Dichlorido(2,9-diprop­oxy-1,10-phenanthroline-κ2N,N′)cadmium(II)

Niu, C.-Y.; Zheng, X.-F.; Dang, Y.-L.

doi:10.1107/S1600536809038124

metal-organic compounds

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 65| Part 10| October 2009| Page m1245

doi:10.1107/S1600536809038124

Open

access

Dichlorido(2,9-dipropoxy-1,10-phenanthroline-κ²N,N′)cadmium(II)

Cao-Yuan Niu,^a ^* Xian-Fu Zheng ^a and Yu-Li Dang ^a

^aCollege of Sciences, Henan Agricultural University, Zhengzhou 450002, People's Republic of China
^*Correspondence e-mail: niu_cy2000@yahoo.com.cn

(Received 26 August 2009; accepted 21 September 2009; online 26 September 2009)

In the title complex, [CdCl₂(C₁₈H₂₀N₂O₂)], the Cd^II ion is coordinated by two N atoms from a bis-chelating 2,9-dipropoxy-1,10-phenanthroline ligand and two Cl atoms in a distorted tetrahedral environment. The two Cd—Cl bond distances are significantly different from each other and the N—Cd—N bond angle is acute. In the crystal structure, there are π–π stacking interactions between symmetry-related phenanthroline ring systems, with a centroid–centroid distance of 3.585 (3) Å.

Related literature

For details of the coordination chemistry of 1,10-phenanthroline derivatives, see: Arpi et al. (2006 ); Bie et al. (2006 ). For synthetic details, see: Pijper et al. (1984 ).

Experimental

Crystal data

[CdCl₂(C₁₈H₂₀N₂O₂)]
M_r = 479.66
Tetragonal, I 4₁ /a
a = 31.3159 (10) Å
c = 8.1662 (5) Å
V = 8008.5 (6) Å³
Z = 16
Mo Kα radiation
μ = 1.37 mm⁻¹
T = 291 K
0.18 × 0.07 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005 ) T_min = 0.791, T_max = 0.947
21000 measured reflections
3722 independent reflections
2656 reflections with I > 2σ(I)
R_int = 0.051

Refinement

R[F² > 2σ(F²)] = 0.039
wR(F²) = 0.101
S = 1.02
3722 reflections
228 parameters
21 restraints
H-atom parameters constrained
Δρ_max = 0.80 e Å⁻³
Δρ_min = −0.41 e Å⁻³

Table 1
Selected geometric parameters (Å, °)

Cd1—N2	2.285 (4)
Cd1—N1	2.297 (4)
Cd1—Cl2	2.3623 (14)
Cd1—Cl1	2.4182 (15)

N2—Cd1—N1	72.66 (13)
N2—Cd1—Cl2	121.73 (11)
N1—Cd1—Cl2	119.18 (10)
N2—Cd1—Cl1	103.88 (10)
N1—Cd1—Cl1	109.63 (9)
Cl2—Cd1—Cl1	120.03 (5)

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2005 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809038124/lh2892sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809038124/lh2892Isup2.hkl

checkCIF report

Comment top

The compound 1,10-phenanthroline and its derivatives have been used with d¹⁰ metals to synthesize some luminescent materials (Arpi, et al., 2006; Bie, et al., 2006). The compound 2,9-diethoxy-1,10-phenanthroline has been shown to possesses antimycoplasmal activity in the presence of copper (Pijper, et al., 1984). Herein, we present the crystal structure of the title compound.

The molecular structure of the title compound is shown in Fig.1. The Cd^II ion is four-coordinated to two nitrogen atoms from one 1,10-phenanthroline ring (N1, N2) and two chlorine atoms (Cl1, Cl2), defining a distorted tetrahedral coordination geometry. The two Cd—Cl bond distances are significantly different from each other. The the N—Zn—N bond angle is acute. In the crystal structure, there are π–π stacking interactions between phenanthroline ring systems with centroid to centroid distances of 3.5847 (1) Å (Fig. 2).

Related literature top

For related literature regarding the coordination chemistry of 1,10-phenanthroline derivatives, see: Arpi et al. (2006); Bie et al. (2006). For synthetic details, see: Pijper et al. (1984).

