Poly[di-μ(2)-azido-μ(3)-pyrazine-2-carboxyl-ato-cadmium(II)].

The title compound, [Cd(C(5)H(3)N(2)O(2))(N(3))](n), has been pre-pared by the reaction of pyrazine-2-carboxylic acid, cadmium(II) nitrate and sodium azide. In the structure, the Cd(II) atom is six-coordinated by two azide anions and three pyrazine-2-carboxyl-ate ligands. Each pyrazine-2-carboxyl-ate ligand bridges three Cd(II) atoms, whereas the azide ligand bridges two Cd(II) atoms, resulting in the formation of a two-dimensional metal-organic polymer developing parallel to the (100) plane.

Related literature

For metal–azide complexes, see: Mondal & Mukherjee (2008 ▶); Gu et al. (2007 ▶); Monfort et al. (2000 ▶). For the coordination modes of the azide anion, see: Shen et al. (2000 ▶). For metal–azide complexes with charged ligands, see: Escuer et al. (1997 ▶). For the synthesis of high-dimensional azide compounds with negatively charged ligands, see: Liu et al. (2005 ▶).

Experimental

Crystal data

[Cd(C5H3N2O2)(N3)]

M = 277.52

Monoclinic,

a = 11.857 (2) Å

b = 9.839 (2) Å

c = 6.6250 (13) Å

β = 100.33 (3)°

V = 760.4 (3) Å3

Z = 4

Mo Kα radiation

μ = 2.84 mm−1

T = 293 K

0.20 × 0.18 × 0.15 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.537, T max = 0.643

7718 measured reflections

1741 independent reflections

1517 reflections with I > 2σ(I)

R int = 0.067

Refinement

R[F 2 > 2σ(F 2)] = 0.046

wR(F 2) = 0.117

S = 1.20

1741 reflections

118 parameters

H-atom parameters constrained

Δρmax = 0.74 e Å−3

Δρmin = −1.09 e Å−3

Data collection: SCXmini (Rigaku, 2006 ▶); cell refinement: PROCESS-AUTO (Rigaku, 1998 ▶); data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809012227/dn2435sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809012227/dn2435Isup2.hkl

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

[Cd(C5H3N2O2)(N3)]	F(000) = 528
Mr = 277.52	Dx = 2.424 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7230 reflections
a = 11.857 (2) Å	θ = 3.1–27.5°
b = 9.839 (2) Å	µ = 2.84 mm−1
c = 6.6250 (13) Å	T = 293 K
β = 100.33 (3)°	Block, yellow
V = 760.4 (3) Å3	0.2 × 0.18 × 0.15 mm
Z = 4

Rigaku SCXmini diffractometer	1741 independent reflections
Radiation source: fine-focus sealed tube	1517 reflections with I > 2σ(I)
graphite	Rint = 0.067
ω scans	θmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −15→15
Tmin = 0.537, Tmax = 0.643	k = −12→12
7718 measured reflections	l = −8→8

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)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.117	H-atom parameters constrained
S = 1.20	w = 1/[σ2(Fo2) + (0.0408P)2 + 2.6851P] where P = (Fo2 + 2Fc2)/3
1741 reflections	(Δ/σ)max < 0.001
118 parameters	Δρmax = 0.74 e Å−3
0 restraints	Δρmin = −1.09 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 > 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	0.42263 (4)	0.36045 (4)	0.34194 (7)	0.02481 (18)
N1	0.3555 (5)	0.1927 (5)	0.5059 (8)	0.0287 (12)
N2	0.2937 (5)	0.1135 (5)	0.4006 (8)	0.0248 (12)
N3	0.2327 (6)	0.0399 (7)	0.3035 (10)	0.0466 (17)
N4	0.2558 (4)	0.4910 (5)	0.3100 (7)	0.0231 (11)
N5	0.0689 (5)	0.6646 (7)	0.1984 (10)	0.0390 (15)
O1	0.4718 (3)	0.5816 (4)	0.3145 (6)	0.0197 (8)
O2	0.4043 (4)	0.7823 (4)	0.1835 (6)	0.0250 (9)
C1	0.3913 (5)	0.6650 (6)	0.2480 (8)	0.0198 (12)
C2	0.2694 (5)	0.6193 (6)	0.2517 (8)	0.0194 (12)
C3	0.1769 (5)	0.7052 (7)	0.1982 (9)	0.0277 (14)
H3A	0.1898	0.7942	0.1609	0.033*
C4	0.0571 (6)	0.5372 (9)	0.2550 (11)	0.0422 (19)
H4A	−0.0162	0.5044	0.2575	0.051*
C5	0.1493 (6)	0.4509 (8)	0.3106 (10)	0.0327 (16)
H5B	0.1362	0.3623	0.3494	0.039*

