Dibromidobis(1,10-phenanthroline-κ2N,N′)cadmium(II)

Sun, Y.-H.; Luo, S.-F.; Zhang, X.-Z.; Du, Z.-Y.

doi:10.1107/S1600536809020352

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 7| July 2009| Page m708

doi:10.1107/S1600536809020352

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Dibromidobis(1,10-phenanthroline-κ²N,N′)cadmium(II)

Yu-Hui Sun,^a Shu-Fen Luo,^a Xiu-Zhi Zhang ^a and Zi-Yi Du ^a ^*

^aCollege of Chemistry and Life Science, Gannan Normal University, Ganzhou, Jiangxi 341000, People's Republic of China
^*Correspondence e-mail: ziyidu@gmail.com

(Received 23 May 2009; accepted 28 May 2009; online 6 June 2009)

The title compound, [CdBr₂(C₁₂H₈N₂)₂], synthesized by the hydrothermal reaction of Cd(CH₃COO)₂·2H₂O with NaBr and 1,10-phenanthroline, has the Cd^II cation coordinated by two Br⁻ anions and four N atoms from two 1,10-phenanthroline ligands in a distorted octahedral geometry. The crystal packing is stabilized by intermolecular π–π interactions with centroid–centroid distances 3.572 (1) and 3.671 (1) Å together with C—H⋯Br hydrogen bonds.

Related literature

For other cadmium–halogen compounds with 1,10-phenanthroline (phen) as a coligand, see: Cao et al. (2007 ); Chen et al. (2003 ); Guo et al. (2006 ); He et al. (2005 ); Li et al. (2007 ); Wang et al. (1996 ); Zhang (2007 ). For bond-length data, see: Allen et al. (1987 ).

Experimental

Crystal data

[CdBr₂(C₁₂H₈N₂)₂]
M_r = 632.63
Triclinic, $[P \overline 1]$
a = 9.3996 (2) Å
b = 10.1421 (3) Å
c = 12.8441 (3) Å
α = 78.927 (2)°
β = 81.303 (1)°
γ = 70.633 (1)°
V = 1128.58 (5) Å³
Z = 2
Mo Kα radiation
μ = 4.53 mm⁻¹
T = 296 K
0.30 × 0.28 × 0.06 mm

Data collection

Bruker SMART APEXII diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2008 ) T_min = 0.279, T_max = 0.762
15420 measured reflections
5656 independent reflections
4515 reflections with I > 2σ(I)
R_int = 0.026

Refinement

R[F² > 2σ(F²)] = 0.037
wR(F²) = 0.109
S = 1.03
5656 reflections
280 parameters
H-atom parameters constrained
Δρ_max = 1.05 e Å⁻³
Δρ_min = −1.16 e Å⁻³

Table 1
Selected geometric parameters (Å, °)

Cd1—N3	2.359 (3)
Cd1—N2	2.367 (3)
Cd1—N1	2.442 (3)
Cd1—N4	2.471 (3)
Cd1—Br1	2.6249 (6)
Cd1—Br2	2.6913 (5)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C3—H3A⋯Br2ⁱ	0.93	2.81	3.731 (5)	171
C20—H20A⋯Br2ⁱⁱ	0.93	2.88	3.776 (5)	162
Symmetry codes: (i) x-1, y, z; (ii) x-1, y+1, z.

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); 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: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809020352/sj2628sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809020352/sj2628Isup2.hkl

checkCIF report

Comment top

Recently, there have been a number of reports of cadmium-halogen complexes with 1,10-phenanthroline (phen) as a coligand (Cao et al., 2007; Chen et al., 2003; Guo et al., 2006; He et al., 2005; Li et al., 2007; Wang et al., 1996; Zhang, et al., 2007). We have synthesized the mononuclear title complex [CdBr₂(phen)₂], (I), Fig 1. The Cd^II cation is coordinated by two Br^- anions and four N atoms from two 1,10-phenanthroline ligands in a distorted octahedral geometry, Table 1. The Cd—Br and Cd—N bond lengths are in the expected ranges (Allen et al. 1987). It is worthy of note that compound I crystallizes in the triclinic space group P-1 , while the analogous mononuclear chlorido and iodido complexes [CdCl₂(phen)₂] (Wang et al., 1996) and [CdI₂(phen)₂] (Cao et al., 2007) crystallize in the monoclinic, P21/c, and orthorhombic, Pbcn, space groups respectively.

