[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN2)-1,10-phenanthroline-κ2N,N′]bis­(thio­cyanato-κN)cadmium(II)

Wang, Y.Q.; Meng, L.; Shi, J.M.

doi:10.1107/S1600536809039920

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 11| November 2009| Page m1317

https://doi.org/10.1107/S1600536809039920

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[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN²)-1,10-phenanthroline-κ²N,N′]bis(thiocyanato-κN)cadmium(II)

Yu Qing Wang,^a Lin Meng ^a and Jing Min Shi ^a ^*

^aDepartment of Chemistry, Shandong Normal University, Jinan 250014, People's Republic of China
^*Correspondence e-mail: shijingmin1955@yahoo.com.cn

(Received 28 September 2009; accepted 30 September 2009; online 7 October 2009)

In the title complex, [Cd(NCS)₂(C₁₇H₁₄N₄)], the Cd^II ion is in a distorted trigonal-bipyramidal CdN₅ coordination geometry. In the crystal structure, there is a π–π stacking interaction involving a pyrazole ring and a symmetry-related pyridine ring with a centroid–centroid distance of 3.578 (3) Å.

Related literature

For a related structure, see: Liu et al. (2008 ).

Experimental

Crystal data

[Cd(NCS)₂(C₁₇H₁₄N₄)]
M_r = 502.88
Monoclinic, P 2₁
a = 7.7324 (15) Å
b = 14.811 (3) Å
c = 8.7150 (17) Å
β = 104.006 (2)°
V = 968.4 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.36 mm⁻¹
T = 298 K
0.25 × 0.16 × 0.10 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.727, T_max = 0.876
5622 measured reflections
3971 independent reflections
3695 reflections with I > 2σ(I)
R_int = 0.021

Refinement

R[F² > 2σ(F²)] = 0.037
wR(F²) = 0.082
S = 1.03
3971 reflections
255 parameters
1 restraint
H-atom parameters constrained
Δρ_max = 0.90 e Å⁻³
Δρ_min = −0.38 e Å⁻³
Absolute structure: Flack (1983 ), 1803 Friedel pairs
Flack parameter: 0.03 (3)

Table 1
Selected geometric parameters (Å, °)

Cd1—N5	2.148 (4)
Cd1—N4	2.174 (5)
Cd1—N2	2.286 (4)
Cd1—N3	2.310 (4)
Cd1—N1	2.350 (4)

N5—Cd1—N4	104.40 (19)
N5—Cd1—N2	130.96 (16)
N4—Cd1—N2	124.53 (18)
N5—Cd1—N3	103.47 (16)
N4—Cd1—N3	99.06 (19)
N2—Cd1—N3	68.42 (14)
N5—Cd1—N1	103.92 (15)
N4—Cd1—N1	101.66 (18)
N2—Cd1—N1	71.66 (14)
N3—Cd1—N1	140.03 (13)

Data collection: SMART (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1997); 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.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536809039920/lh2919sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536809039920/lh2919Isup2.hkl

checkCIF report

Comment top

Derivatives of 1,10-phenanthroline play an important role in modern coordination chemistry and many complexes have been reported with these types of compounds as ligands [see e.g. Liu et al. (2008) for a closely related Cd complex]. To the best of knowledge, no crystal structures of complexes with 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline as a ligand have been reported so far, and herein we report the crystal structure of the title compound (I).

The molecular structure of the title compound in shown in Fig. 1. The Cd^II ion is coordinated by five N atoms in a distorted trigonal bipyramidal environment. Generally, Cd^II ion assumes six atoms coordination mode and the present five coordination mode may be attributed to the chelation mode of the ligand 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline. The non-hydrogen atoms of the 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline ligand define a plane within 0.0705 Å with a maximum deviation of 0.189 (6) Å for atom C8. In the crystal structure, there is a π–π stacking interaction involving the pyrazole ring and a symmetry related pyridine ring with the relevant distances being Cg1···Cg2ⁱ = 3.578 (3) Å and Cg1···Cg2ⁱ_perp = 3.361 Å (symmetry code: (I) -1+x, y, z; Cg1 and Cg2 are the centroids of C7-C10/N3/N6 pyrazol ring and N1/C14/15/C17-C19 pyridine ring, respectively; Cg1···Cg2ⁱ_perp is the perpendicular distance from Cg1 ring to Cg2ⁱ ring).

Related literature top

For a related structure, see: Liu et al. (2008).