	U11	U22	U33	U12	U13	U23
Cd1	0.0233 (3)	0.0213 (3)	0.0287 (3)	−0.00024 (18)	0.00174 (19)	0.00118 (18)
N1	0.038 (3)	0.023 (3)	0.024 (3)	−0.008 (2)	0.002 (2)	−0.001 (2)
N2	0.022 (3)	0.025 (3)	0.027 (3)	−0.003 (2)	0.003 (2)	0.000 (2)
N3	0.051 (4)	0.047 (4)	0.040 (3)	−0.023 (3)	0.001 (3)	−0.004 (3)
N4	0.022 (3)	0.025 (3)	0.023 (2)	−0.004 (2)	0.005 (2)	−0.003 (2)
N5	0.018 (3)	0.054 (4)	0.044 (3)	0.002 (3)	0.004 (3)	−0.008 (3)
O1	0.014 (2)	0.020 (2)	0.025 (2)	−0.0004 (16)	0.0012 (16)	0.0018 (17)
O2	0.023 (2)	0.018 (2)	0.033 (2)	−0.0007 (17)	0.0035 (18)	0.0075 (18)
C1	0.018 (3)	0.026 (3)	0.013 (3)	−0.004 (2)	0.000 (2)	−0.001 (2)
C2	0.015 (3)	0.028 (3)	0.014 (2)	−0.001 (2)	−0.001 (2)	−0.002 (2)
C3	0.019 (3)	0.031 (4)	0.031 (3)	0.000 (3)	−0.001 (3)	−0.001 (3)
C4	0.018 (4)	0.071 (6)	0.040 (4)	−0.012 (3)	0.011 (3)	−0.010 (4)
C5	0.022 (3)	0.043 (4)	0.034 (4)	−0.016 (3)	0.010 (3)	−0.003 (3)

Cd1—N1	2.202 (5)	N5—C4	1.324 (10)
Cd1—O2i	2.226 (4)	N5—C3	1.342 (8)
Cd1—O1	2.268 (4)	O1—C1	1.275 (7)
Cd1—N4	2.336 (5)	O2—C1	1.250 (7)
Cd1—O1ii	2.460 (4)	C1—C2	1.517 (8)
N1—N2	1.203 (7)	C2—C3	1.380 (8)
N1—Cd1iii	2.286 (5)	C3—H3A	0.9300
N2—N3	1.138 (8)	C4—C5	1.381 (11)
N4—C5	1.324 (8)	C4—H4A	0.9300
N4—C2	1.339 (8)	C5—H5B	0.9300
N1—Cd1—O2i	101.42 (19)	C2—N4—Cd1	113.6 (4)
N1—Cd1—O1	151.56 (18)	C4—N5—C3	115.6 (6)
O2i—Cd1—O1	94.12 (15)	C1—O1—Cd1	117.2 (4)
N1—Cd1—N1iv	102.45 (15)	C1—O1—Cd1ii	113.3 (3)
O2i—Cd1—N1iv	90.68 (18)	Cd1—O1—Cd1ii	104.11 (15)
O1—Cd1—N1iv	101.01 (17)	C1—O2—Cd1v	121.1 (4)
N1—Cd1—N4	94.7 (2)	O2—C1—O1	125.6 (5)
O2i—Cd1—N4	163.79 (17)	O2—C1—C2	117.0 (5)
O1—Cd1—N4	71.99 (16)	O1—C1—C2	117.4 (5)
N1iv—Cd1—N4	84.05 (18)	N4—C2—C3	121.3 (6)
N1—Cd1—O1ii	83.47 (16)	N4—C2—C1	116.7 (5)
O2i—Cd1—O1ii	80.03 (14)	C3—C2—C1	122.0 (5)
O1—Cd1—O1ii	75.89 (15)	N5—C3—C2	122.2 (6)
N1iv—Cd1—O1ii	169.88 (17)	N5—C3—H3A	118.9
N4—Cd1—O1ii	103.82 (15)	C2—C3—H3A	118.9
N2—N1—Cd1	115.8 (4)	N5—C4—C5	122.6 (6)
N2—N1—Cd1iii	119.1 (4)	N5—C4—H4A	118.7
Cd1—N1—Cd1iii	124.0 (2)	C5—C4—H4A	118.7
N3—N2—N1	178.0 (7)	N4—C5—C4	121.7 (7)
C5—N4—C2	116.6 (6)	N4—C5—H5B	119.1
C5—N4—Cd1	128.9 (5)	C4—C5—H5B	119.1