The crystal packing is stabilized by intermolecular π–π interactions between the phen rings, with centroid-centroid distances of 3.572 (1) Å (from two adjacent C13/C14/C15/C16/C24/N3 rings) and 3.671 (1) Å (from two adjacent C7/C8/C9/C10/N2/C11 rings), and C—H···Br hydrogen bonds, Table 2.

Related literature top

For other cadmium–halogen compounds with 1,10-phenanthroline (phen) as a coligand, see: Cao et al. (2007); Chen et al. (2003); Guo et al. (2006); He et al. (2005); Li et al. (2007); Wang et al. (1996); Zhang (2007). For bond-length data, see: Allen et al. (1987).

Experimental top

A mixture of Cd(CH₃COO)₂.2(H₂O) (67 mg, 0.25 mmol), NaBr (36 mg, 0.35 mmol) and 1,10-phenanthroline (69 mg, 0.35 mmol) in 10 ml distilled water was put into a Parr Teflon-lined autoclave (23 ml) and heated at 413 K for 3 days. On cooling, yellow block-shaped crystals of compound I were collected in a ca 55% yield based on Cd.

Computing details top

Data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); 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: SHELXL97 (Sheldrick, 2008).

Figures top

Fig. 1. The molecular structure of compound I, with displacement ellipsoids drawn at the 30% probability level for non-H atoms.

Dibromidobis(1,10-phenanthroline-κ²N,N')cadmium(II) top

Crystal data top

[CdBr₂(C₁₂H₈N₂)₂]	Z = 2
M_r = 632.63	F(000) = 612
Triclinic, P1	D_x = 1.862 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.3996 (2) Å	Cell parameters from 15420 reflections
b = 10.1421 (3) Å	θ = 1.6–28.4°
c = 12.8441 (3) Å	µ = 4.53 mm⁻¹
α = 78.927 (2)°	T = 296 K
β = 81.303 (1)°	Block, yellow
γ = 70.633 (1)°	0.30 × 0.28 × 0.06 mm
V = 1128.58 (5) Å³

Data collection top

Bruker SMART APEXII diffractometer	5656 independent reflections
Radiation source: fine-focus sealed tube	4515 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.026
ϕ and ω scans	θ_max = 28.4°, θ_min = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −12→12
T_min = 0.279, T_max = 0.762	k = −13→12
15420 measured reflections	l = −17→16

Refinement top

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)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.109	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0576P)² + 1.3724P] where P = (F_o² + 2F_c²)/3
5656 reflections	(Δ/σ)_max = 0.001
280 parameters	Δρ_max = 1.05 e Å⁻³
0 restraints	Δρ_min = −1.16 e Å⁻³

Crystal data top

[CdBr₂(C₁₂H₈N₂)₂]	γ = 70.633 (1)°
M_r = 632.63	V = 1128.58 (5) Å³
Triclinic, P1	Z = 2
a = 9.3996 (2) Å	Mo Kα radiation
b = 10.1421 (3) Å	µ = 4.53 mm⁻¹
c = 12.8441 (3) Å	T = 296 K
α = 78.927 (2)°	0.30 × 0.28 × 0.06 mm
β = 81.303 (1)°

Data collection top

Bruker SMART APEXII diffractometer	5656 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2008)	4515 reflections with I > 2σ(I)
T_min = 0.279, T_max = 0.762	R_int = 0.026
15420 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.037	0 restraints
wR(F²) = 0.109	H-atom parameters constrained
S = 1.03	Δρ_max = 1.05 e Å⁻³
5656 reflections	Δρ_min = −1.16 e Å⁻³
280 parameters