Experimental top

10 ml methanol solution of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline (0.0406 g, 0.148 mmol) was added to a 10 ml methanol solution containing Cd(ClO₄).6H₂O (0.0655 g, 0.156 mmol) and NaNCS (0.0121 g, 0.149 mmol), and the mixed soluton was stirred for a few minutes. The colorless single crystals were obtained after the filtrate had been allowed to stand at room temperature for about a week.

Structure description top

For a related structure, see: Liu et al. (2008).

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

Fig. 1. The molecular structure of title compound with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.

[2-(3,5-Dimethyl-1H-pyrazol-1-yl-κN²)-1,10- phenanthroline-κ²N,N']bis(thiocyanato-κN)cadmium(II) top

Crystal data top

[Cd(NCS)₂(C₁₇H₁₄N₄)]	F(000) = 500
M_r = 502.88	D_x = 1.725 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 2683 reflections
a = 7.7324 (15) Å	θ = 2.4–24.9°
b = 14.811 (3) Å	µ = 1.36 mm⁻¹
c = 8.7150 (17) Å	T = 298 K
β = 104.006 (2)°	Block, colorless
V = 968.4 (3) Å³	0.25 × 0.16 × 0.10 mm
Z = 2

Data collection top

Bruker SMART APEX CCD diffractometer	3971 independent reflections
Radiation source: fine-focus sealed tube	3695 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
φ and ω scans	θ_max = 27.0°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→9
T_min = 0.727, T_max = 0.876	k = −18→18
5622 measured reflections	l = −11→4

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.037	H-atom parameters constrained
wR(F²) = 0.082	w = 1/[σ²(F_o²) + (0.0366P)² + 0.2846P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.043
3971 reflections	Δρ_max = 0.90 e Å⁻³
255 parameters	Δρ_min = −0.38 e Å⁻³
1 restraint	Absolute structure: Flack (1983), 1803 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.03 (3)

Crystal data top

[Cd(NCS)₂(C₁₇H₁₄N₄)]	V = 968.4 (3) Å³
M_r = 502.88	Z = 2
Monoclinic, P2₁	Mo Kα radiation
a = 7.7324 (15) Å	µ = 1.36 mm⁻¹
b = 14.811 (3) Å	T = 298 K
c = 8.7150 (17) Å	0.25 × 0.16 × 0.10 mm
β = 104.006 (2)°

Data collection top

Bruker SMART APEX CCD diffractometer	3971 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3695 reflections with I > 2σ(I)
T_min = 0.727, T_max = 0.876	R_int = 0.021
5622 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.037	H-atom parameters constrained
wR(F²) = 0.082	Δρ_max = 0.90 e Å⁻³
S = 1.03	Δρ_min = −0.38 e Å⁻³
3971 reflections	Absolute structure: Flack (1983), 1803 Friedel pairs
255 parameters	Absolute structure parameter: 0.03 (3)
1 restraint

