Bis(diethyl­enetriamine)cadmium(II) diiodide

Huang, B.; Liu, Z.; Wang, L.

doi:10.1107/S1600536808008040

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 6| June 2008| Page m762

doi:10.1107/S1600536808008040

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Bis(diethylenetriamine)cadmium(II) diiodide

Bei Huang,^a,^b Zhigang Liu ^a and Li Wang ^a ^*

^aCollege of Life Sciences, Shenzhen University, Shenzhen 518060, People's Republic of China, and ^bKey Laboratory of Pesticides and Chemical Biology, Department of Chemistry, Central China Normal University, Wuhan, Hubei 430079, People's Republic of China
^*Correspondence e-mail: wl_928@mail.ccnu.edu.cn

(Received 18 December 2007; accepted 25 March 2008; online 3 May 2008)

In the title compound, [Cd(dien)₂]I₂, where dien = diethylenetriamine (C₄H₁₃N₃), the Cd^II ion is in a distorted octahedral coordination environment. In the crystal structure, intermolecular N—H⋯I hydrogen bonds link cations and anions into a three-dimensional network.

Related literature

For related literature, see: Hynes et al. (1996 ); Biagini & Cannas (1970 ); Xiang et al. (2006 ); Hines et al. (2006 ).

Experimental

Crystal data

[Cd(C₄H₁₃N₃)₂]I₂
M_r = 572.55
Monoclinic, P 2₁ /c
a = 9.8842 (9) Å
b = 15.1947 (11) Å
c = 12.4209 (9) Å
β = 100.204 (6)°
V = 1836.0 (3) Å³
Z = 4
Mo Kα radiation
μ = 4.55 mm⁻¹
T = 292 (2) K
0.30 × 0.30 × 0.20 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.102, T_max = 0.177 (expected range = 0.232–0.403)
10779 measured reflections
3991 independent reflections
3214 reflections with I > 2σ(I)
R_int = 0.021

Refinement

R[F² > 2σ(F²)] = 0.024
wR(F²) = 0.057
S = 1.08
3991 reflections
154 parameters
H-atom parameters constrained
Δρ_max = 0.73 e Å⁻³
Δρ_min = −0.64 e Å⁻³

Table 1
Selected bond lengths (Å)

Cd1—N5	2.352 (3)
Cd1—N1	2.357 (3)
Cd1—N2	2.365 (3)
Cd1—N3	2.366 (3)
Cd1—N6	2.380 (3)
Cd1—N4	2.381 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3C⋯I2ⁱ	0.90	2.77	3.673 (3)	176
N6—H6C⋯I2ⁱ	0.90	2.82	3.709 (3)	168
N3—H3D⋯I1ⁱⁱ	0.90	2.87	3.759 (3)	168
N4—H4D⋯I1ⁱⁱ	0.90	3.02	3.873 (3)	159
N5—H5⋯I1ⁱⁱⁱ	0.91	2.87	3.778 (3)	174
N1—H1D⋯I2	0.90	2.85	3.685 (3)	155
N2—H2⋯I1	0.91	2.98	3.869 (3)	167
N4—H4C⋯I1	0.90	2.96	3.789 (3)	153
N6—H6D⋯I2	0.90	2.86	3.751 (3)	169
Symmetry codes: (i) -x+1, -y, -z+2; (ii) -x, -y, -z+1; (iii) $[x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2001 ); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003 ); software used to prepare material for publication: PLATON.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808008040/lh2585sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808008040/lh2585Isup2.hkl

checkCIF report

Comment top

The goal of our research has been to determine the capability of a number of linear multidentate ligands to induce extended structures in cadmium compounds. Previously, some ligands containing diethylenetriamine and their metal coordination compounds have been studied (Hines et al.,2006; Biagini & Cannas, 1970; Hynes, et al., 1996; Xiang, et al., 2006).

In the molecular structure, the Cd^II ion is coordinated by six N atoms from two diethylene triamine ligands, forming a distorted octahedral coordination geometry (Fig. 1). In the crystal structure, intermolecular N–H···I hydrogen bonds link the cations and anions into a three-dimensional network (Fig.2).