Experimental top

2,9-Dipropoxy-1,10-phenanthroline was prepared according to the literature procedure (Pijper, et al., 1984). Slow evaporation of a mixture of the ligand (0.027 g, 0.1 mmol) and cadmium dichloride (0.016 g, 0.1 mmol) in 30 ml methanol afforded suitable colourless block crystals in about 7 days (yield about 45%).

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound, showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level and H atoms are shown as small spheres of arbitrary radii.
	Fig. 2. Packing diagram showing the π-π interaction (purple dotted line). All H atoms have been omitted for clarity.

Dichlorido(2,9-dipropoxy-1,10-phenanthroline-κ²N,N')cadmium(II) top

Crystal data top

[CdCl₂(C₁₈H₂₀N₂O₂)]	D_x = 1.591 Mg m⁻³
M_r = 479.66	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4₁/a	Cell parameters from 3326 reflections
Hall symbol: -I 4ad	θ = 2.6–25.5°
a = 31.3159 (10) Å	µ = 1.37 mm⁻¹
c = 8.1662 (5) Å	T = 291 K
V = 8008.5 (6) Å³	Needle, colourless
Z = 16	0.18 × 0.07 × 0.04 mm
F(000) = 3840

Data collection top

Bruker APEXII CCD diffractometer	3722 independent reflections
Radiation source: fine-focus sealed tube	2656 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.051
ϕ and ω scans	θ_max = 25.5°, θ_min = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −36→37
T_min = 0.791, T_max = 0.947	k = −37→29
21000 measured reflections	l = −8→9

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)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.101	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0421P)² + 20.3768P] where P = (F_o² + 2F_c²)/3
3722 reflections	(Δ/σ)_max = 0.001
228 parameters	Δρ_max = 0.80 e Å⁻³
21 restraints	Δρ_min = −0.41 e Å⁻³

Crystal data top

[CdCl₂(C₁₈H₂₀N₂O₂)]	Z = 16
M_r = 479.66	Mo Kα radiation
Tetragonal, I4₁/a	µ = 1.37 mm⁻¹
a = 31.3159 (10) Å	T = 291 K
c = 8.1662 (5) Å	0.18 × 0.07 × 0.04 mm
V = 8008.5 (6) Å³

Data collection top

Bruker APEXII CCD diffractometer	3722 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2005)	2656 reflections with I > 2σ(I)
T_min = 0.791, T_max = 0.947	R_int = 0.051
21000 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.039	21 restraints
wR(F²) = 0.101	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0421P)² + 20.3768P] where P = (F_o² + 2F_c²)/3
3722 reflections	Δρ_max = 0.80 e Å⁻³
228 parameters	Δρ_min = −0.41 e Å⁻³

