12

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)] = 0.017	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.049	H-atom parameters constrained
S = 0.94	w = 1/[σ2(Fo2) + (0.0394P)2 + 0.8P] where P = (Fo2 + 2Fc2)/3
1452 reflections	(Δ/σ)max = 0.001
87 parameters	Δρmax = 0.38 e Å−3
0 restraints	Δρmin = −0.44 e Å−3

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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.

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.535583 (15)	0.2500	0.01857 (7)
O1	−0.03228 (9)	0.34712 (15)	0.06557 (14)	0.0254 (2)
O2	0.05506 (13)	0.28052 (17)	−0.06267 (17)	0.0377 (3)
N3	0.25046 (14)	−0.05131 (19)	0.0670 (2)	0.0335 (4)
N4	0.32460 (13)	0.02896 (15)	0.1891 (2)	0.0257 (3)
C3	0.27659 (12)	0.1113 (2)	0.24775 (19)	0.0260 (3)
H3A	0.3077	0.1781	0.3332	0.031*
N1	0.17630 (10)	0.08377 (16)	0.16511 (16)	0.0205 (2)
C1	0.03356 (12)	0.27150 (17)	0.04894 (17)	0.0208 (3)
C2	0.09014 (12)	0.15137 (19)	0.17684 (18)	0.0222 (3)
H2A	0.1155	0.1969	0.2817	0.027*
H2B	0.0418	0.0726	0.1669	0.027*
N2	0.16106 (13)	−0.01883 (19)	0.0519 (2)	0.0329 (4)

	U11	U22	U33	U12	U13	U23
Cd1	0.01602 (10)	0.02182 (10)	0.01872 (10)	0.000	0.00896 (7)	0.000
O1	0.0187 (5)	0.0290 (6)	0.0235 (5)	0.0055 (4)	0.0058 (4)	−0.0047 (4)
O2	0.0526 (9)	0.0394 (7)	0.0324 (7)	0.0211 (6)	0.0295 (7)	0.0158 (6)
N3	0.0222 (8)	0.0369 (8)	0.0392 (9)	0.0018 (6)	0.0127 (7)	−0.0138 (6)
N4	0.0177 (7)	0.0329 (8)	0.0255 (7)	0.0025 (5)	0.0093 (6)	−0.0021 (5)
C3	0.0172 (7)	0.0354 (8)	0.0217 (7)	0.0015 (6)	0.0064 (6)	−0.0056 (6)
N1	0.0168 (6)	0.0234 (6)	0.0203 (6)	0.0022 (5)	0.0081 (5)	−0.0005 (5)
C1	0.0198 (7)	0.0219 (6)	0.0182 (6)	0.0018 (5)	0.0070 (5)	−0.0005 (5)
C2	0.0178 (6)	0.0298 (7)	0.0212 (7)	0.0061 (5)	0.0111 (5)	0.0048 (6)
N2	0.0222 (8)	0.0339 (8)	0.0397 (10)	−0.0015 (6)	0.0124 (7)	−0.0153 (7)

Cd1—O2i	2.2595 (14)	N3—N4	1.356 (2)
Cd1—O2ii	2.2595 (14)	N4—C3	1.311 (2)
Cd1—O1	2.3000 (13)	N4—Cd1vi	2.3678 (17)
Cd1—O1iii	2.3000 (13)	C3—N1	1.326 (2)
Cd1—N4iv	2.3678 (17)	C3—H3A	0.9300
Cd1—N4v	2.3678 (17)	N1—N2	1.343 (2)
O1—C1	1.2502 (19)	N1—C2	1.4564 (19)
O2—C1	1.246 (2)	C1—C2	1.530 (2)
O2—Cd1ii	2.2595 (14)	C2—H2A	0.9700
N3—N2	1.289 (2)	C2—H2B	0.9700
O2i—Cd1—O2ii	87.75 (8)	C3—N4—Cd1vi	129.09 (12)
O2i—Cd1—O1	171.86 (5)	N3—N4—Cd1vi	124.37 (12)
O2ii—Cd1—O1	93.23 (6)	N4—C3—N1	108.77 (15)
O2i—Cd1—O1iii	93.23 (6)	N4—C3—H3A	125.6
O2ii—Cd1—O1iii	171.86 (5)	N1—C3—H3A	125.6
O1—Cd1—O1iii	86.94 (7)	C3—N1—N2	108.25 (14)
O2i—Cd1—N4iv	98.72 (6)	C3—N1—C2	130.32 (14)
O2ii—Cd1—N4iv	83.34 (6)	N2—N1—C2	121.34 (14)
O1—Cd1—N4iv	89.42 (5)	O2—C1—O1	126.95 (15)
O1iii—Cd1—N4iv	88.52 (5)	O2—C1—C2	117.22 (14)
O2i—Cd1—N4v	83.34 (6)	O1—C1—C2	115.79 (13)
O2ii—Cd1—N4v	98.72 (6)	N1—C2—C1	113.02 (12)
O1—Cd1—N4v	88.52 (5)	N1—C2—H2A	109.0
O1iii—Cd1—N4v	89.42 (5)	C1—C2—H2A	109.0
N4iv—Cd1—N4v	177.16 (7)	N1—C2—H2B	109.0
C1—O1—Cd1	126.41 (11)	C1—C2—H2B	109.0
C1—O2—Cd1ii	125.12 (11)	H2A—C2—H2B	107.8
N2—N3—N4	110.14 (16)	N3—N2—N1	106.81 (15)
C3—N4—N3	106.04 (15)
O2i—Cd1—O1—C1	12.4 (4)	Cd1ii—O2—C1—O1	10.9 (3)
O2ii—Cd1—O1—C1	109.08 (14)	Cd1ii—O2—C1—C2	−171.73 (11)
O1iii—Cd1—O1—C1	−79.07 (13)	Cd1—O1—C1—O2	−108.22 (18)
N4iv—Cd1—O1—C1	−167.62 (14)	Cd1—O1—C1—C2	74.34 (18)
N4v—Cd1—O1—C1	10.43 (14)	C3—N1—C2—C1	100.0 (2)
N2—N3—N4—C3	0.1 (2)	N2—N1—C2—C1	−76.1 (2)
N2—N3—N4—Cd1vi	−172.37 (14)	O2—C1—C2—N1	11.3 (2)
N3—N4—C3—N1	−0.2 (2)	O1—C1—C2—N1	−171.02 (14)
Cd1vi—N4—C3—N1	171.87 (11)	N4—N3—N2—N1	−0.1 (2)
N4—C3—N1—N2	0.1 (2)	C3—N1—N2—N3	0.0 (2)
N4—C3—N1—C2	−176.36 (15)	C2—N1—N2—N3	176.83 (16)