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	0.55044 (3)	0.23874 (3)	0.24464 (2)	0.03912 (10)
Br1	0.74883 (7)	0.36969 (6)	0.16057 (4)	0.06865 (16)
Br2	0.71950 (5)	−0.02183 (4)	0.32529 (4)	0.05049 (13)
N1	0.3404 (4)	0.1407 (3)	0.2733 (3)	0.0423 (7)
N2	0.4886 (4)	0.2069 (4)	0.0812 (2)	0.0430 (7)
N3	0.4726 (4)	0.3143 (4)	0.4127 (3)	0.0451 (8)
N4	0.3237 (4)	0.4503 (4)	0.2368 (3)	0.0492 (8)
C1	0.2693 (5)	0.1083 (5)	0.3666 (4)	0.0557 (11)
H1A	0.3048	0.1158	0.4283	0.067*
C2	0.1434 (6)	0.0635 (7)	0.3752 (5)	0.0752 (16)
H2A	0.0963	0.0413	0.4423	0.090*
C3	0.0887 (6)	0.0519 (7)	0.2884 (6)	0.0803 (17)
H3A	0.0026	0.0240	0.2948	0.096*
C4	0.1629 (5)	0.0824 (5)	0.1871 (5)	0.0616 (12)
C5	0.1163 (6)	0.0697 (7)	0.0888 (6)	0.0797 (17)
H5A	0.0316	0.0411	0.0905	0.096*
C6	0.1928 (7)	0.0986 (6)	−0.0054 (5)	0.0750 (16)
H6A	0.1618	0.0864	−0.0674	0.090*
C7	0.3194 (6)	0.1471 (5)	−0.0124 (4)	0.0545 (11)
C8	0.4023 (7)	0.1798 (5)	−0.1086 (4)	0.0663 (14)
H8A	0.3750	0.1697	−0.1725	0.080*
C9	0.5217 (8)	0.2258 (6)	−0.1086 (4)	0.0716 (15)
H9A	0.5761	0.2485	−0.1724	0.086*
C10	0.5626 (6)	0.2389 (5)	−0.0119 (3)	0.0569 (11)
H10A	0.6445	0.2712	−0.0126	0.068*
C11	0.3688 (5)	0.1622 (4)	0.0822 (3)	0.0427 (9)
C12	0.2892 (4)	0.1273 (4)	0.1839 (3)	0.0436 (9)
C13	0.5464 (6)	0.2500 (5)	0.4971 (3)	0.0561 (11)
H13A	0.6328	0.1729	0.4895	0.067*
C14	0.5008 (7)	0.2923 (6)	0.5971 (4)	0.0678 (14)
H14A	0.5570	0.2452	0.6544	0.081*
C15	0.3737 (8)	0.4027 (6)	0.6098 (4)	0.0707 (15)
H15A	0.3421	0.4321	0.6761	0.085*
C16	0.2903 (6)	0.4723 (5)	0.5235 (4)	0.0593 (12)
C17	0.1551 (8)	0.5900 (6)	0.5292 (5)	0.0803 (18)
H17A	0.1201	0.6239	0.5937	0.096*
C18	0.0766 (8)	0.6533 (7)	0.4438 (5)	0.0835 (18)
H18A	−0.0132	0.7272	0.4511	0.100*
C19	0.1298 (6)	0.6082 (5)	0.3421 (4)	0.0666 (14)
C20	0.0546 (7)	0.6714 (7)	0.2503 (5)	0.089 (2)
H20A	−0.0360	0.7451	0.2543	0.106*
C21	0.1138 (8)	0.6255 (7)	0.1547 (5)	0.090 (2)
H21A	0.0651	0.6681	0.0933	0.108*
C22	0.2493 (6)	0.5126 (5)	0.1514 (4)	0.0639 (13)
H22A	0.2886	0.4801	0.0868	0.077*
C23	0.2659 (5)	0.4952 (4)	0.3313 (4)	0.0505 (10)
C24	0.3446 (5)	0.4250 (4)	0.4241 (3)	0.0467 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.04326 (16)	0.04325 (16)	0.03189 (14)	−0.01209 (11)	−0.00285 (10)	−0.01124 (11)