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
C1	0.6366 (8)	0.9188 (4)	0.3905 (6)	0.0571 (13)
H1	0.6346	0.9687	0.4547	0.069*
C2	0.9604 (10)	0.8931 (5)	0.5143 (8)	0.065 (2)
H2	0.9658	0.9428	0.5804	0.078*
C3	0.7957 (8)	0.8709 (4)	0.4056 (6)	0.0537 (13)
C4	0.7877 (6)	0.7957 (3)	0.3077 (5)	0.0422 (10)
C5	0.4839 (8)	0.8938 (3)	0.2833 (7)	0.0555 (13)
H5	0.3786	0.9259	0.2749	0.067*
C6	0.4893 (8)	0.8186 (3)	0.1861 (6)	0.0426 (12)
C7	0.1719 (6)	0.8183 (3)	0.0153 (6)	0.0505 (12)
C8	0.0992 (8)	0.9038 (4)	0.0664 (8)	0.0646 (15)
H8A	−0.0189	0.9140	0.0024	0.097*
H8B	0.1747	0.9534	0.0543	0.097*
H8C	0.0953	0.8988	0.1754	0.097*
C9	0.0877 (7)	0.7584 (3)	−0.0940 (7)	0.0547 (13)
H9	−0.0289	0.7623	−0.1547	0.066*
C10	0.2094 (7)	0.6895 (4)	−0.0984 (6)	0.0498 (12)
C11	0.1863 (8)	0.6062 (4)	−0.1965 (8)	0.0699 (17)
H11A	0.2961	0.5921	−0.2240	0.105*
H11B	0.0943	0.6158	−0.2911	0.105*
H11C	0.1533	0.5570	−0.1377	0.105*
C12	0.5035 (9)	0.4510 (4)	0.1563 (7)	0.0515 (14)
C13	0.7029 (6)	0.6142 (3)	−0.3031 (6)	0.0472 (12)
C14	1.0787 (7)	0.6191 (3)	0.2318 (6)	0.0537 (14)
H14	1.0711	0.5689	0.1664	0.064*
C15	0.9446 (6)	0.7413 (3)	0.3156 (5)	0.0440 (10)
C16	1.1065 (8)	0.8435 (5)	0.5223 (7)	0.0664 (16)
H16	1.2123	0.8603	0.5928	0.080*
C17	1.1048 (7)	0.7655 (3)	0.4256 (6)	0.0519 (12)
C18	1.2533 (7)	0.7108 (4)	0.4316 (6)	0.0590 (14)
H18	1.3609	0.7240	0.5026	0.071*
C19	1.2406 (7)	0.6379 (6)	0.3332 (6)	0.0634 (14)
H19	1.3395	0.6018	0.3348	0.076*
Cd1	0.64744 (4)	0.64456 (2)	0.05473 (3)	0.04668 (10)
N1	0.9318 (6)	0.6684 (2)	0.2214 (4)	0.0444 (10)
N2	0.6373 (6)	0.7719 (3)	0.2006 (4)	0.0405 (9)
N3	0.3643 (5)	0.7057 (3)	0.0005 (5)	0.0476 (9)
N4	0.5860 (8)	0.5095 (3)	0.1234 (7)	0.0668 (14)
N5	0.6979 (6)	0.6273 (3)	−0.1753 (5)	0.0603 (12)
N6	0.3425 (5)	0.7858 (2)	0.0737 (5)	0.0441 (9)
S1	0.3932 (3)	0.36735 (13)	0.2031 (2)	0.0779 (5)
S2	0.7124 (2)	0.59068 (13)	−0.48295 (17)	0.0695 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.076 (4)	0.043 (3)	0.054 (3)	−0.003 (3)	0.020 (3)	−0.011 (2)
C2	0.079 (6)	0.060 (3)	0.053 (3)	−0.016 (4)	0.009 (3)	−0.017 (3)
C3	0.062 (3)	0.049 (3)	0.052 (3)	−0.007 (2)	0.016 (2)	−0.003 (2)
C4	0.049 (3)	0.039 (2)	0.041 (2)	−0.0077 (19)	0.016 (2)	0.0044 (18)
C5	0.064 (4)	0.043 (3)	0.061 (3)	0.007 (2)	0.019 (3)	−0.003 (2)
C6	0.048 (3)	0.036 (2)	0.046 (3)	−0.002 (2)	0.016 (2)	0.006 (2)
C7	0.043 (3)	0.046 (3)	0.064 (3)	−0.001 (2)	0.016 (2)	0.015 (2)
C8	0.053 (3)	0.049 (3)	0.093 (5)	0.007 (2)	0.019 (3)	0.015 (3)
C9	0.041 (3)	0.056 (3)	0.065 (3)	0.000 (2)	0.008 (2)	0.011 (2)
C10	0.045 (3)	0.054 (3)	0.050 (3)	−0.009 (2)	0.010 (2)	−0.002 (2)
C11	0.055 (3)	0.078 (4)	0.074 (4)	−0.010 (3)	0.010 (3)	−0.018 (3)
C12	0.053 (3)	0.052 (3)	0.047 (3)	0.010 (3)	0.007 (2)	−0.008 (2)
C13	0.041 (3)	0.042 (2)	0.057 (3)	−0.0006 (18)	0.010 (2)	0.0041 (19)
C14	0.058 (3)	0.053 (3)	0.055 (3)	0.002 (2)	0.022 (2)	0.005 (2)
C15	0.044 (3)	0.050 (3)	0.040 (2)	−0.005 (2)	0.0133 (19)	0.011 (2)
C16	0.059 (4)	0.073 (4)	0.059 (3)	−0.016 (3)	−0.003 (3)	−0.001 (3)
C17	0.047 (3)	0.056 (3)	0.050 (3)	−0.016 (2)	0.006 (2)	0.008 (2)
C18	0.045 (3)	0.076 (4)	0.050 (3)	−0.010 (3)	−0.001 (2)	0.012 (3)
C19	0.049 (3)	0.075 (4)	0.069 (3)	0.013 (4)	0.019 (2)	0.020 (4)
Cd1	0.04711 (18)	0.04536 (16)	0.04917 (17)	−0.0017 (2)	0.01472 (12)	−0.0109 (2)
N1	0.051 (2)	0.042 (3)	0.0419 (19)	−0.0003 (15)	0.0143 (16)	0.0038 (15)
N2	0.046 (2)	0.0389 (19)	0.036 (2)	−0.0045 (17)	0.0089 (17)	−0.0002 (16)
N3	0.046 (2)	0.049 (2)	0.046 (2)	−0.0052 (17)	0.0088 (17)	−0.0023 (18)
N4	0.085 (4)	0.044 (3)	0.074 (3)	−0.007 (3)	0.025 (3)	−0.001 (2)
N5	0.072 (3)	0.059 (4)	0.055 (2)	−0.005 (2)	0.026 (2)	−0.011 (2)
N6	0.041 (2)	0.043 (2)	0.050 (2)	−0.0024 (16)	0.0136 (17)	0.0030 (17)
S1	0.0718 (11)	0.0883 (12)	0.0750 (11)	−0.0273 (9)	0.0203 (8)	−0.0011 (9)
S2	0.0666 (9)	0.1010 (12)	0.0424 (7)	0.0002 (8)	0.0160 (6)	0.0019 (7)