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	0.329113 (11)	0.831007 (11)	0.02856 (5)	0.05269 (15)
N1	0.26377 (11)	0.80406 (11)	−0.0466 (4)	0.0434 (9)
N2	0.32414 (12)	0.76370 (11)	0.1350 (5)	0.0498 (9)
Cl1	0.37894 (5)	0.82330 (5)	−0.19572 (19)	0.0758 (4)
Cl2	0.33196 (5)	0.89205 (5)	0.19815 (19)	0.0805 (5)
O1	0.24631 (11)	0.86473 (11)	−0.1694 (4)	0.0632 (9)
O2	0.38663 (13)	0.77153 (12)	0.2600 (5)	0.0803 (12)
C1	0.23473 (14)	0.82433 (15)	−0.1329 (6)	0.0497 (11)
C2	0.19693 (16)	0.80477 (18)	−0.1842 (6)	0.0606 (13)
H2	0.1768	0.8200	−0.2440	0.073*
C3	0.19006 (16)	0.76326 (19)	−0.1456 (6)	0.0640 (14)
H3	0.1653	0.7498	−0.1815	0.077*
C4	0.22027 (16)	0.73999 (15)	−0.0509 (6)	0.0534 (12)
C5	0.21500 (19)	0.69696 (18)	−0.0030 (7)	0.0678 (16)
H5	0.1904	0.6823	−0.0328	0.081*
C6	0.2456 (2)	0.67679 (17)	0.0860 (8)	0.0715 (16)
H6	0.2417	0.6484	0.1154	0.086*
C7	0.28325 (17)	0.69825 (15)	0.1348 (6)	0.0564 (13)
C8	0.3164 (2)	0.67952 (17)	0.2272 (7)	0.0697 (16)
H8	0.3142	0.6510	0.2572	0.084*
C9	0.3512 (2)	0.70209 (17)	0.2734 (7)	0.0659 (15)
H9	0.3727	0.6895	0.3355	0.079*
C10	0.35403 (17)	0.74526 (16)	0.2245 (6)	0.0582 (13)
C11	0.28890 (15)	0.74128 (14)	0.0899 (6)	0.0474 (11)
C12	0.25695 (14)	0.76273 (14)	−0.0050 (5)	0.0464 (11)
C13	0.2158 (2)	0.8939 (2)	−0.2393 (8)	0.0847 (19)
H13A	0.1992	0.8794	−0.3228	0.102*
H13B	0.2307	0.9176	−0.2903	0.102*
C14	0.1869 (3)	0.9102 (3)	−0.1088 (12)	0.118 (3)
H14A	0.1706	0.8865	−0.0652	0.141*
H14B	0.1670	0.9302	−0.1572	0.141*
C15	0.2103 (3)	0.9323 (3)	0.0324 (12)	0.133 (3)
H15A	0.2297	0.9125	0.0826	0.199*
H15B	0.1899	0.9418	0.1121	0.199*
H15C	0.2259	0.9564	−0.0089	0.199*
C16	0.41947 (19)	0.7591 (2)	0.3744 (9)	0.094 (2)
H16A	0.4306	0.7311	0.3465	0.112*
H16B	0.4081	0.7580	0.4848	0.112*
C17	0.4545 (3)	0.7927 (3)	0.3621 (14)	0.155 (4)
H17A	0.4765	0.7853	0.4407	0.187*
H17B	0.4671	0.7903	0.2541	0.187*
C18	0.4437 (3)	0.8368 (3)	0.3878 (16)	0.182 (4)
H18A	0.4241	0.8459	0.3045	0.272*
H18B	0.4691	0.8538	0.3825	0.272*
H18C	0.4307	0.8400	0.4935	0.272*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0529 (2)	0.0449 (2)	0.0603 (3)	−0.00643 (15)	−0.00647 (17)	−0.00164 (17)
N1	0.044 (2)	0.041 (2)	0.045 (2)	0.0000 (16)	−0.0002 (17)	−0.0051 (17)
N2	0.056 (2)	0.042 (2)	0.052 (2)	0.0049 (18)	−0.0024 (19)	−0.0005 (18)
Cl1	0.0642 (8)	0.0880 (10)	0.0751 (10)	−0.0247 (7)	0.0081 (7)	−0.0212 (8)
Cl2	0.0959 (11)	0.0639 (9)	0.0818 (10)	−0.0271 (8)	0.0134 (8)	−0.0216 (8)
O1	0.059 (2)	0.060 (2)	0.071 (2)	0.0051 (17)	−0.0177 (18)	0.0077 (18)
O2	0.073 (3)	0.070 (3)	0.098 (3)	0.009 (2)	−0.033 (2)	0.009 (2)
C1	0.046 (3)	0.058 (3)	0.045 (3)	0.001 (2)	−0.003 (2)	−0.005 (2)
C2	0.051 (3)	0.074 (4)	0.057 (3)	0.001 (3)	−0.009 (2)	−0.010 (3)
C3	0.050 (3)	0.084 (4)	0.058 (3)	−0.015 (3)	0.005 (3)	−0.022 (3)
C4	0.056 (3)	0.055 (3)	0.049 (3)	−0.010 (2)	0.013 (2)	−0.011 (2)
C5	0.071 (4)	0.060 (3)	0.073 (4)	−0.022 (3)	0.023 (3)	−0.018 (3)
C6	0.094 (4)	0.043 (3)	0.078 (4)	−0.018 (3)	0.033 (4)	−0.011 (3)
C7	0.075 (3)	0.041 (3)	0.053 (3)	0.000 (2)	0.021 (3)	−0.004 (2)
C8	0.100 (5)	0.042 (3)	0.067 (4)	0.012 (3)	0.029 (3)	0.005 (3)
C9	0.082 (4)	0.056 (3)	0.060 (3)	0.024 (3)	0.008 (3)	0.010 (3)
C10	0.061 (3)	0.055 (3)	0.058 (3)	0.010 (2)	0.001 (3)	0.002 (3)
C11	0.061 (3)	0.037 (2)	0.044 (3)	−0.004 (2)	0.015 (2)	−0.006 (2)
C12	0.049 (3)	0.046 (3)	0.045 (3)	−0.005 (2)	0.009 (2)	−0.008 (2)
C13	0.080 (4)	0.080 (4)	0.094 (5)	0.018 (3)	−0.021 (4)	0.017 (4)
C14	0.101 (6)	0.116 (6)	0.136 (7)	0.036 (5)	0.000 (6)	0.013 (6)
C15	0.142 (8)	0.119 (7)	0.138 (8)	0.032 (6)	0.017 (6)	−0.025 (6)
C16	0.076 (4)	0.101 (5)	0.104 (5)	0.015 (4)	−0.034 (4)	0.017 (4)
C17	0.111 (6)	0.151 (6)	0.204 (8)	0.025 (5)	−0.095 (6)	−0.038 (6)
C18	0.170 (8)	0.168 (7)	0.207 (8)	−0.013 (6)	−0.038 (7)	−0.011 (7)

