catena-Poly[[bis­(1-ethyl-1H-imidazole-κN3)cadmium]-di-μ-chlorido-[(1-ethyl-1H-imidazole-κN3)cadmium]-di-μ-chlorido-[(1-ethyl-1H-imidazole-κN3)cadmium]-di-μ-chlorido-[bis­(1-ethyl-1H-imidazole-κN3)cadmium]]

Xu, Q.; Zhu, R.-Q.

doi:10.1107/S160053681104894X

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 12| December 2011| Pages m1850-m1851

https://doi.org/10.1107/S160053681104894X

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catena-Poly[[bis(1-ethyl-1H-imidazole-κN³)cadmium]-di-μ-chlorido-[(1-ethyl-1H-imidazole-κN³)cadmium]-di-μ-chlorido-[(1-ethyl-1H-imidazole-κN³)cadmium]-di-μ-chlorido-[bis(1-ethyl-1H-imidazole-κN³)cadmium]]

Qian Xu ^a ^* and Run-Qiang Zhu ^a

^aOrdered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, People's Republic of China
^*Correspondence e-mail: xqchem@yahoo.com.cn

(Received 15 September 2011; accepted 17 November 2011; online 30 November 2011)

The asymmetric unit of the crystal structure of the title compound, [Cd₂Cl₄(C₅H₈N₂)₃]_n, contains two Cd^II cations, three 1-ethyl-1H-imidazole ligands, and four Cl⁻ anions. The two Cd^II atoms have quite different coordination environments: one is octahedrally coordinated by four Cl atoms and two N atoms from two 1-ethyl-1H-imidazole ligands, and the second is in a severely distorted fivefold coordination by four Cl atoms and one N atom from a 1-ethyl-1H-imidazole ligand. Adjacent Cd^II cations are interconnected alternately by pairs of chloride bridges, generating an infinite step-like chain along the a axis. One ethyl group of the 1-ethyl-1H-imidazole ligand is disordered over two sets of sites with a 0.668 (13):0.332 (13) site-occupancy ratio.

Related literature

For general background to compounds with organic framework structures and with ferroelectric properties, see: Ye et al. (2009 ); Zhang et al. (2009 ).

Experimental

Crystal data

[Cd₂Cl₄(C₅H₈N₂)₃]
M_r = 655.02
Monoclinic, P 2₁ /c
a = 15.227 (3) Å
b = 8.8651 (18) Å
c = 18.069 (4) Å
β = 110.34 (3)°
V = 2286.9 (8) Å³
Z = 4
Mo Kα radiation
μ = 2.34 mm⁻¹
T = 293 K
0.30 × 0.25 × 0.20 mm

Data collection

Rigaku SCXmini diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ) T_min = 0.501, T_max = 0.626
23098 measured reflections
5241 independent reflections
4674 reflections with I > 2σ(I)
R_int = 0.027

Refinement

R[F² > 2σ(F²)] = 0.028
wR(F²) = 0.059
S = 1.17
5241 reflections
251 parameters
33 restraints
H-atom parameters constrained
Δρ_max = 0.51 e Å⁻³
Δρ_min = −0.78 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—N1	2.250 (2)
Cd1—N3	2.267 (2)
Cd1—Cl1	2.6259 (11)
Cd1—Cl1ⁱ	2.6995 (8)
Cd1—Cl2	2.7203 (8)
Cd1—Cl3	2.8930 (12)
Cd2—N5	2.227 (2)
Cd2—Cl3	2.4713 (8)
Cd2—Cl4	2.5120 (8)
Cd2—Cl2	2.6340 (11)
Cd2—Cl4ⁱⁱ	2.7526 (11)
Symmetry codes: (i) -x+1, -y+2, -z+2; (ii) -x, -y+2, -z+2.