Geometric parameters (Å, º) top

C1—C5	1.367 (8)	C11—H11B	0.9600
C1—C3	1.398 (9)	C11—H11C	0.9600
C1—H1	0.9300	C12—N4	1.152 (8)
C2—C16	1.335 (11)	C12—S1	1.611 (7)
C2—C3	1.429 (9)	C13—N5	1.141 (6)
C2—H2	0.9300	C13—S2	1.624 (6)
C3—C4	1.396 (7)	C14—N1	1.335 (6)
C4—N2	1.350 (6)	C14—C19	1.375 (8)
C4—C15	1.444 (7)	C14—H14	0.9300
C5—C6	1.407 (7)	C15—N1	1.346 (6)
C5—H5	0.9300	C15—C17	1.416 (7)
C6—N2	1.316 (7)	C16—C17	1.429 (8)
C6—N6	1.395 (7)	C16—H16	0.9300
C7—C9	1.348 (7)	C17—C18	1.395 (8)
C7—N6	1.380 (6)	C18—C19	1.368 (9)
C7—C8	1.496 (8)	C18—H18	0.9300
C8—H8A	0.9600	C19—H19	0.9300
C8—H8B	0.9600	Cd1—N5	2.148 (4)
C8—H8C	0.9600	Cd1—N4	2.174 (5)
C9—C10	1.396 (8)	Cd1—N2	2.286 (4)
C9—H9	0.9300	Cd1—N3	2.310 (4)
C10—N3	1.317 (6)	Cd1—N1	2.350 (4)
C10—C11	1.486 (7)	N3—N6	1.377 (5)
C11—H11A	0.9600

