Di-μ-thio­semicarbazide-κ4S:S-bis­[bis­(thio­semicarbazide-κS)copper(I)] diiodide

Jia, L.; Ma, S.-X.; Li, D.-C.

doi:10.1107/S1600536808014001

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 6| June 2008| Page m820

doi:10.1107/S1600536808014001

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Di-μ-thiosemicarbazide-κ⁴S:S-bis[bis(thiosemicarbazide-κS)copper(I)] diiodide

Li Jia,^a Shou-Xin Ma ^b and Da-Cheng Li ^c ^*

^aLiaocheng Vocational and Technical College, Liaocheng, Shandong 252000, People's Republic of China, ^bShandong Vocational Animal Science and Veterinary College, Weifang, Shandong 261000, People's Republic of China, and ^cSchool of Chemistry and Chemical Engineering, Liaocheng University, Shandong 252059, People's Republic of China
^*Correspondence e-mail: lidacheng62@lcu.edu.cn

(Received 9 April 2008; accepted 10 May 2008; online 17 May 2008)

The title compound, [Cu₂{SC(NH₂)NHNH₂}₆]I₂, was obtained by the reaction of CuI and thiosemicarbazide (TSCZ) in acetonitrile. Each Cu^I ion is coordinated by four S atoms of the TSCZ ligands, forming a tetrahedral geometry. Centrosymmetric dimers are formed by two coordination tetrahedra sharing a common edge, with a Cu⋯Cu distance of 2.8236 (14) Å. The I⁻ ion does not have any direct interaction with the metal. The crystal structure is stabilized by weak N—H⋯N, N—H⋯S and N—H⋯I hydrogen bonds, forming a three-dimensional network structure.

Related literature

For similar structures, see: Chattopadhyay et al. (1991 ); Burrows et al. (2004 ); Tong et al. (2000 ).

Experimental

Crystal data

[Cu₂(CH₅N₃S)₆]I₂
M_r = 927.72
Monoclinic, C 2/c
a = 16.437 (4) Å
b = 8.4174 (15) Å
c = 22.546 (4) Å
β = 105.385 (5)°
V = 3007.6 (10) Å³
Z = 4
Mo Kα radiation
μ = 3.92 mm⁻¹
T = 273 (2) K
0.45 × 0.37 × 0.23 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.272, T_max = 0.466 (expected range = 0.237–0.406)
7573 measured reflections
2636 independent reflections
2135 reflections with I > 2σ(I)
R_int = 0.040

Refinement

R[F² > 2σ(F²)] = 0.037
wR(F²) = 0.106
S = 1.01
2636 reflections
154 parameters
H-atom parameters constrained
Δρ_max = 0.87 e Å⁻³
Δρ_min = −0.99 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1A⋯N9ⁱ	0.86	2.44	3.219 (6)	152
N1—H1B⋯S2	0.86	2.73	3.426 (5)	140
N2—H2⋯I1ⁱⁱ	0.86	2.80	3.526 (5)	143
N3—H3B⋯S3ⁱⁱⁱ	0.86	2.95	3.692 (5)	145
N4—H4A⋯S2^iv	0.86	2.72	3.446 (4)	142
N4—H4B⋯N6^v	0.86	2.38	3.225 (6)	167
N5—H5⋯S1	0.86	2.79	3.424 (4)	132
N6—H6A⋯N4^iv	0.86	2.52	3.225 (6)	139
N7—H7B⋯I1^vi	0.86	3.15	3.620 (4)	117
N8—H8⋯S1^vii	0.86	2.68	3.499 (4)	161
N9—H9B⋯I1^viii	0.86	2.98	3.608 (5)	132
Symmetry codes: (i) $[x+{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (ii) -x+1, -y+1, -z+1; (iii) -x+1, -y, -z+1; (iv) $[-x+{\script{3\over 2}}, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (v) $[-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (vi) $[x-{\script{1\over 2}}, y-{\script{1\over 2}}, z]$ ; (vii) x, y-1, z; (viii) $[x-{\script{1\over 2}}, y-{\script{3\over 2}}, z]$ .

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

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808014001/cf2195sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808014001/cf2195Isup2.hkl

checkCIF report

Comment top

In previous papers, thiosemicarbazide (TSCZ) has two coordination types; one is as a monodentate S-donor (Chattopadhyay et al., 1991; Tong et al., 2000), the other is as an S,N-chelating agent (Burrows et al., 2004). We report the synthesis and the structure of a TSCZ complex of cuprous iodide, (I), in which TSCZ acts as a monodentate S-donor. As shown in Fig. 1, each Cu^I atom is in a tetrahedral coordination environment. It is coordinated by two bridging TSCZ ligands and two terminal TSCZ ligands. The Cu—S distances are 2.3118 (14), 2.3192 (13), 2.4098 (13) and 2.4136 (14) Å, which are longer than 2.2266 (1) Å for [Cu(SC(NH₂)NHNH₂)Cl₂] (Chattopadhyay et al., 1991). The bond lengths for S=C are 1.730 (5), 1.726 (4) and 1.702 (5) Å; the corresponding bond length in [Cu(SC(NH₂)NHNH₂)Cl₂] is 1.717 (4)Å (Chattopadhyay et al., 1991).

In the crystal structure, hydrogen bonds are involved. Intramolecular N—H···S interactions appear to influence the conformation of the dimer, while intermolecular N—H···N, N—H···S and N—H···I interactions link the dimers and anions into a three-dimensional network structure (Fig. 2).

Related literature top

For similar structures, see: Chattopadhyay et al. (1991); Burrows et al. (2004); Tong et al. (2000).

Experimental top

CuI (0.19 g 1 mmol) and thiosemicarbazide (0.18 g, 2 mmol) were refluxed in 10 ml acetonitrile for 24 h, and a colorless solution formed. After filtration, the solution was allowed to evaporate slowly, and crystals suitable for X-ray diffraction were obtained after several days.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); 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: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of (I), with atom labels and 40% probability displacement ellipsoids for non-H atoms. [Symmetry code for unlabeled atoms: 1 - x, y, 3/2 - z.]
	Fig. 2. Three-dimensional network structure of the title complex.

Di-µ-thiosemicarbazide-κ⁴S:S-bis[bis(thiosemicarbazide-κS)copper(I)] diiodide top

Crystal data top

[Cu₂(CH₅N₃S)₆]I₂	F(000) = 1808
M_r = 927.72	D_x = 2.049 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.437 (4) Å	Cell parameters from 4159 reflections
b = 8.4174 (15) Å	θ = 2.6–27.8°
c = 22.546 (4) Å	µ = 3.92 mm⁻¹
β = 105.385 (5)°	T = 273 K
V = 3007.6 (10) Å³	Block, colorless
Z = 4	0.45 × 0.37 × 0.23 mm

Data collection top

Bruker SMART CCD diffractometer	2636 independent reflections
Radiation source: fine-focus sealed tube	2135 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.040
ϕ and ω scans	θ_max = 25.0°, θ_min = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −19→19
T_min = 0.272, T_max = 0.466	k = −10→9
7573 measured reflections	l = −26→14

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) = 0.106	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.059P)² + 7.7455P] where P = (F_o² + 2F_c²)/3
2636 reflections	(Δ/σ)_max < 0.001
154 parameters	Δρ_max = 0.87 e Å⁻³
0 restraints	Δρ_min = −0.99 e Å⁻³

Crystal data top

[Cu₂(CH₅N₃S)₆]I₂	V = 3007.6 (10) Å³
M_r = 927.72	Z = 4
Monoclinic, C2/c	Mo Kα radiation
a = 16.437 (4) Å	µ = 3.92 mm⁻¹
b = 8.4174 (15) Å	T = 273 K
c = 22.546 (4) Å	0.45 × 0.37 × 0.23 mm
β = 105.385 (5)°

Data collection top

Bruker SMART CCD diffractometer	2636 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	2135 reflections with I > 2σ(I)
T_min = 0.272, T_max = 0.466	R_int = 0.040
7573 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.037	0 restraints
wR(F²) = 0.106	H-atom parameters constrained
S = 1.01	Δρ_max = 0.87 e Å⁻³
2636 reflections	Δρ_min = −0.99 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
Cu1	0.46872 (4)	−0.07773 (6)	0.68532 (3)	0.04027 (19)
I1	0.65686 (2)	0.58550 (4)	0.582631 (19)	0.05668 (17)
N1	0.5760 (3)	0.0278 (5)	0.5883 (2)	0.0488 (11)
H1A	0.6145	0.0354	0.5689	0.059*
H1B	0.5809	−0.0413	0.6171	0.059*
N2	0.5046 (3)	0.2253 (5)	0.5297 (2)	0.0543 (12)
H2	0.4618	0.2879	0.5195	0.065*
N3	0.5685 (3)	0.2350 (6)	0.4990 (2)	0.0617 (13)
H3A	0.6114	0.1726	0.5091	0.074*
H3B	0.5647	0.3034	0.4700	0.074*
N4	0.7280 (3)	0.1713 (5)	0.7543 (3)	0.0783 (19)
H4A	0.7449	0.2677	0.7531	0.094*
H4B	0.7643	0.0957	0.7643	0.094*
N5	0.5934 (2)	0.2573 (4)	0.7257 (2)	0.0407 (9)
H5	0.5402	0.2375	0.7164	0.049*
N6	0.6214 (3)	0.4144 (4)	0.7244 (2)	0.0467 (11)
H6A	0.6746	0.4347	0.7336	0.056*
H6B	0.5854	0.4904	0.7144	0.056*
N7	0.2933 (3)	−0.2581 (5)	0.5981 (2)	0.0601 (14)
H7A	0.2449	−0.2781	0.5732	0.072*
H7B	0.3049	−0.1636	0.6124	0.072*
N8	0.3286 (3)	−0.5151 (5)	0.5913 (2)	0.0492 (11)
H8	0.3644	−0.5916	0.6010	0.059*
N9	0.2482 (3)	−0.5449 (5)	0.5508 (2)	0.0555 (12)
H9A	0.2120	−0.4692	0.5409	0.067*
H9B	0.2355	−0.6387	0.5362	0.067*
S1	0.42975 (7)	0.11539 (13)	0.61021 (6)	0.0390 (3)
S2	0.61502 (7)	−0.05460 (13)	0.74208 (6)	0.0344 (3)
S3	0.44805 (8)	−0.34566 (13)	0.66223 (6)	0.0423 (3)
C1	0.5100 (3)	0.1217 (5)	0.5738 (2)	0.0361 (10)
C2	0.6478 (3)	0.1399 (5)	0.7409 (2)	0.0347 (10)
C3	0.3498 (3)	−0.3726 (5)	0.6145 (2)	0.0360 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0445 (4)	0.0355 (3)	0.0419 (4)	−0.0033 (2)	0.0134 (3)	0.0014 (3)
I1	0.0626 (3)	0.0556 (3)	0.0537 (3)	0.01216 (16)	0.0185 (2)	0.01200 (17)
N1	0.049 (3)	0.056 (2)	0.047 (3)	0.011 (2)	0.023 (2)	0.011 (2)
N2	0.065 (3)	0.052 (3)	0.049 (3)	0.006 (2)	0.020 (2)	0.017 (2)
N3	0.081 (3)	0.063 (3)	0.051 (3)	0.006 (2)	0.035 (3)	0.013 (2)
N4	0.032 (3)	0.043 (3)	0.143 (6)	−0.0066 (19)	−0.006 (3)	0.028 (3)
N5	0.030 (2)	0.0341 (19)	0.057 (3)	−0.0014 (16)	0.0111 (18)	−0.0001 (19)
N6	0.035 (2)	0.032 (2)	0.069 (3)	−0.0013 (15)	0.006 (2)	0.0072 (19)
N7	0.044 (3)	0.041 (2)	0.084 (4)	0.008 (2)	−0.004 (2)	−0.010 (2)
N8	0.046 (2)	0.035 (2)	0.066 (3)	0.0022 (18)	0.013 (2)	−0.010 (2)
N9	0.046 (3)	0.045 (2)	0.073 (4)	−0.0051 (19)	0.010 (2)	−0.020 (2)
S1	0.0362 (6)	0.0352 (6)	0.0458 (8)	0.0042 (5)	0.0110 (5)	0.0067 (5)
S2	0.0296 (6)	0.0322 (5)	0.0427 (7)	0.0013 (4)	0.0118 (5)	0.0042 (5)
S3	0.0418 (7)	0.0307 (6)	0.0511 (8)	0.0054 (5)	0.0064 (6)	−0.0008 (5)
C1	0.044 (3)	0.028 (2)	0.034 (3)	−0.0051 (19)	0.006 (2)	−0.001 (2)
C2	0.031 (2)	0.038 (2)	0.034 (3)	−0.0014 (19)	0.007 (2)	0.009 (2)
C3	0.040 (3)	0.032 (2)	0.041 (3)	−0.0030 (19)	0.019 (2)	−0.002 (2)

Geometric parameters (Å, º) top

Cu1—S1	2.3118 (14)	N5—N6	1.404 (5)
Cu1—S3	2.3192 (13)	N5—H5	0.860
Cu1—S2ⁱ	2.4098 (13)	N6—H6A	0.860
Cu1—S2	2.4136 (14)	N6—H6B	0.860
Cu1—Cu1ⁱ	2.8236 (14)	N7—C3	1.321 (6)
N1—C1	1.312 (6)	N7—H7A	0.860
N1—H1A	0.860	N7—H7B	0.860
N1—H1B	0.860	N8—C3	1.318 (6)
N2—C1	1.307 (6)	N8—N9	1.415 (6)
N2—N3	1.405 (6)	N8—H8	0.860
N2—H2	0.860	N9—H9A	0.860
N3—H3A	0.860	N9—H9B	0.860
N3—H3B	0.860	S1—C1	1.730 (5)
N4—C2	1.300 (6)	S2—C2	1.726 (4)
N4—H4A	0.860	S2—Cu1ⁱ	2.4098 (13)
N4—H4B	0.860	S3—C3	1.702 (5)
N5—C2	1.315 (6)

S1—Cu1—S3	121.59 (6)	N5—N6—H6B	120.0
S1—Cu1—S2ⁱ	110.09 (5)	H6A—N6—H6B	120.0
S3—Cu1—S2ⁱ	98.91 (5)	C3—N7—H7A	120.0
S1—Cu1—S2	112.03 (5)	C3—N7—H7B	120.0
S3—Cu1—S2	105.28 (5)	H7A—N7—H7B	120.0
S2ⁱ—Cu1—S2	107.55 (4)	C3—N8—N9	121.4 (4)
S1—Cu1—Cu1ⁱ	135.30 (4)	C3—N8—H8	119.3
S3—Cu1—Cu1ⁱ	102.91 (4)	N9—N8—H8	119.3
S2ⁱ—Cu1—Cu1ⁱ	54.23 (4)	N8—N9—H9A	120.0
S2—Cu1—Cu1ⁱ	54.11 (4)	N8—N9—H9B	120.0
C1—N1—H1A	120.0	H9A—N9—H9B	120.0
C1—N1—H1B	120.0	C1—S1—Cu1	105.77 (16)
H1A—N1—H1B	120.0	C2—S2—Cu1ⁱ	108.92 (16)
C1—N2—N3	120.4 (4)	C2—S2—Cu1	109.82 (16)
C1—N2—H2	119.8	Cu1ⁱ—S2—Cu1	71.66 (4)
N3—N2—H2	119.8	C3—S3—Cu1	109.23 (15)
N2—N3—H3A	120.0	N2—C1—N1	118.4 (5)
N2—N3—H3B	120.0	N2—C1—S1	118.4 (4)
H3A—N3—H3B	120.0	N1—C1—S1	123.2 (4)
C2—N4—H4A	120.0	N4—C2—N5	119.0 (4)
C2—N4—H4B	120.0	N4—C2—S2	119.4 (4)
H4A—N4—H4B	120.0	N5—C2—S2	121.6 (3)
C2—N5—N6	120.6 (4)	N8—C3—N7	117.4 (5)
C2—N5—H5	119.7	N8—C3—S3	118.6 (4)
N6—N5—H5	119.7	N7—C3—S3	124.0 (4)
N5—N6—H6A	120.0

Symmetry code: (i) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···N9ⁱⁱ	0.86	2.44	3.219 (6)	152
N1—H1B···S2	0.86	2.73	3.426 (5)	140
N2—H2···I1ⁱⁱⁱ	0.86	2.80	3.526 (5)	143
N3—H3B···S3^iv	0.86	2.95	3.692 (5)	145
N4—H4A···S2^v	0.86	2.72	3.446 (4)	142
N4—H4B···N6^vi	0.86	2.38	3.225 (6)	167
N5—H5···S1	0.86	2.79	3.424 (4)	132
N6—H6A···N4^v	0.86	2.52	3.225 (6)	139
N7—H7B···I1^vii	0.86	3.15	3.620 (4)	117
N8—H8···S1^viii	0.86	2.68	3.499 (4)	161
N9—H9B···I1^ix	0.86	2.98	3.608 (5)	132

Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) −x+1, −y+1, −z+1; (iv) −x+1, −y, −z+1; (v) −x+3/2, y+1/2, −z+3/2; (vi) −x+3/2, y−1/2, −z+3/2; (vii) x−1/2, y−1/2, z; (viii) x, y−1, z; (ix) x−1/2, y−3/2, z.

Experimental details

Crystal data
Chemical formula	[Cu₂(CH₅N₃S)₆]I₂
M_r	927.72
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	273
a, b, c (Å)	16.437 (4), 8.4174 (15), 22.546 (4)
β (°)	105.385 (5)
V (Å³)	3007.6 (10)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	3.92
Crystal size (mm)	0.45 × 0.37 × 0.23

Data collection
Diffractometer	Bruker SMART CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.272, 0.466
No. of measured, independent and observed [I > 2σ(I)] reflections	7573, 2636, 2135
R_int	0.040
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.037, 0.106, 1.01
No. of reflections	2636
No. of parameters	154
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.87, −0.99

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···N9ⁱ	0.86	2.44	3.219 (6)	151.9
N1—H1B···S2	0.86	2.73	3.426 (5)	139.6
N2—H2···I1ⁱⁱ	0.86	2.80	3.526 (5)	142.6
N3—H3B···S3ⁱⁱⁱ	0.86	2.95	3.692 (5)	144.9
N4—H4A···S2^iv	0.86	2.72	3.446 (4)	142.4
N4—H4B···N6^v	0.86	2.38	3.225 (6)	167.0
N5—H5···S1	0.86	2.79	3.424 (4)	131.9
N6—H6A···N4^iv	0.86	2.52	3.225 (6)	139.2
N7—H7B···I1^vi	0.86	3.15	3.620 (4)	117.0
N8—H8···S1^vii	0.86	2.68	3.499 (4)	160.5
N9—H9B···I1^viii	0.86	2.98	3.608 (5)	131.6

Symmetry codes: (i) x+1/2, y+1/2, z; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y, −z+1; (iv) −x+3/2, y+1/2, −z+3/2; (v) −x+3/2, y−1/2, −z+3/2; (vi) x−1/2, y−1/2, z; (vii) x, y−1, z; (viii) x−1/2, y−3/2, z.

Acknowledgements

We acknowledge the Natural Science Foundation of Liaocheng University (X051002) for support.

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