Data collection: CrystalClear (Rigaku, 2005); 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: DIAMOND (Brandenburg & Putz, 1999 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S160053681104894X/vn2017sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S160053681104894X/vn2017Isup2.hkl

checkCIF report

Comment top

The title compound, [C₁₅H₂₄Cd₂Cl₄N₆], (I), was prepared from 1-ethyl-1H-imidazole and cadmium(II) chloride in N,N-dimethylformamide. The X-ray crystal structure of the title complex at 298 K (Fig. 1) shows a novel infinite one-dimensional coordination chain along the a axis (Fig. 2). There are two types of Cd atoms with different coordination environments: Cd(1) is coordinated by two 2-ethyl imidazole ligands and four bridging Cl atoms, and Cd(2) is in severely distorted pentahedral coordination by four bridging Cl atoms, and one 2-ethyl imidazole ligand.

In order to examine possible structure phase transitions of compound (I), we measured its temperature-dependent dielectric constant. Large dielectric anomalies usually indicate structural changes such as paraelectric-to-ferroelectric phase transitions. Unfortunately, the dielectric constant of compound (I) goes smoothly in the temperature range 93–273 K, suggesting the absence of distinct phase transitions (Ye et al., 2009; Zhang et al., 2009).

Related literature top

For general background to ferroelectric organic frameworks, see: Ye et al. (2009); Zhang et al. (2009).

Experimental top

A mixture of CdCl2 (2.27 g, 10 mmol) and 2-ethyl imidazole (1.82 g, 20 mmol) in water was stirred for several minutes at room temperature, to which was then added 10 ml N,N-dimethylformamide. Colourless block-shaped crystals suitable for X-ray diffraction analysis were obtained by slow evaporation of the solution at room temperature over 2 weeks.

Structure description top

For general background to ferroelectric organic frameworks, see: Ye et al. (2009); Zhang et al. (2009).

Computing details top

Data collection: CrystalClear (Rigaku, 2005); cell refinement: CrystalClear (Rigaku, 2005); data reduction: CrystalClear (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 1999); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. : Labeling scheme of (I). Thermal displacement ellipsoids depicted at 50% probability.
	Fig. 2. : Packing diagram of the title compound.

catena-Poly[[bis(1-ethyl-1H-imidazole-κN³)cadmium]- di-µ-chlorido-[(1-ethyl-1H-imidazole-κN³)cadmium]-di-µ- chlorido-[(1-ethyl-1H-imidazole-κN³)cadmium]-di-µ-chlorido- [bis(1-ethyl-1H-imidazole-κN³)cadmium]] top

Crystal data top

[Cd₂Cl₄(C₅H₈N₂)₃]	F(000) = 1280
M_r = 655.02	D_x = 1.893 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5246 reflections
a = 15.227 (3) Å	θ = 2.8–27.5°
b = 8.8651 (18) Å	µ = 2.34 mm⁻¹
c = 18.069 (4) Å	T = 293 K
β = 110.34 (3)°	Block, colourless
V = 2286.9 (8) Å³	0.30 × 0.25 × 0.20 mm
Z = 4

Data collection top

Rigaku SCXmini diffractometer	4674 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.027
Graphite monochromator	θ_max = 27.5°, θ_min = 3.0°
ω scans	h = −19→19
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −11→11
T_min = 0.501, T_max = 0.626	l = −23→23
23098 measured reflections	2 standard reflections every 150 reflections
5241 independent reflections	intensity decay: none

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.059	H-atom parameters constrained
S = 1.17	w = 1/[σ²(F_o²) + (0.0209P)² + 1.5151P] where P = (F_o² + 2F_c²)/3
5241 reflections	(Δ/σ)_max = 0.002
251 parameters	Δρ_max = 0.51 e Å⁻³
33 restraints	Δρ_min = −0.78 e Å⁻³

