Chlorido[1H-1,2,4-triazole-5(4H)-thione-κS]bis­(triphenyl­phosphane-κP)copper(I) acetronitrile monosolvate

Wani, K.; Pakawatchai, C.; Saithong, S.

doi:10.1107/S1600536812049537

Volume 69
Part 1
Pages m34-m35
January 2013

Received 30 November 2012
Accepted 3 December 2012
Online 8 December 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R = 0.038
wR = 0.086
Data-to-parameter ratio = 14.7
Details

Chlorido[1H-1,2,4-triazole-5(4H)-thione-S]bis(triphenylphosphane-P)copper(I) acetronitrile monosolvate

Kofsoh Wani,^a Chaveng Pakawatchai ^a and Saowanit Saithong ^a ^*

^aDepartment of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand
Correspondence e-mail: saowanit.sa@psu.ac.th

In the title solvate, [CuCl(C₂H₃N₃S)(C₁₈H₁₅P)₂]·CH₃CN, the Cu^I ion is bonded to two triphenylphosphane ligands, one 1H-1,2,4-triazole-5(4H)-thione ligand via its S atom and one chloride ion in a distorted CuP₂SCl tetrahedron. An intramolecular N-HCl hydrogen bond, which closes an S(6) ring, helps to establish the conformation of the complex. In the crystal, N-HCl hydrogen bonds and C-H [pi] interactions link the components, generating (110) layers.

Related literature

For the properties of mixed-ligand copper(I) complexes, see: Oshio et al. (1996); Henary et al. (1997); Vitale & Ford (2001); Zhang & Chen (2003). For structurally related mixed-ligand complexes of triphenylphosphane and thione ligands, see: Skoulika et al. (1991); Aslanidis et al. (1998); Chen et al. (2001); Li et al. (2004); Lobana et al. (2008); La-o et al. (2009). For complexes of 1,2,4-triazole-2-thione and its derivatives, see: Sen et al. (1996); Zhang et al. (2008).

Experimental

Crystal data

[CuCl(C₂H₃N₃S)(C₁₈H₁₅P)₂]·C₂H₃N
M_r = 765.72
Orthorhombic, P 2₁ 2₁ 2₁
a = 10.2348 (4) Å
b = 16.4046 (7) Å
c = 22.3632 (9) Å
V = 3754.7 (3) Å³
Z = 4
Mo K radiation
= 0.83 mm^-1
T = 293 K
0.27 × 0.18 × 0.09 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2003) T_min = 0.840, T_max = 0.928
30968 measured reflections
6602 independent reflections
6040 reflections with I > 2(I)
R_int = 0.044

Refinement

R[F² > 2(F²)] = 0.038
wR(F²) = 0.086
S = 1.11
6602 reflections
449 parameters
2 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.52 e Å^-3
_min = -0.17 e Å^-3
Absolute structure: Flack (1983), 2890 Friedel pairs
Flack parameter: -0.001 (11)

Table 1
Selected bond lengths (Å)

Cu1-P1	2.2802 (9)
Cu1-P2	2.2824 (9)
Cu1-S1	2.3582 (9)
Cu1-Cl1	2.4035 (9)

Table 2
Hydrogen-bond geometry (Å, °)

Cg7 is the centroid of the C31-C36 ring.

D-HA	D-H	HA	DA	D-HA
N3-H3ACl1	0.84 (2)	2.41 (3)	3.183 (3)	155 (5)
N1-H1ACl1ⁱ	0.84 (2)	2.34 (2)	3.154 (3)	163 (5)
C15-H15Cg7ⁱⁱ	0.93	2.88	3.749 (4)	155
Symmetry codes: (i) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+2]$ ; (ii) $[-x-1, y+{\script{5\over 2}}, -z+{\script{5\over 2}}]$ .

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7008 ).

Acknowledgements

Financial support from the Center of Excellence for Innovation in Chemistry (PERCH-CIC), the Office of the Higher Education Commission, the Ministry of Education and the Graduate School, Prince of Songkla University, are gratefully acknowledged.

References

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