Related literature top

For related literature, see: Hynes et al. (1996); Biagini & Cannas (1970); Xiang et al. (2006); Hines et al. (2006).

Experimental top

Diethylenetriamine (0.21 g, 2.0 mmol) in 10 ml water was added slowly to a CdAc₂.2H₂O (0.27 g, 1.0 mmol) solution in 10 ml water and KI (0.33 g, 2.0 mmol) solution in 10 ml water. The mixture was stirred for 1 h. After filtration, the colourless solution was allowed to stand at room temperature. Colourless block-shaped crystals suitable for X-ray analysis were obtained in several days in 50% yield.

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON (Spek, 2003).

Figures top

	Fig. 1. The molecular structure, showing 50% probability displacement ellipsoids and H atoms as small spheres.
	Fig. 2. Part of the crystal structure showing hydrogen bonds as dashed lines.

(I) top

Crystal data top

[Cd(C₄H₁₃N₃)₂]I₂	F(000) = 1080
M_r = 572.55	D_x = 2.071 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1123 reflections
a = 9.8842 (9) Å	θ = 2.4–26.8°
b = 15.1947 (11) Å	µ = 4.55 mm⁻¹
c = 12.4209 (9) Å	T = 292 K
β = 100.204 (6)°	Block, colorless
V = 1836.0 (3) Å³	0.30 × 0.30 × 0.20 mm
Z = 4

Data collection top

Bruker SMART APEX CCD diffractometer	3991 independent reflections
Radiation source: fine focus sealed Siemens Mo tube	3214 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
0.3° wide ω exposures scans	θ_max = 27.0°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→6
T_min = 0.102, T_max = 0.177	k = −19→19
10779 measured reflections	l = −15→15

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.057	H-atom parameters constrained
S = 1.08	w = 1/[σ²(F_o²) + (0.0279P)²] where P = (F_o² + 2F_c²)/3
3991 reflections	(Δ/σ)_max = 0.001
154 parameters	Δρ_max = 0.73 e Å⁻³
0 restraints	Δρ_min = −0.64 e Å⁻³

Crystal data top

[Cd(C₄H₁₃N₃)₂]I₂	V = 1836.0 (3) Å³
M_r = 572.55	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 9.8842 (9) Å	µ = 4.55 mm⁻¹
b = 15.1947 (11) Å	T = 292 K
c = 12.4209 (9) Å	0.30 × 0.30 × 0.20 mm
β = 100.204 (6)°

