catena-Poly[di-μ(1,1)-azido-(1,10-phenanthroline)cadmium(II)].

The asymmetric unit of the title Cd(II) compound, [Cd(N(3))(2)(C(12)H(8)N(2))](n), contains a Cd(II) atom, located on a twofold axis passing through the middle of the phenanthroline mol-ecule, one azide ion and half of a 1,10-phenanthroline mol-ecule. The Cd(II) atom exhibits a distorted octa-hedral coordin-ation including one chelating 1,10-phenanthroline ligand and four azide ligands. The crystal structure features chains along the c direction in which azide groups doubly bridge two adjacent Cd(II) atoms in an end-on (EO) mode. Inter-chain π-π stacking inter-actions, with centroid-centroid separations of 3.408 (2) Å between the central aromatic rings of 1,10-phenanthroline mol-ecules, lead to a supra-molecular sheet parallel to the bc plane.

Related literature

For the structures of related metal-azido compounds, see: Goher et al. (2008 ▶); Ribas et al. (1999 ▶); Liu et al. (2007 ▶); Cano et al. (2005 ▶); Abu-Youssef et al. (2000 ▶); Bose et al. (2004 ▶); Mautner et al. (2010 ▶); Meyer et al. (2005 ▶); Gao et al. (2004 ▶).

Experimental

Crystal data

[Cd(N3)2(C12H8N2)]

M = 376.67

Monoclinic,

a = 19.4591 (17) Å

b = 10.2988 (6) Å

c = 6.8151 (6) Å

β = 106.033 (4)°

V = 1312.66 (18) Å3

Z = 4

Mo Kα radiation

μ = 1.67 mm−1

T = 293 K

0.30 × 0.20 × 0.18 mm

Data collection

Rigaku Mercury CCD diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2002 ▶) T min = 0.774, T max = 1.000

4185 measured reflections

1217 independent reflections

1133 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.020

wR(F 2) = 0.056

S = 1.05

1217 reflections

96 parameters

H-atom parameters constrained

Δρmax = 0.78 e Å−3

Δρmin = −0.48 e Å−3

Data collection: CrystalClear (Rigaku, 2002 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810019318/dn2567sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810019318/dn2567Isup2.hkl

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

[Cd(N3)2(C12H8N2)]	F(000) = 736
Mr = 376.67	Dx = 1.906 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1622 reflections
a = 19.4591 (17) Å	θ = 2.3–27.5°
b = 10.2988 (6) Å	µ = 1.67 mm−1
c = 6.8151 (6) Å	T = 293 K
β = 106.033 (4)°	Prism, pale-yellow
V = 1312.66 (18) Å3	0.30 × 0.20 × 0.18 mm
Z = 4

Rigaku Mercury CCD diffractometer	1217 independent reflections
Radiation source: fine-focus sealed tube	1133 reflections with I > 2σ(I)
graphite	Rint = 0.023
Detector resolution: 13.6612 pixels mm-1	θmax = 25.5°, θmin = 3.6°
CCD_Profile_fitting scans	h = −23→22
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002)	k = −12→12
Tmin = 0.774, Tmax = 1.000	l = −8→8
4185 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)] = 0.020	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.056	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.0373P)2 + 0.2202P] where P = (Fo2 + 2Fc2)/3
1217 reflections	(Δ/σ)max = 0.001
96 parameters	Δρmax = 0.78 e Å−3
0 restraints	Δρmin = −0.48 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	0.5000	0.922344 (19)	0.2500	0.03485 (12)
N1	0.43055 (13)	1.0473 (2)	−0.0103 (3)	0.0446 (5)
N2	0.37375 (13)	1.0889 (2)	−0.0144 (4)	0.0459 (6)
N3	0.31894 (16)	1.1315 (4)	−0.0167 (6)	0.0898 (10)
N11	0.43063 (10)	0.73525 (19)	0.1345 (3)	0.0367 (4)
C11	0.36250 (14)	0.7349 (3)	0.0214 (4)	0.0488 (6)
H11A	0.3404	0.8140	−0.0213	0.059*
C12	0.32340 (16)	0.6220 (4)	−0.0352 (5)	0.0587 (8)
H12A	0.2758	0.6260	−0.1114	0.070*
C13	0.35523 (17)	0.5055 (3)	0.0218 (4)	0.0551 (8)
H13A	0.3293	0.4291	−0.0144	0.066*
C14	0.42742 (16)	0.5003 (2)	0.1357 (4)	0.0447 (6)
C15	0.46270 (13)	0.6200 (2)	0.1908 (3)	0.0344 (5)
C16	0.46560 (18)	0.3819 (3)	0.1969 (4)	0.0552 (8)
H16A	0.4420	0.3032	0.1619	0.066*