C5—C1—C3	121.5 (5)	N1—C14—H14	118.0
C5—C1—H1	119.3	C19—C14—H14	118.0
C3—C1—H1	119.3	N1—C15—C17	122.6 (5)
C16—C2—C3	121.0 (6)	N1—C15—C4	118.8 (4)
C16—C2—H2	119.5	C17—C15—C4	118.6 (4)
C3—C2—H2	119.5	C2—C16—C17	121.8 (6)
C4—C3—C1	116.0 (5)	C2—C16—H16	119.1
C4—C3—C2	119.3 (6)	C17—C16—H16	119.1
C1—C3—C2	124.7 (6)	C18—C17—C15	117.1 (5)
N2—C4—C3	122.3 (5)	C18—C17—C16	123.9 (5)
N2—C4—C15	117.5 (4)	C15—C17—C16	119.0 (5)
C3—C4—C15	120.2 (4)	C19—C18—C17	120.1 (5)
C1—C5—C6	118.6 (5)	C19—C18—H18	120.0
C1—C5—H5	120.7	C17—C18—H18	120.0
C6—C5—H5	120.7	C18—C19—C14	118.6 (6)
N2—C6—N6	115.2 (5)	C18—C19—H19	120.7
N2—C6—C5	120.7 (5)	C14—C19—H19	120.7
N6—C6—C5	124.1 (5)	N5—Cd1—N4	104.40 (19)
C9—C7—N6	106.7 (5)	N5—Cd1—N2	130.96 (16)
C9—C7—C8	128.0 (5)	N4—Cd1—N2	124.53 (18)
N6—C7—C8	125.4 (5)	N5—Cd1—N3	103.47 (16)
C7—C8—H8A	109.5	N4—Cd1—N3	99.06 (19)
C7—C8—H8B	109.5	N2—Cd1—N3	68.42 (14)
H8A—C8—H8B	109.5	N5—Cd1—N1	103.92 (15)
C7—C8—H8C	109.5	N4—Cd1—N1	101.66 (18)
H8A—C8—H8C	109.5	N2—Cd1—N1	71.66 (14)
H8B—C8—H8C	109.5	N3—Cd1—N1	140.03 (13)
C7—C9—C10	106.7 (5)	C14—N1—C15	117.5 (4)
C7—C9—H9	126.7	C14—N1—Cd1	127.8 (3)
C10—C9—H9	126.7	C15—N1—Cd1	114.7 (3)
N3—C10—C9	111.1 (5)	C6—N2—C4	120.8 (4)
N3—C10—C11	119.5 (5)	C6—N2—Cd1	121.7 (3)
C9—C10—C11	129.4 (5)	C4—N2—Cd1	117.4 (3)
C10—C11—H11A	109.5	C10—N3—N6	105.5 (4)
C10—C11—H11B	109.5	C10—N3—Cd1	136.8 (4)
H11A—C11—H11B	109.5	N6—N3—Cd1	117.3 (3)
C10—C11—H11C	109.5	C12—N4—Cd1	158.7 (5)
H11A—C11—H11C	109.5	C13—N5—Cd1	171.3 (4)
H11B—C11—H11C	109.5	N3—N6—C7	110.0 (4)
N4—C12—S1	178.4 (6)	N3—N6—C6	117.1 (4)
N5—C13—S2	177.3 (5)	C7—N6—C6	132.9 (4)
N1—C14—C19	124.1 (5)

C5—C1—C3—C4	−1.3 (8)	C5—C6—N2—Cd1	176.5 (4)
C5—C1—C3—C2	179.8 (6)	C3—C4—N2—C6	−1.2 (7)
C16—C2—C3—C4	0.7 (9)	C15—C4—N2—C6	−179.6 (4)
C16—C2—C3—C1	179.5 (6)	C3—C4—N2—Cd1	−178.6 (4)
C1—C3—C4—N2	2.2 (7)	C15—C4—N2—Cd1	3.0 (5)
C2—C3—C4—N2	−178.8 (5)	N5—Cd1—N2—C6	88.0 (4)
C1—C3—C4—C15	−179.4 (5)	N4—Cd1—N2—C6	−87.5 (4)
C2—C3—C4—C15	−0.5 (7)	N3—Cd1—N2—C6	−1.3 (4)
C3—C1—C5—C6	−0.5 (9)	N1—Cd1—N2—C6	−179.2 (4)
C1—C5—C6—N2	1.6 (8)	N5—Cd1—N2—C4	−94.6 (4)
C1—C5—C6—N6	179.3 (5)	N4—Cd1—N2—C4	89.9 (4)
N6—C7—C9—C10	0.8 (6)	N3—Cd1—N2—C4	176.1 (4)
C8—C7—C9—C10	−179.3 (5)	N1—Cd1—N2—C4	−1.9 (3)
C7—C9—C10—N3	−1.3 (6)	C9—C10—N3—N6	1.3 (6)
C7—C9—C10—C11	179.4 (5)	C11—C10—N3—N6	−179.3 (4)
N2—C4—C15—N1	−2.6 (6)	C9—C10—N3—Cd1	−170.8 (4)
C3—C4—C15—N1	179.0 (4)	C11—C10—N3—Cd1	8.6 (8)
N2—C4—C15—C17	179.2 (4)	N5—Cd1—N3—C10	46.2 (5)
C3—C4—C15—C17	0.8 (6)	N4—Cd1—N3—C10	−61.1 (5)
C3—C2—C16—C17	−1.2 (10)	N2—Cd1—N3—C10	175.3 (6)
N1—C15—C17—C18	1.0 (7)	N1—Cd1—N3—C10	178.4 (4)
C4—C15—C17—C18	179.2 (4)	N5—Cd1—N3—N6	−125.2 (3)
N1—C15—C17—C16	−179.3 (5)	N4—Cd1—N3—N6	127.5 (3)
C4—C15—C17—C16	−1.2 (7)	N2—Cd1—N3—N6	3.8 (3)
C2—C16—C17—C18	−178.9 (6)	N1—Cd1—N3—N6	6.9 (4)
C2—C16—C17—C15	1.5 (9)	S1—C12—N4—Cd1	−177 (100)
C15—C17—C18—C19	0.4 (8)	N5—Cd1—N4—C12	−114.8 (14)
C16—C17—C18—C19	−179.1 (5)	N2—Cd1—N4—C12	61.7 (15)
C17—C18—C19—C14	−1.3 (9)	N3—Cd1—N4—C12	−8.2 (14)
N1—C14—C19—C18	0.9 (9)	N1—Cd1—N4—C12	137.4 (14)
C19—C14—N1—C15	0.6 (7)	S2—C13—N5—Cd1	−84 (11)
C19—C14—N1—Cd1	180.0 (4)	N4—Cd1—N5—C13	61 (3)
C17—C15—N1—C14	−1.5 (6)	N2—Cd1—N5—C13	−115 (3)
C4—C15—N1—C14	−179.7 (4)	N3—Cd1—N5—C13	−42 (3)
C17—C15—N1—Cd1	179.0 (3)	N1—Cd1—N5—C13	167 (3)
C4—C15—N1—Cd1	0.9 (5)	C10—N3—N6—C7	−0.8 (5)
N5—Cd1—N1—C14	−49.9 (4)	Cd1—N3—N6—C7	173.1 (3)
N4—Cd1—N1—C14	58.3 (4)	C10—N3—N6—C6	179.9 (4)
N2—Cd1—N1—C14	−178.9 (4)	Cd1—N3—N6—C6	−6.1 (5)
N3—Cd1—N1—C14	178.0 (3)	C9—C7—N6—N3	0.0 (5)
N5—Cd1—N1—C15	129.5 (3)	C8—C7—N6—N3	−180.0 (5)
N4—Cd1—N1—C15	−122.3 (3)	C9—C7—N6—C6	179.1 (5)
N2—Cd1—N1—C15	0.5 (3)	C8—C7—N6—C6	−0.9 (9)
N3—Cd1—N1—C15	−2.5 (4)	N2—C6—N6—N3	4.9 (6)
N6—C6—N2—C4	−178.6 (4)	C5—C6—N6—N3	−172.8 (5)
C5—C6—N2—C4	−0.8 (7)	N2—C6—N6—C7	−174.1 (5)
N6—C6—N2—Cd1	−1.4 (6)	C5—C6—N6—C7	8.1 (9)

Experimental details

Crystal data
Chemical formula	[Cd(NCS)₂(C₁₇H₁₄N₄)]
M_r	502.88
Crystal system, space group	Monoclinic, P2₁
Temperature (K)	298
a, b, c (Å)	7.7324 (15), 14.811 (3), 8.7150 (17)
β (°)	104.006 (2)
V (Å³)	968.4 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.36
Crystal size (mm)	0.25 × 0.16 × 0.10

Data collection
Diffractometer	Bruker SMART APEX CCD
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.727, 0.876
No. of measured, independent and observed [I > 2σ(I)] reflections	5622, 3971, 3695
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.639

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.037, 0.082, 1.03
No. of reflections	3971
No. of parameters	255
No. of restraints	1
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.90, −0.38
Absolute structure	Flack (1983), 1803 Friedel pairs
Absolute structure parameter	0.03 (3)

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top

Cd1—N5	2.148 (4)	Cd1—N3	2.310 (4)
Cd1—N4	2.174 (5)	Cd1—N1	2.350 (4)
Cd1—N2	2.286 (4)

N5—Cd1—N4	104.40 (19)	N2—Cd1—N3	68.42 (14)
N5—Cd1—N2	130.96 (16)	N5—Cd1—N1	103.92 (15)
N4—Cd1—N2	124.53 (18)	N4—Cd1—N1	101.66 (18)
N5—Cd1—N3	103.47 (16)	N2—Cd1—N1	71.66 (14)
N4—Cd1—N3	99.06 (19)	N3—Cd1—N1	140.03 (13)

Acknowledgements

This project was supported by the National Natural Science Foundation of China (No. 20971080).

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Flack, H. D. (1983). Acta Cryst. A39, 876–881. CrossRef CAS Web of Science IUCr Journals Google Scholar
Liu, Q. S., Liu, L. D. & Shi, J. M. (2008). Acta Cryst. C64, m58–m60. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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