catena-Poly[[(4,4'-dimethyl-2,2'-bipyridine-κ(2) N,N')cadmium]-di-μ-bromido].

In the crystal of the title polymeric compound, [CdBr2(C12H12N2)] n , the Cd(II) cation is located on a twofold rotation axis and is six-coordinated in a distorted octa-hedral geometry formed by two N atoms from the 4,4'-dimethyl-2,2'-bipyridine ligand and by four bridging Br(-) anions. The bridging function of the Br(-) anions leads to a polymeric chain running along the c axis. Weak C-H⋯π inter-actions observed between adjacent chains are effective in the stabilization of the three-dimensional packing.

Related literature

For related structures, see: Ahmadi et al. (2008 ▶); Alizadeh et al. (2010 ▶); Amani et al. (2009 ▶); Bellusci et al. (2008 ▶); Han et al. (2006 ▶); Hojjat Kashani et al. (2008 ▶); Kalateh et al. (2008 ▶, 2010 ▶); Shirvan & Haydari Dezfuli (2012 ▶); Sofetis et al. (2006 ▶); Willett et al. (2001 ▶); Yousefi et al. (2008 ▶); Zhang (2007 ▶).

Experimental

Crystal data

[CdBr2(C12H12N2)]

M = 456.45

Monoclinic,

a = 17.979 (4) Å

b = 10.5319 (18) Å

c = 7.4496 (16) Å

β = 108.403 (17)°

V = 1338.5 (5) Å3

Z = 4

Mo Kα radiation

μ = 7.58 mm−1

T = 298 K

0.25 × 0.21 × 0.20 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.188, T max = 0.246

3392 measured reflections

1313 independent reflections

909 reflections with I > 2σ(I)

R int = 0.095

Refinement

R[F 2 > 2σ(F 2)] = 0.079

wR(F 2) = 0.155

S = 1.24

1313 reflections

78 parameters

H-atom parameters constrained

Δρmax = 1.20 e Å−3

Δρmin = −0.88 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; 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.

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812046636/xu5649sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812046636/xu5649Isup2.hkl

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

[CdBr2(C12H12N2)]	F(000) = 864
Mr = 456.45	Dx = 2.265 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3392 reflections
a = 17.979 (4) Å	θ = 2.3–26.0°
b = 10.5319 (18) Å	µ = 7.58 mm−1
c = 7.4496 (16) Å	T = 298 K
β = 108.403 (17)°	Prism, colorless
V = 1338.5 (5) Å3	0.25 × 0.21 × 0.20 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	1313 independent reflections
Radiation source: fine-focus sealed tube	909 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.095
ω scans	θmax = 26.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −22→22
Tmin = 0.188, Tmax = 0.246	k = −12→12
3392 measured reflections	l = −7→9

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)] = 0.079	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.155	H-atom parameters constrained
S = 1.24	w = 1/[σ2(Fo2) + (0.0098P)2 + 54.7076P] where P = (Fo2 + 2Fc2)/3
1313 reflections	(Δ/σ)max = 0.022
78 parameters	Δρmax = 1.20 e Å−3
0 restraints	Δρmin = −0.88 e Å−3

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.

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.92501 (14)	0.2500	0.0312 (4)
Br1	0.09337 (9)	1.08683 (16)	0.4997 (2)	0.0439 (5)
N1	−0.0688 (6)	0.7414 (11)	0.1090 (15)	0.030 (3)
C6	−0.0397 (7)	0.6266 (12)	0.1779 (18)	0.023 (3)
C5	−0.0804 (7)	0.5157 (13)	0.111 (2)	0.030 (3)
H5	−0.0585	0.4376	0.1574	0.036*
C1	−0.1384 (8)	0.7427 (15)	−0.025 (2)	0.042 (4)
H1	−0.1579	0.8209	−0.0767	0.050*
C3	−0.1535 (8)	0.5209 (14)	−0.025 (2)	0.031 (3)
C4	−0.2002 (8)	0.4012 (14)	−0.094 (2)	0.040 (4)
H4A	−0.2098	0.3586	0.0101	0.048*
H4B	−0.1712	0.3462	−0.1505	0.048*
H4C	−0.2493	0.4229	−0.1869	0.048*
C2	−0.1825 (8)	0.6396 (14)	−0.091 (2)	0.036 (3)
H2	−0.2318	0.6478	−0.1806	0.043*

	U11	U22	U33	U12	U13	U23
Cd1	0.0363 (8)	0.0203 (7)	0.0304 (9)	0.000	0.0011 (6)	0.000
Br1	0.0434 (10)	0.0394 (9)	0.0520 (12)	−0.0169 (7)	0.0195 (8)	−0.0153 (8)
N1	0.032 (6)	0.027 (5)	0.022 (6)	−0.009 (5)	−0.005 (4)	−0.006 (5)
C6	0.018 (6)	0.024 (6)	0.030 (7)	0.002 (5)	0.009 (5)	0.002 (6)
C5	0.019 (6)	0.031 (7)	0.045 (9)	0.002 (5)	0.015 (6)	−0.002 (6)
C1	0.034 (8)	0.030 (7)	0.046 (9)	0.003 (6)	−0.008 (7)	0.010 (7)
C3	0.027 (7)	0.042 (8)	0.023 (7)	0.001 (6)	0.005 (5)	−0.010 (6)
C4	0.037 (8)	0.044 (9)	0.035 (8)	−0.012 (7)	0.006 (6)	−0.003 (7)
C2	0.026 (7)	0.042 (8)	0.031 (8)	0.002 (6)	−0.005 (6)	0.004 (7)