Br1	0.0775 (4)	0.0791 (4)	0.0600 (3)	−0.0404 (3)	0.0076 (3)	−0.0180 (3)
Br2	0.0427 (2)	0.0468 (2)	0.0585 (3)	−0.00646 (17)	−0.00875 (18)	−0.01007 (19)
N1	0.0415 (17)	0.0412 (17)	0.0432 (17)	−0.0114 (13)	−0.0039 (13)	−0.0065 (14)
N2	0.0506 (19)	0.0442 (18)	0.0348 (16)	−0.0137 (15)	−0.0054 (14)	−0.0081 (13)
N3	0.059 (2)	0.0428 (17)	0.0360 (16)	−0.0165 (15)	−0.0029 (14)	−0.0122 (14)
N4	0.060 (2)	0.0411 (18)	0.0392 (17)	−0.0078 (16)	−0.0006 (15)	−0.0049 (14)
C1	0.055 (3)	0.060 (3)	0.051 (2)	−0.020 (2)	0.005 (2)	−0.010 (2)
C2	0.055 (3)	0.089 (4)	0.082 (4)	−0.033 (3)	0.021 (3)	−0.016 (3)
C3	0.044 (3)	0.100 (4)	0.106 (5)	−0.036 (3)	0.004 (3)	−0.024 (4)
C4	0.040 (2)	0.066 (3)	0.084 (3)	−0.015 (2)	−0.011 (2)	−0.021 (3)
C5	0.054 (3)	0.094 (4)	0.107 (5)	−0.027 (3)	−0.034 (3)	−0.023 (4)
C6	0.070 (3)	0.079 (4)	0.084 (4)	−0.012 (3)	−0.040 (3)	−0.027 (3)
C7	0.069 (3)	0.046 (2)	0.051 (2)	−0.011 (2)	−0.027 (2)	−0.0098 (19)
C8	0.094 (4)	0.058 (3)	0.046 (2)	−0.011 (3)	−0.031 (3)	−0.011 (2)
C9	0.110 (5)	0.073 (3)	0.035 (2)	−0.033 (3)	−0.007 (2)	−0.010 (2)
C10	0.074 (3)	0.065 (3)	0.035 (2)	−0.028 (2)	−0.001 (2)	−0.0093 (19)
C11	0.045 (2)	0.0382 (19)	0.0409 (19)	−0.0033 (16)	−0.0134 (16)	−0.0078 (16)
C12	0.0322 (18)	0.042 (2)	0.055 (2)	−0.0053 (15)	−0.0084 (16)	−0.0110 (17)
C13	0.076 (3)	0.055 (3)	0.042 (2)	−0.021 (2)	−0.012 (2)	−0.0130 (19)
C14	0.102 (4)	0.070 (3)	0.041 (2)	−0.035 (3)	−0.012 (2)	−0.012 (2)
C15	0.113 (5)	0.072 (3)	0.040 (2)	−0.048 (3)	0.016 (3)	−0.024 (2)
C16	0.081 (3)	0.052 (3)	0.050 (2)	−0.028 (2)	0.015 (2)	−0.022 (2)
C17	0.098 (4)	0.070 (3)	0.068 (4)	−0.021 (3)	0.029 (3)	−0.038 (3)
C18	0.082 (4)	0.073 (4)	0.082 (4)	−0.002 (3)	0.017 (3)	−0.037 (3)
C19	0.066 (3)	0.050 (3)	0.069 (3)	−0.002 (2)	0.007 (2)	−0.014 (2)
C20	0.075 (4)	0.068 (4)	0.089 (4)	0.017 (3)	−0.004 (3)	−0.009 (3)
C21	0.089 (4)	0.071 (4)	0.074 (4)	0.023 (3)	−0.019 (3)	−0.005 (3)
C22	0.067 (3)	0.058 (3)	0.051 (3)	0.000 (2)	−0.007 (2)	−0.005 (2)
C23	0.058 (2)	0.037 (2)	0.052 (2)	−0.0112 (18)	0.0064 (19)	−0.0112 (17)
C24	0.063 (3)	0.0366 (19)	0.042 (2)	−0.0199 (18)	0.0084 (18)	−0.0128 (16)