Geometric parameters (Å, º) top

Cd1—N2	2.285 (4)	C7—C8	1.411 (8)
Cd1—N1	2.297 (4)	C8—C9	1.353 (8)
Cd1—Cl2	2.3623 (14)	C8—H8	0.9300
Cd1—Cl1	2.4182 (15)	C9—C10	1.412 (7)
N1—C1	1.314 (5)	C9—H9	0.9300
N1—C12	1.355 (5)	C11—C12	1.433 (6)
N2—C10	1.321 (6)	C13—C14	1.488 (10)
N2—C11	1.359 (6)	C13—H13A	0.9700
O1—C1	1.349 (6)	C13—H13B	0.9700
O1—C13	1.439 (6)	C14—C15	1.530 (11)
O2—C10	1.343 (6)	C14—H14A	0.9700
O2—C16	1.443 (6)	C14—H14B	0.9700
C1—C2	1.397 (7)	C15—H15A	0.9600
C2—C3	1.355 (7)	C15—H15B	0.9600
C2—H2	0.9300	C15—H15C	0.9600
C3—C4	1.423 (7)	C16—C17	1.524 (8)
C3—H3	0.9300	C16—H16A	0.9700
C4—C12	1.403 (6)	C16—H16B	0.9700
C4—C5	1.413 (7)	C17—C18	1.436 (8)
C5—C6	1.358 (8)	C17—H17A	0.9700
C5—H5	0.9300	C17—H17B	0.9700
C6—C7	1.415 (7)	C18—H18A	0.9600
C6—H6	0.9300	C18—H18B	0.9600
C7—C11	1.408 (6)	C18—H18C	0.9600