Crystal data top

[Cd₂Cl₄(C₅H₈N₂)₃]	V = 2286.9 (8) Å³
M_r = 655.02	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 15.227 (3) Å	µ = 2.34 mm⁻¹
b = 8.8651 (18) Å	T = 293 K
c = 18.069 (4) Å	0.30 × 0.25 × 0.20 mm
β = 110.34 (3)°

Data collection top

Rigaku SCXmini diffractometer	4674 reflections with I > 2σ(I)
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	R_int = 0.027
T_min = 0.501, T_max = 0.626	2 standard reflections every 150 reflections
23098 measured reflections	intensity decay: none
5241 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.028	33 restraints
wR(F²) = 0.059	H-atom parameters constrained
S = 1.17	Δρ_max = 0.51 e Å⁻³
5241 reflections	Δρ_min = −0.78 e Å⁻³
251 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	Occ. (<1)
C1	0.2535 (3)	0.3210 (4)	0.7812 (2)	0.0622 (10)
H1A	0.2185	0.2300	0.7790	0.093*
H1C	0.3122	0.2969	0.7754	0.093*
H1B	0.2185	0.3873	0.7394	0.093*
C2A	0.2704 (3)	0.3936 (4)	0.8556 (2)	0.042 (3)	0.332 (13)
H2A	0.3278	0.3539	0.8935	0.050*	0.332 (13)
H2B	0.2197	0.3693	0.8744	0.050*	0.332 (13)
C2B	0.2259 (6)	0.4184 (8)	0.8346 (5)	0.066 (2)	0.668 (13)
H2C	0.2360	0.3650	0.8837	0.079*	0.668 (13)
H2D	0.1595	0.4400	0.8112	0.079*	0.668 (13)
C3	0.2872 (2)	0.6581 (4)	0.79499 (18)	0.0450 (7)
H3A	0.2728	0.6360	0.7418	0.054*
C4	0.3207 (2)	0.7902 (3)	0.83155 (17)	0.0398 (7)
H4A	0.3333	0.8755	0.8070	0.048*
C5	0.3075 (2)	0.6412 (3)	0.91979 (18)	0.0417 (7)
H5A	0.3090	0.6020	0.9680	0.050*
C6	0.5076 (3)	1.5520 (6)	1.2355 (2)	0.0877 (16)
H6A	0.5458	1.6406	1.2514	0.132*
H6B	0.5439	1.4645	1.2586	0.132*
H6C	0.4550	1.5595	1.2530	0.132*
C7	0.4739 (2)	1.5390 (4)	1.1487 (2)	0.0498 (8)
H7A	0.4385	1.6288	1.1258	0.060*
H7B	0.5273	1.5335	1.1313	0.060*
C8	0.3308 (2)	1.3745 (3)	1.12864 (19)	0.0428 (7)
H8A	0.2998	1.4343	1.1540	0.051*
C9	0.3018 (2)	1.2413 (3)	1.09349 (19)	0.0421 (7)
H9A	0.2465	1.1928	1.0906	0.050*
C10	0.43245 (19)	1.2905 (3)	1.08022 (17)	0.0374 (7)
H10A	0.4858	1.2833	1.0665	0.045*
C11	−0.0447 (3)	0.3094 (4)	0.7616 (2)	0.0550 (9)
H11A	−0.0935	0.2562	0.7217	0.083*
H11B	0.0016	0.2388	0.7921	0.083*
H11C	−0.0160	0.3805	0.7369	0.083*
C12	−0.0856 (2)	0.3921 (4)	0.81485 (19)	0.0451 (7)
H12A	−0.1335	0.4613	0.7836	0.054*
H12B	−0.1152	0.3200	0.8391	0.054*
C13	0.0617 (2)	0.4182 (3)	0.93522 (18)	0.0396 (7)
H13A	0.0771	0.3166	0.9441	0.048*
C14	0.10997 (19)	0.5361 (3)	0.97753 (17)	0.0365 (6)
H14A	0.1649	0.5291	1.0211	0.044*
C15	−0.00935 (19)	0.6269 (3)	0.88567 (16)	0.0336 (6)
H15A	−0.0530	0.6937	0.8533	0.040*
N1	0.36568 (15)	1.1879 (3)	1.06256 (14)	0.0337 (5)
N2	0.41452 (16)	1.4056 (3)	1.12006 (14)	0.0339 (5)
N3	0.33331 (15)	0.7790 (3)	0.91045 (13)	0.0334 (5)