	U11	U22	U33	U12	U13	U23
Cd1	0.03961 (17)	0.03359 (16)	0.02969 (16)	0.000	0.00680 (11)	0.000
N1	0.0461 (13)	0.0517 (11)	0.0384 (12)	0.0101 (11)	0.0156 (10)	0.0139 (10)
N2	0.0417 (14)	0.0477 (13)	0.0439 (13)	0.0009 (10)	0.0047 (10)	−0.0005 (9)
N3	0.0428 (16)	0.116 (3)	0.105 (3)	0.0208 (18)	0.0108 (16)	−0.008 (2)
N11	0.0368 (10)	0.0410 (11)	0.0332 (10)	0.0009 (9)	0.0109 (8)	−0.0043 (8)
C11	0.0405 (13)	0.0601 (17)	0.0449 (14)	0.0015 (13)	0.0099 (11)	−0.0113 (13)
C12	0.0430 (15)	0.084 (2)	0.0481 (16)	−0.0126 (16)	0.0112 (13)	−0.0179 (16)
C13	0.0651 (19)	0.0630 (18)	0.0434 (15)	−0.0282 (16)	0.0257 (14)	−0.0187 (13)
C14	0.0678 (18)	0.0436 (14)	0.0314 (12)	−0.0137 (12)	0.0282 (13)	−0.0088 (10)
C15	0.0436 (13)	0.0385 (11)	0.0241 (11)	−0.0021 (11)	0.0146 (10)	−0.0024 (9)
C16	0.099 (2)	0.0354 (11)	0.0409 (16)	−0.0135 (14)	0.0363 (15)	−0.0077 (11)

Cd1—N1i	2.303 (2)	C11—C12	1.385 (5)
Cd1—N1	2.303 (2)	C11—H11A	0.9300
Cd1—N11	2.3596 (19)	C12—C13	1.357 (5)
Cd1—N11i	2.3596 (19)	C12—H12A	0.9300
Cd1—N1ii	2.411 (2)	C13—C14	1.406 (4)
Cd1—N1iii	2.411 (2)	C13—H13A	0.9300
N1—N2	1.179 (3)	C14—C15	1.410 (4)
N1—Cd1ii	2.411 (2)	C14—C16	1.429 (4)
N2—N3	1.149 (4)	C15—C15i	1.453 (5)
N11—C11	1.337 (3)	C16—C16i	1.335 (7)
N11—C15	1.347 (3)	C16—H16A	0.9300
N1i—Cd1—N1	112.07 (12)	C11—N11—Cd1	125.41 (18)
N1i—Cd1—N11	150.83 (8)	C15—N11—Cd1	116.58 (15)
N1—Cd1—N11	92.25 (8)	N11—C11—C12	122.9 (3)
N1i—Cd1—N11i	92.25 (8)	N11—C11—H11A	118.5
N1—Cd1—N11i	150.83 (8)	C12—C11—H11A	118.5
N11—Cd1—N11i	70.51 (9)	C13—C12—C11	119.4 (3)
N1i—Cd1—N1ii	97.46 (8)	C13—C12—H12A	120.3
N1—Cd1—N1ii	74.05 (9)	C11—C12—H12A	120.3
N11—Cd1—N1ii	104.83 (8)	C12—C13—C14	119.9 (3)
N11i—Cd1—N1ii	87.47 (7)	C12—C13—H13A	120.0
N1i—Cd1—N1iii	74.05 (9)	C14—C13—H13A	120.0
N1—Cd1—N1iii	97.46 (8)	C13—C14—C15	116.9 (3)
N11—Cd1—N1iii	87.47 (7)	C13—C14—C16	123.6 (3)
N11i—Cd1—N1iii	104.83 (8)	C15—C14—C16	119.5 (3)
N1ii—Cd1—N1iii	165.09 (11)	N11—C15—C14	122.8 (2)
N2—N1—Cd1	124.66 (19)	N11—C15—C15i	118.13 (13)
N2—N1—Cd1ii	129.35 (18)	C14—C15—C15i	119.09 (16)
Cd1—N1—Cd1ii	105.95 (9)	C16i—C16—C14	121.41 (17)
N3—N2—N1	178.8 (3)	C16i—C16—H16A	119.3
C11—N11—C15	118.0 (2)	C14—C16—H16A	119.3