Data collection top

Bruker SMART APEX CCD diffractometer	3991 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3214 reflections with I > 2σ(I)
T_min = 0.102, T_max = 0.177	R_int = 0.021
10779 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	0 restraints
wR(F²) = 0.057	H-atom parameters constrained
S = 1.08	Δρ_max = 0.73 e Å⁻³
3991 reflections	Δρ_min = −0.64 e Å⁻³
154 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	0.22542 (2)	0.082844 (14)	0.762034 (17)	0.04124 (7)
C1	0.4649 (5)	0.1808 (3)	0.6705 (4)	0.0826 (13)
H1A	0.5485	0.2154	0.6864	0.099*
H1B	0.4167	0.1972	0.5984	0.099*
C2	0.5008 (4)	0.0855 (3)	0.6713 (4)	0.0794 (13)
H2A	0.5577	0.0742	0.6167	0.095*
H2B	0.5530	0.0697	0.7423	0.095*
C3	0.3956 (5)	−0.0636 (3)	0.6679 (4)	0.0875 (14)
H3A	0.4529	−0.0734	0.7388	0.105*
H3B	0.4414	−0.0892	0.6124	0.105*
C4	0.2589 (5)	−0.1067 (3)	0.6646 (4)	0.0842 (14)
H4A	0.2022	−0.0975	0.5933	0.101*
H4B	0.2716	−0.1696	0.6756	0.101*
C5	−0.0645 (4)	0.1671 (3)	0.6612 (4)	0.0790 (12)
H5A	−0.1550	0.1624	0.6162	0.095*
H5B	−0.0314	0.2267	0.6550	0.095*
C6	−0.0731 (4)	0.1480 (3)	0.7764 (4)	0.0792 (12)
H6A	−0.1367	0.1887	0.8012	0.095*
H6B	−0.1080	0.0888	0.7820	0.095*
C7	0.0734 (5)	0.1198 (4)	0.9566 (3)	0.0876 (14)
H7A	0.0390	0.0598	0.9525	0.105*
H7B	0.0179	0.1544	0.9980	0.105*
C8	0.2183 (5)	0.1208 (3)	1.0127 (3)	0.0856 (14)
H8A	0.2512	0.1810	1.0188	0.103*
H8B	0.2242	0.0975	1.0861	0.103*
I1	0.18377 (3)	0.107898 (16)	0.365025 (19)	0.05948 (8)
I2	0.65646 (3)	0.170576 (15)	0.988829 (18)	0.05505 (8)
N1	0.3786 (3)	0.20013 (19)	0.7513 (2)	0.0624 (8)
H1C	0.3307	0.2498	0.7324	0.075*
H1D	0.4318	0.2087	0.8171	0.075*
N2	0.3770 (3)	0.0320 (2)	0.6482 (2)	0.0651 (8)
H2	0.3368	0.0405	0.5772	0.078*
N3	0.1905 (3)	−0.07111 (17)	0.7482 (2)	0.0589 (8)
H3C	0.2237	−0.0967	0.8128	0.071*
H3D	0.0998	−0.0827	0.7316	0.071*
N4	0.0290 (3)	0.1048 (2)	0.6231 (2)	0.0615 (8)
H4C	0.0554	0.1257	0.5623	0.074*
H4D	−0.0143	0.0531	0.6065	0.074*
N5	0.0621 (3)	0.1560 (2)	0.8462 (2)	0.0604 (8)
H5	0.0848	0.2141	0.8520	0.073*
N6	0.3059 (3)	0.06852 (19)	0.9535 (2)	0.0606 (8)
H6C	0.3036	0.0116	0.9731	0.073*
H6D	0.3934	0.0874	0.9702	0.073*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.03847 (13)	0.04408 (13)	0.04229 (12)	0.00397 (10)	0.01021 (10)	−0.00010 (9)
C1	0.070 (3)	0.110 (4)	0.072 (3)	−0.022 (3)	0.024 (2)	0.021 (2)
C2	0.048 (2)	0.121 (4)	0.074 (3)	0.001 (2)	0.025 (2)	−0.007 (3)
C3	0.075 (3)	0.082 (3)	0.108 (4)	0.028 (3)	0.022 (3)	−0.031 (3)
C4	0.101 (4)	0.066 (3)	0.081 (3)	0.015 (3)	0.003 (3)	−0.024 (2)
C5	0.057 (2)	0.077 (3)	0.098 (3)	0.023 (2)	0.001 (2)	0.009 (2)
C6	0.048 (2)	0.099 (3)	0.094 (3)	0.017 (2)	0.022 (2)	−0.014 (3)
C7	0.091 (4)	0.119 (4)	0.063 (2)	−0.002 (3)	0.039 (3)	−0.011 (2)
C8	0.117 (4)	0.097 (3)	0.044 (2)	−0.010 (3)	0.018 (2)	−0.015 (2)
I1	0.05661 (15)	0.05952 (15)	0.06234 (15)	−0.00248 (11)	0.01062 (12)	0.00141 (11)
I2	0.05468 (15)	0.05668 (14)	0.05193 (13)	−0.00187 (11)	0.00440 (11)	0.00483 (9)
N1	0.0556 (18)	0.0579 (17)	0.0728 (19)	−0.0036 (15)	0.0085 (16)	0.0135 (15)
N2	0.0564 (19)	0.087 (2)	0.0537 (16)	0.0093 (18)	0.0138 (15)	−0.0073 (16)
N3	0.067 (2)	0.0489 (16)	0.0553 (16)	−0.0018 (15)	−0.0044 (15)	−0.0007 (13)
N4	0.0578 (18)	0.074 (2)	0.0518 (16)	0.0084 (16)	0.0064 (15)	0.0092 (14)
N5	0.064 (2)	0.0563 (17)	0.0658 (18)	0.0051 (15)	0.0250 (17)	−0.0098 (14)
N6	0.074 (2)	0.0551 (17)	0.0481 (15)	−0.0121 (15)	−0.0012 (15)	0.0081 (13)