Cd1—N1i	2.357 (10)	C5—C3	1.383 (18)
Cd1—N1	2.357 (10)	C5—H5	0.9300
Cd1—Br1i	2.6852 (17)	C1—C2	1.34 (2)
Cd1—Br1	2.6852 (17)	C1—H1	0.9300
Cd1—Br1ii	2.8789 (16)	C3—C2	1.39 (2)
Cd1—Br1iii	2.8790 (16)	C3—C4	1.513 (19)
Br1—Cd1iii	2.8789 (16)	C4—H4A	0.9600
N1—C1	1.331 (16)	C4—H4B	0.9600
N1—C6	1.353 (17)	C4—H4C	0.9600
C6—C5	1.384 (18)	C2—H2	0.9300
C6—C6i	1.49 (2)
N1i—Cd1—N1	69.7 (5)	N1—C6—C6i	116.2 (7)
N1i—Cd1—Br1i	162.8 (3)	C5—C6—C6i	122.4 (7)
N1—Cd1—Br1i	95.0 (3)	C3—C5—C6	120.1 (13)
N1i—Cd1—Br1	95.0 (3)	C3—C5—H5	119.9
N1—Cd1—Br1	162.8 (3)	C6—C5—H5	119.9
Br1i—Cd1—Br1	101.21 (9)	N1—C1—C2	125.0 (14)
N1i—Cd1—Br1ii	85.5 (3)	N1—C1—H1	117.5
N1—Cd1—Br1ii	90.4 (3)	C2—C1—H1	117.5
Br1i—Cd1—Br1ii	86.77 (5)	C5—C3—C2	117.4 (13)
Br1—Cd1—Br1ii	96.39 (5)	C5—C3—C4	121.0 (13)
N1i—Cd1—Br1iii	90.4 (3)	C2—C3—C4	121.6 (12)
N1—Cd1—Br1iii	85.5 (3)	C3—C4—H4A	109.5
Br1i—Cd1—Br1iii	96.39 (5)	C3—C4—H4B	109.5
Br1—Cd1—Br1iii	86.77 (5)	H4A—C4—H4B	109.5
Br1ii—Cd1—Br1iii	175.03 (9)	C3—C4—H4C	109.5
Cd1—Br1—Cd1iii	93.23 (5)	H4A—C4—H4C	109.5
C1—N1—C6	116.9 (12)	H4B—C4—H4C	109.5
C1—N1—Cd1	124.3 (10)	C1—C2—C3	119.1 (12)
C6—N1—Cd1	118.6 (8)	C1—C2—H2	120.4
N1—C6—C5	121.3 (11)	C3—C2—H2	120.4
N1i—Cd1—Br1—Cd1iii	−90.1 (3)	Br1iii—Cd1—N1—C6	−89.3 (10)
N1—Cd1—Br1—Cd1iii	−63.5 (10)	C1—N1—C6—C5	0 (2)
Br1i—Cd1—Br1—Cd1iii	95.88 (5)	Cd1—N1—C6—C5	175.0 (10)
Br1ii—Cd1—Br1—Cd1iii	−176.16 (7)	C1—N1—C6—C6i	177.6 (15)
Br1iii—Cd1—Br1—Cd1iii	0.0	Cd1—N1—C6—C6i	−7.7 (19)
N1i—Cd1—N1—C1	177.1 (15)	N1—C6—C5—C3	−2 (2)
Br1i—Cd1—N1—C1	−11.0 (12)	C6i—C6—C5—C3	−179.3 (14)
Br1—Cd1—N1—C1	148.7 (10)	C6—N1—C1—C2	2 (2)
Br1ii—Cd1—N1—C1	−97.8 (12)	Cd1—N1—C1—C2	−171.9 (13)
Br1iii—Cd1—N1—C1	85.0 (12)	C6—C5—C3—C2	1 (2)
N1i—Cd1—N1—C6	2.9 (7)	C6—C5—C3—C4	−177.8 (13)
Br1i—Cd1—N1—C6	174.7 (9)	N1—C1—C2—C3	−3 (3)
Br1—Cd1—N1—C6	−25.6 (17)	C5—C3—C2—C1	1 (2)
Br1ii—Cd1—N1—C6	87.9 (10)	C4—C3—C2—C1	−179.7 (15)

D—H···A	D—H	H···A	D···A	D—H···A
C4—H4B···Cgiv	0.96	2.84	3.575 (16)	135

Table 1

Selected bond lengths (Å)

Cd1—N1	2.357 (10)
Cd1—Br1	2.6852 (17)
Cd1—Br1i	2.8789 (16)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

Cg is the centroid of the N1-pyridine ring.

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C4—H4B⋯Cg ii	0.96	2.84	3.575 (16)	135

Symmetry code: (ii) .