N2—Cd1—N1	72.66 (13)	O2—C10—C9	125.0 (5)
N2—Cd1—Cl2	121.73 (11)	N2—C11—C7	121.7 (5)
N1—Cd1—Cl2	119.18 (10)	N2—C11—C12	118.1 (4)
N2—Cd1—Cl1	103.88 (10)	C7—C11—C12	120.1 (4)
N1—Cd1—Cl1	109.63 (9)	N1—C12—C4	123.1 (4)
Cl2—Cd1—Cl1	120.03 (5)	N1—C12—C11	118.3 (4)
C1—N1—C12	119.1 (4)	C4—C12—C11	118.6 (4)
C1—N1—Cd1	125.6 (3)	O1—C13—C14	109.7 (5)
C12—N1—Cd1	115.1 (3)	O1—C13—H13A	109.7
C10—N2—C11	120.0 (4)	C14—C13—H13A	109.7
C10—N2—Cd1	124.4 (3)	O1—C13—H13B	109.7
C11—N2—Cd1	115.4 (3)	C14—C13—H13B	109.7
C1—O1—C13	120.3 (4)	H13A—C13—H13B	108.2
C10—O2—C16	121.0 (4)	C13—C14—C15	113.8 (7)
N1—C1—O1	112.7 (4)	C13—C14—H14A	108.8
N1—C1—C2	122.4 (5)	C15—C14—H14A	108.8
O1—C1—C2	124.9 (5)	C13—C14—H14B	108.8
C3—C2—C1	119.0 (5)	C15—C14—H14B	108.8
C3—C2—H2	120.5	H14A—C14—H14B	107.7
C1—C2—H2	120.5	C14—C15—H15A	109.5
C2—C3—C4	120.8 (5)	C14—C15—H15B	109.5
C2—C3—H3	119.6	H15A—C15—H15B	109.5
C4—C3—H3	119.6	C14—C15—H15C	109.5
C12—C4—C5	120.4 (5)	H15A—C15—H15C	109.5
C12—C4—C3	115.5 (4)	H15B—C15—H15C	109.5
C5—C4—C3	124.1 (5)	O2—C16—C17	106.4 (5)
C6—C5—C4	120.6 (5)	O2—C16—H16A	110.4
C6—C5—H5	119.7	C17—C16—H16A	110.4
C4—C5—H5	119.7	O2—C16—H16B	110.4
C5—C6—C7	121.2 (5)	C17—C16—H16B	110.4
C5—C6—H6	119.4	H16A—C16—H16B	108.6
C7—C6—H6	119.4	C18—C17—C16	119.1 (8)
C11—C7—C8	116.4 (5)	C18—C17—H17A	107.5
C11—C7—C6	119.1 (5)	C16—C17—H17A	107.5
C8—C7—C6	124.5 (5)	C18—C17—H17B	107.5
C9—C8—C7	121.6 (5)	C16—C17—H17B	107.5
C9—C8—H8	119.2	H17A—C17—H17B	107.0
C7—C8—H8	119.2	C17—C18—H18A	109.5
C8—C9—C10	118.2 (5)	C17—C18—H18B	109.5
C8—C9—H9	120.9	H18A—C18—H18B	109.5
C10—C9—H9	120.9	C17—C18—H18C	109.5
N2—C10—O2	113.0 (4)	H18A—C18—H18C	109.5
N2—C10—C9	122.0 (5)	H18B—C18—H18C	109.5