Geometric parameters (Å, º) top

Cd1—N5	2.352 (3)	C5—H5A	0.9700
Cd1—N1	2.357 (3)	C5—H5B	0.9700
Cd1—N2	2.365 (3)	C6—N5	1.463 (5)
Cd1—N3	2.366 (3)	C6—H6A	0.9700
Cd1—N6	2.380 (3)	C6—H6B	0.9700
Cd1—N4	2.381 (3)	C7—N5	1.464 (5)
C1—N1	1.457 (5)	C7—C8	1.478 (6)
C1—C2	1.490 (6)	C7—H7A	0.9700
C1—H1A	0.9700	C7—H7B	0.9700
C1—H1B	0.9700	C8—N6	1.465 (5)
C2—N2	1.455 (5)	C8—H8A	0.9700
C2—H2A	0.9700	C8—H8B	0.9700
C2—H2B	0.9700	I2—N1	3.685 (3)
C3—N2	1.478 (5)	N1—H1C	0.9000
C3—C4	1.497 (6)	N1—H1D	0.9000
C3—H3A	0.9700	N2—H2	0.9100
C3—H3B	0.9700	N3—H3C	0.9000
C4—N3	1.441 (5)	N3—H3D	0.9000
C4—H4A	0.9700	N4—H4C	0.9000
C4—H4B	0.9700	N4—H4D	0.9000
C5—N4	1.460 (5)	N5—H5	0.9100
C5—C6	1.478 (6)	N6—H6C	0.9000
C5—I1	4.854 (4)	N6—H6D	0.9000

N5—Cd1—N1	99.56 (11)	H6A—C6—H6B	108.1
N5—Cd1—N2	167.86 (11)	N5—C7—C8	110.1 (4)
N1—Cd1—N2	74.45 (11)	N5—C7—H7A	109.6
N5—Cd1—N3	113.37 (11)	C8—C7—H7A	109.6
N1—Cd1—N3	146.11 (11)	N5—C7—H7B	109.6
N2—Cd1—N3	74.54 (11)	C8—C7—H7B	109.6
N5—Cd1—N6	74.53 (10)	H7A—C7—H7B	108.2
N1—Cd1—N6	91.23 (10)	N6—C8—C7	111.5 (3)
N2—Cd1—N6	115.63 (11)	N6—C8—H8A	109.3
N3—Cd1—N6	90.05 (10)	C7—C8—H8A	109.3
N5—Cd1—N4	73.76 (10)	N6—C8—H8B	109.3
N1—Cd1—N4	107.61 (11)	C7—C8—H8B	109.3
N2—Cd1—N4	97.70 (11)	H8A—C8—H8B	108.0
N3—Cd1—N4	89.76 (10)	C1—N1—Cd1	110.3 (2)
N6—Cd1—N4	145.29 (10)	C1—N1—I2	94.7 (2)
N1—C1—C2	111.0 (3)	Cd1—N1—I2	104.93 (9)
N1—C1—H1A	109.4	C1—N1—H1C	109.6
C2—C1—H1A	109.4	Cd1—N1—H1C	109.6
N1—C1—H1B	109.4	I2—N1—H1C	126.4
C2—C1—H1B	109.4	C1—N1—H1D	109.6
H1A—C1—H1B	108.0	Cd1—N1—H1D	109.6
N2—C2—C1	110.6 (3)	H1C—N1—H1D	108.1
N2—C2—H2A	109.5	C2—N2—C3	116.1 (3)
C1—C2—H2A	109.5	C2—N2—Cd1	107.4 (2)
N2—C2—H2B	109.5	C3—N2—Cd1	107.2 (2)
C1—C2—H2B	109.5	C2—N2—H2	108.6
H2A—C2—H2B	108.1	C3—N2—H2	108.6
N2—C3—C4	109.9 (4)	Cd1—N2—H2	108.6
N2—C3—H3A	109.7	C4—N3—Cd1	110.0 (2)
C4—C3—H3A	109.7	C4—N3—H3C	109.7
N2—C3—H3B	109.7	Cd1—N3—H3C	109.7
C4—C3—H3B	109.7	C4—N3—H3D	109.7
H3A—C3—H3B	108.2	Cd1—N3—H3D	109.7
N3—C4—C3	110.6 (3)	H3C—N3—H3D	108.2
N3—C4—H4A	109.5	C5—N4—Cd1	109.7 (2)
C3—C4—H4A	109.5	C5—N4—H4C	109.7
N3—C4—H4B	109.5	Cd1—N4—H4C	109.7
C3—C4—H4B	109.5	C5—N4—H4D	109.7
H4A—C4—H4B	108.1	Cd1—N4—H4D	109.7
N4—C5—C6	109.5 (3)	H4C—N4—H4D	108.2
C6—C5—I1	145.2 (2)	C6—N5—C7	115.7 (3)
N4—C5—H5A	109.8	C6—N5—Cd1	108.9 (2)
C6—C5—H5A	109.8	C7—N5—Cd1	107.1 (3)
I1—C5—H5A	95.1	C6—N5—H5	108.3
N4—C5—H5B	109.8	C7—N5—H5	108.3
C6—C5—H5B	109.8	Cd1—N5—H5	108.3
I1—C5—H5B	83.7	C8—N6—Cd1	109.2 (2)
H5A—C5—H5B	108.2	C8—N6—H6C	109.8
N5—C6—C5	110.7 (3)	Cd1—N6—H6C	109.8
N5—C6—H6A	109.5	C8—N6—H6D	109.8
C5—C6—H6A	109.5	Cd1—N6—H6D	109.8
N5—C6—H6B	109.5	H6C—N6—H6D	108.3
C5—C6—H6B	109.5

N1—C1—C2—N2	58.9 (5)	N5—Cd1—N3—C4	159.6 (3)
N2—C3—C4—N3	−60.7 (5)	N1—Cd1—N3—C4	−35.0 (3)
N4—C5—C6—N5	60.3 (5)	N2—Cd1—N3—C4	−10.6 (3)
I1—C5—C6—N5	47.9 (7)	N6—Cd1—N3—C4	−127.3 (3)
N5—C7—C8—N6	−59.8 (5)	N4—Cd1—N3—C4	87.5 (3)
C2—C1—N1—Cd1	−36.4 (4)	C6—C5—N4—Cd1	−41.6 (4)
C2—C1—N1—I2	71.5 (3)	I1—C5—N4—Cd1	126.6 (3)
N5—Cd1—N1—C1	−161.1 (3)	N5—Cd1—N4—C5	13.1 (2)
N2—Cd1—N1—C1	8.0 (3)	N1—Cd1—N4—C5	−82.0 (3)
N3—Cd1—N1—C1	32.4 (3)	N2—Cd1—N4—C5	−158.1 (3)
N6—Cd1—N1—C1	124.3 (3)	N3—Cd1—N4—C5	127.6 (3)
N4—Cd1—N1—C1	−85.3 (3)	N6—Cd1—N4—C5	37.8 (3)
N5—Cd1—N1—I2	97.95 (10)	C5—C6—N5—C7	−166.7 (4)
N2—Cd1—N1—I2	−92.87 (11)	C5—C6—N5—Cd1	−46.1 (4)
N3—Cd1—N1—I2	−68.49 (19)	C8—C7—N5—C6	172.1 (4)
N6—Cd1—N1—I2	23.43 (10)	C8—C7—N5—Cd1	50.5 (4)
N4—Cd1—N1—I2	173.83 (9)	N1—Cd1—N5—C6	122.7 (3)
C1—C2—N2—C3	−168.3 (3)	N2—Cd1—N5—C6	63.4 (6)
C1—C2—N2—Cd1	−48.4 (4)	N3—Cd1—N5—C6	−65.5 (3)
C4—C3—N2—C2	167.6 (3)	N6—Cd1—N5—C6	−148.7 (3)
C4—C3—N2—Cd1	47.6 (4)	N4—Cd1—N5—C6	17.0 (3)
N5—Cd1—N2—C2	82.9 (6)	N1—Cd1—N5—C7	−111.5 (3)
N1—Cd1—N2—C2	21.2 (3)	N2—Cd1—N5—C7	−170.9 (5)
N3—Cd1—N2—C2	−145.0 (3)	N3—Cd1—N5—C7	60.3 (3)
N6—Cd1—N2—C2	−62.6 (3)	N6—Cd1—N5—C7	−22.9 (3)
N4—Cd1—N2—C2	127.4 (3)	N4—Cd1—N5—C7	142.8 (3)
N5—Cd1—N2—C3	−151.7 (5)	C7—C8—N6—Cd1	35.5 (4)
N1—Cd1—N2—C3	146.6 (3)	N5—Cd1—N6—C8	−6.3 (3)
N3—Cd1—N2—C3	−19.6 (3)	N1—Cd1—N6—C8	93.3 (3)
N6—Cd1—N2—C3	62.9 (3)	N2—Cd1—N6—C8	166.6 (3)
N4—Cd1—N2—C3	−107.2 (3)	N3—Cd1—N6—C8	−120.6 (3)
C3—C4—N3—Cd1	39.8 (4)	N4—Cd1—N6—C8	−30.9 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3C···I2ⁱ	0.90	2.77	3.673 (3)	176
N6—H6C···I2ⁱ	0.90	2.82	3.709 (3)	168
N3—H3D···I1ⁱⁱ	0.90	2.87	3.759 (3)	168
N4—H4D···I1ⁱⁱ	0.90	3.02	3.873 (3)	159
N5—H5···I1ⁱⁱⁱ	0.91	2.87	3.778 (3)	174
N1—H1D···I2	0.90	2.85	3.685 (3)	155
N2—H2···I1	0.91	2.98	3.869 (3)	167
N4—H4C···I1	0.90	2.96	3.789 (3)	153
N6—H6D···I2	0.90	2.86	3.751 (3)	169