N4	0.2787 (2)	0.5636 (3)	0.85209 (16)	0.0463 (6)
N5	0.06491 (15)	0.6681 (2)	0.94594 (13)	0.0321 (5)
N6	−0.01384 (16)	0.4769 (3)	0.87701 (14)	0.0339 (5)
Cd1	0.369012 (13)	0.97139 (2)	0.998629 (12)	0.03133 (6)
Cd2	0.109824 (13)	0.90222 (2)	0.986382 (12)	0.02988 (6)
Cl1	0.53919 (5)	0.88774 (8)	1.08530 (4)	0.03651 (15)
Cl2	0.27753 (4)	0.82083 (8)	1.08130 (4)	0.03515 (15)
Cl3	0.17898 (5)	1.05852 (8)	0.90744 (4)	0.03683 (15)
Cl4	0.06876 (5)	1.00365 (9)	1.10005 (4)	0.03945 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.084 (3)	0.043 (2)	0.057 (2)	−0.0094 (19)	0.021 (2)	−0.0090 (17)
C2A	0.058 (7)	0.018 (4)	0.054 (6)	−0.007 (4)	0.024 (5)	−0.003 (4)
C2B	0.077 (5)	0.055 (4)	0.087 (5)	−0.031 (3)	0.053 (4)	−0.030 (3)
C3	0.0518 (18)	0.0498 (18)	0.0333 (15)	0.0009 (15)	0.0147 (14)	−0.0061 (14)
C4	0.0474 (17)	0.0365 (16)	0.0372 (16)	0.0016 (13)	0.0167 (14)	0.0028 (13)
C5	0.0579 (19)	0.0358 (16)	0.0404 (16)	−0.0077 (14)	0.0283 (15)	−0.0069 (13)
C6	0.082 (3)	0.118 (4)	0.072 (3)	−0.053 (3)	0.037 (2)	−0.048 (3)
C7	0.0517 (19)	0.0323 (16)	0.064 (2)	−0.0108 (14)	0.0185 (17)	−0.0093 (15)
C8	0.0355 (15)	0.0426 (18)	0.0537 (19)	0.0034 (13)	0.0200 (14)	−0.0109 (14)
C9	0.0312 (15)	0.0424 (17)	0.0555 (19)	−0.0057 (13)	0.0188 (14)	−0.0137 (15)
C10	0.0304 (14)	0.0373 (16)	0.0479 (17)	−0.0011 (12)	0.0178 (13)	−0.0074 (13)
C11	0.062 (2)	0.058 (2)	0.0451 (19)	−0.0062 (17)	0.0177 (17)	−0.0156 (16)
C12	0.0444 (17)	0.0395 (17)	0.0491 (18)	−0.0096 (14)	0.0131 (15)	−0.0090 (14)
C13	0.0464 (17)	0.0247 (14)	0.0499 (18)	0.0041 (12)	0.0195 (15)	0.0022 (13)
C14	0.0339 (14)	0.0331 (15)	0.0413 (15)	0.0063 (12)	0.0116 (13)	0.0026 (13)
C15	0.0373 (15)	0.0268 (14)	0.0361 (15)	0.0006 (11)	0.0119 (12)	0.0023 (11)
N1	0.0282 (11)	0.0316 (13)	0.0418 (13)	−0.0014 (9)	0.0129 (10)	−0.0061 (10)
N2	0.0337 (12)	0.0286 (12)	0.0377 (13)	−0.0014 (10)	0.0102 (10)	−0.0036 (10)
N3	0.0328 (12)	0.0329 (12)	0.0357 (13)	−0.0032 (10)	0.0135 (10)	−0.0038 (10)
N4	0.0614 (17)	0.0392 (14)	0.0496 (15)	−0.0139 (12)	0.0336 (14)	−0.0150 (12)
N5	0.0347 (12)	0.0251 (11)	0.0375 (12)	0.0001 (9)	0.0137 (10)	−0.0004 (10)
N6	0.0382 (13)	0.0267 (12)	0.0389 (13)	−0.0028 (10)	0.0161 (11)	−0.0040 (10)
Cd1	0.02946 (11)	0.02810 (11)	0.03840 (12)	−0.00269 (8)	0.01428 (9)	−0.00548 (8)
Cd2	0.02865 (10)	0.02620 (10)	0.03691 (11)	−0.00126 (8)	0.01409 (8)	−0.00228 (8)
Cl1	0.0308 (3)	0.0377 (4)	0.0418 (4)	−0.0001 (3)	0.0136 (3)	0.0090 (3)
Cl2	0.0298 (3)	0.0415 (4)	0.0343 (3)	0.0030 (3)	0.0114 (3)	0.0043 (3)
Cl3	0.0335 (3)	0.0341 (3)	0.0436 (4)	−0.0006 (3)	0.0143 (3)	0.0083 (3)
Cl4	0.0342 (3)	0.0471 (4)	0.0354 (4)	0.0105 (3)	0.0099 (3)	−0.0062 (3)

Geometric parameters (Å, º) top

C1—C2A	1.4306	C10—N1	1.318 (3)
C1—C2B	1.460 (7)	C10—N2	1.331 (4)
C1—H1A	0.9600	C10—H10A	0.9300
C1—H1C	0.9600	C11—C12	1.506 (4)
C1—H1B	0.9600	C11—H11A	0.9600
C2A—N4	1.515 (4)	C11—H11B	0.9600
C2A—H2A	0.9700	C11—H11C	0.9600
C2A—H2B	0.9700	C12—N6	1.472 (4)
C2B—N4	1.492 (6)	C12—H12A	0.9700
C2B—H2C	0.9700	C12—H12B	0.9700
C2B—H2D	0.9700	C13—C14	1.351 (4)
C3—C4	1.354 (4)	C13—N6	1.364 (4)
C3—N4	1.370 (4)	C13—H13A	0.9300
C3—H3A	0.9300	C14—N5	1.377 (4)
C4—N3	1.374 (4)	C14—H14A	0.9300
C4—H4A	0.9300	C15—N5	1.320 (3)
C5—N3	1.313 (4)	C15—N6	1.338 (3)
C5—N4	1.338 (4)	C15—H15A	0.9300
C5—H5A	0.9300	Cd1—N1	2.250 (2)
C6—C7	1.475 (5)	Cd1—N3	2.267 (2)
C6—H6A	0.9600	Cd2—N5	2.227 (2)
C6—H6B	0.9600	Cd1—Cl1	2.6259 (11)
C6—H6C	0.9600	Cd1—Cl1ⁱ	2.6995 (8)
C7—N2	1.469 (4)	Cd1—Cl2	2.7203 (8)
C7—H7A	0.9700	Cd1—Cl3	2.8930 (12)
C7—H7B	0.9700	Cd2—Cl3	2.4713 (8)
C8—C9	1.341 (4)	Cd2—Cl4	2.5120 (8)
C8—N2	1.365 (4)	Cd2—Cl2	2.6340 (11)
C8—H8A	0.9300	Cd2—Cl4ⁱⁱ	2.7526 (11)
C9—N1	1.364 (3)	Cd1—Cl1ⁱ	2.6995 (8)
C9—H9A	0.9300	Cd2—Cl4ⁱⁱ	2.7526 (11)

C2A—C1—C2B	27.5 (4)	C11—C12—H12B	109.2
C2A—C1—H1A	109.5	H12A—C12—H12B	107.9
C2B—C1—H1A	104.0	C14—C13—N6	106.7 (2)
C2A—C1—H1C	109.5	C14—C13—H13A	126.6
C2B—C1—H1C	134.2	N6—C13—H13A	126.6
H1A—C1—H1C	109.5	C13—C14—N5	109.2 (3)
C2A—C1—H1B	109.5	C13—C14—H14A	125.4
C2B—C1—H1B	87.1	N5—C14—H14A	125.4
H1A—C1—H1B	109.5	N5—C15—N6	111.5 (2)
H1C—C1—H1B	109.5	N5—C15—H15A	124.3
C1—C2A—N4	113.50 (16)	N6—C15—H15A	124.3
C1—C2A—H2A	108.9	C10—N1—C9	105.1 (2)
N4—C2A—H2A	108.9	C10—N1—Cd1	124.04 (18)
C1—C2A—H2B	108.9	C9—N1—Cd1	130.79 (19)
N4—C2A—H2B	108.9	C10—N2—C8	106.4 (2)
H2A—C2A—H2B	107.7	C10—N2—C7	126.3 (3)
C1—C2B—N4	113.2 (5)	C8—N2—C7	127.3 (3)
C1—C2B—H2C	108.9	C5—N3—C4	105.1 (2)
N4—C2B—H2C	108.9	C5—N3—Cd1	128.25 (19)
C1—C2B—H2D	108.9	C4—N3—Cd1	126.01 (19)
N4—C2B—H2D	108.9	C5—N4—C3	106.7 (3)
H2C—C2B—H2D	107.8	C5—N4—C2B	128.2 (4)
C4—C3—N4	106.2 (3)	C3—N4—C2B	123.6 (4)
C4—C3—H3A	126.9	C5—N4—C2A	118.6 (3)
N4—C3—H3A	126.9	C3—N4—C2A	132.1 (3)
C3—C4—N3	109.7 (3)	C2B—N4—C2A	26.4 (4)
C3—C4—H4A	125.2	C15—N5—C14	105.5 (2)
N3—C4—H4A	125.2	C15—N5—Cd2	127.30 (18)
N3—C5—N4	112.3 (3)	C14—N5—Cd2	127.19 (19)
N3—C5—H5A	123.9	C15—N6—C13	107.1 (2)
N4—C5—H5A	123.9	C15—N6—C12	126.2 (2)
C7—C6—H6A	109.5	C13—N6—C12	126.6 (2)
C7—C6—H6B	109.5	N1—Cd1—N3	163.71 (8)
H6A—C6—H6B	109.5	N1—Cd1—Cl1	97.38 (6)
C7—C6—H6C	109.5	N3—Cd1—Cl1	98.78 (6)
H6A—C6—H6C	109.5	N1—Cd1—Cl1ⁱ	90.14 (6)
H6B—C6—H6C	109.5	N3—Cd1—Cl1ⁱ	89.86 (6)
N2—C7—C6	112.5 (3)	Cl1—Cd1—Cl1ⁱ	82.49 (3)
N2—C7—H7A	109.1	N1—Cd1—Cl2	91.68 (6)
C6—C7—H7A	109.1	N3—Cd1—Cl2	88.48 (6)
N2—C7—H7B	109.1	Cl1—Cd1—Cl2	96.98 (3)
C6—C7—H7B	109.1	Cl1ⁱ—Cd1—Cl2	178.16 (2)
H7A—C7—H7B	107.8	N1—Cd1—Cl3	82.42 (6)
C9—C8—N2	106.9 (3)	N3—Cd1—Cl3	81.52 (6)
C9—C8—H8A	126.6	Cl1—Cd1—Cl3	177.86 (2)
N2—C8—H8A	126.6	Cl1ⁱ—Cd1—Cl3	99.63 (3)
C8—C9—N1	109.6 (3)	Cl2—Cd1—Cl3	80.91 (3)
C8—C9—H9A	125.2	N5—Cd2—Cl3	118.48 (6)
N1—C9—H9A	125.2	N5—Cd2—Cl4	117.80 (6)
N1—C10—N2	112.0 (2)	Cl3—Cd2—Cl4	123.25 (3)
N1—C10—H10A	124.0	N5—Cd2—Cl2	94.36 (6)
N2—C10—H10A	124.0	Cl3—Cd2—Cl2	91.04 (3)
C12—C11—H11A	109.5	Cl4—Cd2—Cl2	91.50 (3)
C12—C11—H11B	109.5	N5—Cd2—Cl4ⁱⁱ	88.06 (6)
H11A—C11—H11B	109.5	Cl3—Cd2—Cl4ⁱⁱ	92.16 (3)
C12—C11—H11C	109.5	Cl4—Cd2—Cl4ⁱⁱ	82.98 (3)
H11A—C11—H11C	109.5	Cl2—Cd2—Cl4ⁱⁱ	174.48 (2)
H11B—C11—H11C	109.5	Cd1—Cl1—Cd1ⁱ	97.51 (3)
N6—C12—C11	111.9 (3)	Cd2—Cl2—Cd1	94.22 (3)
N6—C12—H12A	109.2	Cd2—Cl3—Cd1	93.68 (3)
C11—C12—H12A	109.2	Cd2—Cl4—Cd2ⁱⁱ	97.02 (3)
N6—C12—H12B	109.2

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x, −y+2, −z+2.

Experimental details

Crystal data
Chemical formula	[Cd₂Cl₄(C₅H₈N₂)₃]
M_r	655.02
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	15.227 (3), 8.8651 (18), 18.069 (4)
β (°)	110.34 (3)
V (Å³)	2286.9 (8)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	2.34
Crystal size (mm)	0.30 × 0.25 × 0.20

Data collection
Diffractometer	Rigaku SCXmini
Absorption correction	Multi-scan (CrystalClear; Rigaku, 2005)
T_min, T_max	0.501, 0.626
No. of measured, independent and observed [I > 2σ(I)] reflections	23098, 5241, 4674
R_int	0.027
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.028, 0.059, 1.17
No. of reflections	5241
No. of parameters	251
No. of restraints	33
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.51, −0.78

Computer programs: CrystalClear (Rigaku, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 1999).

Selected bond lengths (Å) top

Cd1—N1	2.250 (2)	Cd2—Cl3	2.4713 (8)
Cd1—N3	2.267 (2)	Cd2—Cl4	2.5120 (8)
Cd2—N5	2.227 (2)	Cd2—Cl2	2.6340 (11)
Cd1—Cl1	2.6259 (11)	Cd2—Cl4ⁱⁱ	2.7526 (11)
Cd1—Cl1ⁱ	2.6995 (8)	Cd1—Cl1ⁱ	2.6995 (8)
Cd1—Cl2	2.7203 (8)	Cd2—Cl4ⁱⁱ	2.7526 (11)
Cd1—Cl3	2.8930 (12)

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x, −y+2, −z+2.

Acknowledgements

The authors are grateful to the starter fund of Southeast University for financial support to buy the X-ray diffractometer.

References

Brandenburg, K. & Putz, H. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Ye, H. Y., Fu, D. W., Zhang, Y., Zhang, W., Xiong, R. G. & Huang, S. P. (2009). J. Am. Chem. Soc. 131, 42–43. Web of Science CSD CrossRef PubMed CAS Google Scholar
Zhang, W., Cheng, L. Z., Xiong, R. G., Nakamura, T. & Huang, S. P. (2009). J. Am. Chem. Soc. 131, 12544–12545. Web of Science CSD CrossRef PubMed CAS Google Scholar

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