Geometric parameters (Å, º) top

Cd1—N3	2.359 (3)	C7—C11	1.415 (5)
Cd1—N2	2.367 (3)	C8—C9	1.350 (9)
Cd1—N1	2.442 (3)	C8—H8A	0.9300
Cd1—N4	2.471 (3)	C9—C10	1.396 (6)
Cd1—Br1	2.6249 (6)	C9—H9A	0.9300
Cd1—Br2	2.6913 (5)	C10—H10A	0.9300
N1—C1	1.319 (5)	C11—C12	1.448 (6)
N1—C12	1.356 (5)	C13—C14	1.393 (6)
N2—C10	1.329 (5)	C13—H13A	0.9300
N2—C11	1.344 (5)	C14—C15	1.354 (8)
N3—C13	1.318 (6)	C14—H14A	0.9300
N3—C24	1.358 (5)	C15—C16	1.391 (8)
N4—C22	1.328 (6)	C15—H15A	0.9300
N4—C23	1.351 (5)	C16—C24	1.413 (6)
C1—C2	1.384 (7)	C16—C17	1.430 (8)
C1—H1A	0.9300	C17—C18	1.350 (9)
C2—C3	1.336 (9)	C17—H17A	0.9300
C2—H2A	0.9300	C18—C19	1.430 (7)
C3—C4	1.410 (8)	C18—H18A	0.9300
C3—H3A	0.9300	C19—C20	1.401 (8)
C4—C12	1.399 (6)	C19—C23	1.416 (6)
C4—C5	1.438 (8)	C20—C21	1.370 (8)
C5—C6	1.344 (9)	C20—H20A	0.9300
C5—H5A	0.9300	C21—C22	1.404 (7)
C6—C7	1.417 (8)	C21—H21A	0.9300
C6—H6A	0.9300	C22—H22A	0.9300
C7—C8	1.402 (8)	C23—C24	1.437 (6)

N3—Cd1—N2	149.72 (12)	C7—C8—H8A	119.9
N3—Cd1—N1	88.27 (12)	C8—C9—C10	119.4 (5)
N2—Cd1—N1	69.02 (12)	C8—C9—H9A	120.3
N3—Cd1—N4	68.75 (12)	C10—C9—H9A	120.3
N2—Cd1—N4	86.08 (12)	N2—C10—C9	122.4 (5)
N1—Cd1—N4	76.42 (12)	N2—C10—H10A	118.8
N3—Cd1—Br1	103.12 (9)	C9—C10—H10A	118.8
N2—Cd1—Br1	96.15 (9)	N2—C11—C7	122.3 (4)
N1—Cd1—Br1	163.88 (8)	N2—C11—C12	118.4 (3)
N4—Cd1—Br1	96.90 (9)	C7—C11—C12	119.3 (4)
N3—Cd1—Br2	94.02 (9)	N1—C12—C4	122.3 (4)
N2—Cd1—Br2	103.63 (8)	N1—C12—C11	118.1 (4)
N1—Cd1—Br2	85.87 (8)	C4—C12—C11	119.6 (4)
N4—Cd1—Br2	155.34 (9)	N3—C13—C14	123.0 (5)
Br1—Cd1—Br2	104.380 (19)	N3—C13—H13A	118.5
C1—N1—C12	118.6 (4)	C14—C13—H13A	118.5
C1—N1—Cd1	125.6 (3)	C15—C14—C13	119.2 (5)
C12—N1—Cd1	115.7 (3)	C15—C14—H14A	120.4
C10—N2—C11	118.8 (4)	C13—C14—H14A	120.4
C10—N2—Cd1	122.5 (3)	C14—C15—C16	120.0 (4)
C11—N2—Cd1	118.6 (2)	C14—C15—H15A	120.0
C13—N3—C24	118.6 (4)	C16—C15—H15A	120.0
C13—N3—Cd1	122.3 (3)	C15—C16—C24	117.7 (5)
C24—N3—Cd1	119.1 (3)	C15—C16—C17	123.9 (5)
C22—N4—C23	119.0 (4)	C24—C16—C17	118.3 (5)
C22—N4—Cd1	125.6 (3)	C18—C17—C16	122.0 (5)
C23—N4—Cd1	115.0 (3)	C18—C17—H17A	119.0
N1—C1—C2	121.9 (5)	C16—C17—H17A	119.0
N1—C1—H1A	119.0	C17—C18—C19	120.7 (5)
C2—C1—H1A	119.0	C17—C18—H18A	119.6
C3—C2—C1	120.8 (5)	C19—C18—H18A	119.6
C3—C2—H2A	119.6	C20—C19—C23	117.2 (5)
C1—C2—H2A	119.6	C20—C19—C18	123.3 (5)
C2—C3—C4	119.3 (5)	C23—C19—C18	119.5 (5)
C2—C3—H3A	120.3	C21—C20—C19	120.3 (5)
C4—C3—H3A	120.3	C21—C20—H20A	119.8
C12—C4—C3	117.0 (5)	C19—C20—H20A	119.8
C12—C4—C5	119.0 (5)	C20—C21—C22	118.6 (5)
C3—C4—C5	124.0 (5)	C20—C21—H21A	120.7
C6—C5—C4	121.3 (5)	C22—C21—H21A	120.7
C6—C5—H5A	119.4	N4—C22—C21	122.6 (5)
C4—C5—H5A	119.4	N4—C22—H22A	118.7
C5—C6—C7	121.5 (5)	C21—C22—H22A	118.7
C5—C6—H6A	119.3	N4—C23—C19	122.2 (4)
C7—C6—H6A	119.3	N4—C23—C24	118.9 (4)
C8—C7—C11	117.0 (5)	C19—C23—C24	119.0 (4)
C8—C7—C6	123.8 (5)	N3—C24—C16	121.5 (4)
C11—C7—C6	119.3 (5)	N3—C24—C23	118.1 (3)
C9—C8—C7	120.2 (4)	C16—C24—C23	120.4 (4)
C9—C8—H8A	119.9

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3A···Br2ⁱ	0.93	2.81	3.731 (5)	171
C20—H20A···Br2ⁱⁱ	0.93	2.88	3.776 (5)	162

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

Experimental details

Crystal data
Chemical formula	[CdBr₂(C₁₂H₈N₂)₂]
M_r	632.63
Crystal system, space group	Triclinic, P1
Temperature (K)	296
a, b, c (Å)	9.3996 (2), 10.1421 (3), 12.8441 (3)
α, β, γ (°)	78.927 (2), 81.303 (1), 70.633 (1)
V (Å³)	1128.58 (5)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	4.53
Crystal size (mm)	0.30 × 0.28 × 0.06

Data collection
Diffractometer	Bruker SMART APEXII diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2008)
T_min, T_max	0.279, 0.762
No. of measured, independent and observed [I > 2σ(I)] reflections	15420, 5656, 4515
R_int	0.026
(sin θ/λ)_max (Å⁻¹)	0.668

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.037, 0.109, 1.03
No. of reflections	5656
No. of parameters	280
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.05, −1.16

Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top

Cd1—N3	2.359 (3)	Cd1—N4	2.471 (3)
Cd1—N2	2.367 (3)	Cd1—Br1	2.6249 (6)
Cd1—N1	2.442 (3)	Cd1—Br2	2.6913 (5)

N3—Cd1—N2	149.72 (12)	N1—Cd1—Br1	163.88 (8)
N3—Cd1—N1	88.27 (12)	N4—Cd1—Br1	96.90 (9)
N2—Cd1—N1	69.02 (12)	N3—Cd1—Br2	94.02 (9)
N3—Cd1—N4	68.75 (12)	N2—Cd1—Br2	103.63 (8)
N2—Cd1—N4	86.08 (12)	N1—Cd1—Br2	85.87 (8)
N1—Cd1—N4	76.42 (12)	N4—Cd1—Br2	155.34 (9)
N3—Cd1—Br1	103.12 (9)	Br1—Cd1—Br2	104.380 (19)
N2—Cd1—Br1	96.15 (9)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3A···Br2ⁱ	0.93	2.81	3.731 (5)	171.4
C20—H20A···Br2ⁱⁱ	0.93	2.88	3.776 (5)	162.3

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

Acknowledgements

This work was supported by the Natural Science Foundation (NSF) of Jiangxi Province (grant No. 2008GQH0013), the NSF of Jiangxi Provincial Education Department (grant No. GJJ09317), and the Key Laboratory of Jiangxi University for Functional Materials Chemistry.

References

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