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

Experimental details

Crystal data
Chemical formula	[Cd(C₄H₁₃N₃)₂]I₂
M_r	572.55
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	292
a, b, c (Å)	9.8842 (9), 15.1947 (11), 12.4209 (9)
β (°)	100.204 (6)
V (Å³)	1836.0 (3)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	4.55
Crystal size (mm)	0.30 × 0.30 × 0.20

Data collection
Diffractometer	Bruker SMART APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.102, 0.177
No. of measured, independent and observed [I > 2σ(I)] reflections	10779, 3991, 3214
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.024, 0.057, 1.08
No. of reflections	3991
No. of parameters	154
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.73, −0.64

Computer programs: SMART (Bruker, 2001), SAINT-Plus (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2003).

Selected bond lengths (Å) top

Cd1—N5	2.352 (3)	Cd1—N3	2.366 (3)
Cd1—N1	2.357 (3)	Cd1—N6	2.380 (3)
Cd1—N2	2.365 (3)	Cd1—N4	2.381 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3C···I2ⁱ	0.90	2.77	3.673 (3)	176
N6—H6C···I2ⁱ	0.90	2.82	3.709 (3)	168
N3—H3D···I1ⁱⁱ	0.90	2.87	3.759 (3)	168
N4—H4D···I1ⁱⁱ	0.90	3.02	3.873 (3)	159
N5—H5···I1ⁱⁱⁱ	0.91	2.87	3.778 (3)	174
N1—H1D···I2	0.90	2.85	3.685 (3)	155
N2—H2···I1	0.91	2.98	3.869 (3)	167
N4—H4C···I1	0.90	2.96	3.789 (3)	153
N6—H6D···I2	0.90	2.86	3.751 (3)	169

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

Acknowledgements

This work is supported by the National 863 High Technology Research and Development Program of China (No.2002 A A214011).

References

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