N2—Cd1—N1—C1	179.1 (4)	Cd1—N2—C10—O2	5.6 (6)
Cl2—Cd1—N1—C1	61.9 (4)	C11—N2—C10—C9	1.4 (7)
Cl1—Cd1—N1—C1	−82.0 (4)	Cd1—N2—C10—C9	−173.5 (4)
N2—Cd1—N1—C12	−5.3 (3)	C16—O2—C10—N2	171.6 (5)
Cl2—Cd1—N1—C12	−122.5 (3)	C16—O2—C10—C9	−9.3 (8)
Cl1—Cd1—N1—C12	93.6 (3)	C8—C9—C10—N2	−0.6 (8)
N1—Cd1—N2—C10	−179.2 (4)	C8—C9—C10—O2	−179.6 (5)
Cl2—Cd1—N2—C10	−65.1 (4)	C10—N2—C11—C7	−0.6 (7)
Cl1—Cd1—N2—C10	74.2 (4)	Cd1—N2—C11—C7	174.7 (3)
N1—Cd1—N2—C11	5.8 (3)	C10—N2—C11—C12	179.0 (4)
Cl2—Cd1—N2—C11	119.8 (3)	Cd1—N2—C11—C12	−5.7 (5)
Cl1—Cd1—N2—C11	−100.8 (3)	C8—C7—C11—N2	−0.8 (7)
C12—N1—C1—O1	−178.1 (4)	C6—C7—C11—N2	179.1 (4)
Cd1—N1—C1—O1	−2.7 (6)	C8—C7—C11—C12	179.6 (4)
C12—N1—C1—C2	−0.2 (7)	C6—C7—C11—C12	−0.5 (7)
Cd1—N1—C1—C2	175.2 (3)	C1—N1—C12—C4	0.6 (7)
C13—O1—C1—N1	−169.7 (5)	Cd1—N1—C12—C4	−175.3 (3)
C13—O1—C1—C2	12.5 (7)	C1—N1—C12—C11	−179.7 (4)
N1—C1—C2—C3	−0.8 (8)	Cd1—N1—C12—C11	4.5 (5)
O1—C1—C2—C3	176.8 (5)	C5—C4—C12—N1	−179.8 (4)
C1—C2—C3—C4	1.5 (8)	C3—C4—C12—N1	0.1 (7)
C2—C3—C4—C12	−1.1 (7)	C5—C4—C12—C11	0.5 (7)
C2—C3—C4—C5	178.7 (5)	C3—C4—C12—C11	−179.7 (4)
C12—C4—C5—C6	−1.0 (7)	N2—C11—C12—N1	0.8 (6)
C3—C4—C5—C6	179.2 (5)	C7—C11—C12—N1	−179.6 (4)
C4—C5—C6—C7	0.7 (8)	N2—C11—C12—C4	−179.4 (4)
C5—C6—C7—C11	0.0 (8)	C7—C11—C12—C4	0.2 (6)
C5—C6—C7—C8	180.0 (5)	C1—O1—C13—C14	77.9 (7)
C11—C7—C8—C9	1.5 (7)	O1—C13—C14—C15	57.3 (9)
C6—C7—C8—C9	−178.4 (5)	C10—O2—C16—C17	170.5 (6)
C7—C8—C9—C10	−0.8 (8)	O2—C16—C17—C18	55.8 (12)
C11—N2—C10—O2	−179.6 (4)

Experimental details

Crystal data
Chemical formula	[CdCl₂(C₁₈H₂₀N₂O₂)]
M_r	479.66
Crystal system, space group	Tetragonal, I4₁/a
Temperature (K)	291
a, c (Å)	31.3159 (10), 8.1662 (5)
V (Å³)	8008.5 (6)
Z	16
Radiation type	Mo Kα
µ (mm⁻¹)	1.37
Crystal size (mm)	0.18 × 0.07 × 0.04

Data collection
Diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2005)
T_min, T_max	0.791, 0.947
No. of measured, independent and observed [I > 2σ(I)] reflections	21000, 3722, 2656
R_int	0.051
(sin θ/λ)_max (Å⁻¹)	0.605

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.039, 0.101, 1.02
No. of reflections	3722
No. of parameters	228
No. of restraints	21
H-atom treatment	H-atom parameters constrained
	w = 1/[σ²(F_o²) + (0.0421P)² + 20.3768P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	0.80, −0.41

Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2005).

Selected geometric parameters (Å, º) top

Cd1—N2	2.285 (4)	Cd1—Cl2	2.3623 (14)
Cd1—N1	2.297 (4)	Cd1—Cl1	2.4182 (15)

N2—Cd1—N1	72.66 (13)	N2—Cd1—Cl1	103.88 (10)
N2—Cd1—Cl2	121.73 (11)	N1—Cd1—Cl1	109.63 (9)
N1—Cd1—Cl2	119.18 (10)	Cl2—Cd1—Cl1	120.03 (5)

Acknowledgements

The authors are grateful to Mrs Li (Wuhan University) for her assistance with the X-ray crystallographic analysis.

References

Arpi, M., Matthias, W., Alexander, N. K., Jean-Pascal, S., Nathalie, D. & Samiran, M. (2006). Inorg. Chim. Acta, 359, 3841–3846. Google Scholar
Bie, H. Y., Wei, J., Yu, J. H., Wang, T. G., Lu, J. & Xu, J. Q. (2006). Mater. Lett. 60, 2475–2479. Web of Science CSD CrossRef CAS Google Scholar
Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Pijper, P. L., Van der, G. H., Timmerman, H. & Nauta, W. T. (1984). Eur. J. Med. Chem. 19, 399–404. CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar