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Volume 69 
Part 5 
Pages m246-m247  
May 2013  

Received 13 February 2013
Accepted 3 April 2013
Online 10 April 2013

Key indicators
Single-crystal X-ray study
T = 90 K
Mean [sigma](C-C) = 0.004 Å
R = 0.027
wR = 0.060
Data-to-parameter ratio = 23.0
Details
Open access

Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-[kappa]N)ethylidene]thiosemicarbazidato-[kappa]2N',S}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-[kappa]S}cadmium(II)

aDepartment of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217-0510, USA, and bDepartment of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA
Correspondence e-mail: ramaiyer.venkatraman@jsums.edu

In the title complex, [Cd(C12H11N4S2)I(C12H12N4S2)], the CdII ion is pentacoordinated by two thiosemicarbazone ligands (one neutral and the other anionic) and one iodide ion in a distorted square pyramidal ([tau] = 0.35) geometry. The central ion is coordinated by the thiazole N atom, the thioureido N and the S atom of the deprotonated thiosemicarbazone ligand. The other ligand is linked with the central ion through the C=S group. The deprotonated ligand intramolecularly hydrogen bonds to the thiazole ring N atom, while the ligand forms an intermolecular hydrogen bond to the thiolate S atom of the second ligand. The deprotonation of the tridentate ligand and its coordination to the CdII ion via the S atom strikingly affects the C-S bond lengths. The C-S bond lengths in the neutral and deprotonated ligands in the metal complex are 1.709 (3) and 1.748 (2) Å, respectively, whereas it is 1.671 (3) Å in the free ligand. In the metal complex, the Cd-S distances are 2.6449 (6) and 2.5510 (6) Å. The Cd-I bond length is 2.7860 (2) Å.

Related literature

For properties of thiosemicarbazones and Cd complexes, see: Casas et al. (2000[Casas, J. S., Garcia-Tasende, M. S. & Sordo, J. (2000). Coord. Chem. Rev. 209, 197-261.]); Milczarska et al. (1998[Milczarska, B., Foks, H., Trapkowski, Z., Milzynska-Kolaczek, A., Janowiec, M., Zwolska, Z. & Andrzejczyk, Z. (1998). Acta Pol. Pharm. Drug Res. 5, 289-295.]); Venkatraman et al. (2009[Venkatraman, R., Ameera, H., Sitole, L., Ellis, E., Fronczek, F. R. & Valente, E. J. (2009). J. Chem. Crystallogr. 30, 711-718.]); Dasary et al. (2011[Dasary, S. S. R., Arumugam, S. R., Yu, H., Venkatraman, R. & Fronczek, F. R. (2011). Acta Cryst. E67, m816-m817.]); Viñuelas-Zahínos et al. (2011[Viñuelas-Zahínos, E., Luna-Giles, F., Torres-García, P. & Fernández-Calderón, M. C. (2011). Eur. J. Med. Chem. 1, 150-159.]); Arumugam et al. (2011[Arumugam, S. R., Dasary, S. S. R., Venkatraman, R., Yu, H. & Fronczek, F. R. (2011). Acta Cryst. E67, m1409-m1410.]). For a description of the geometry of complexes with five-coordinate metal atoms, see: Addison et al. (1984[Addison, A. W., Rao, T. N., Reedijk, J., van Rijn, J. & Verschoor, G. C. (1984). J. Chem. Soc. Dalton Trans. pp. 1349-1356.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C12H11N4S2)I(C12H12N4S2)]

  • Mr = 791.04

  • Triclinic, [P \overline 1]

  • a = 8.6685 (4) Å

  • b = 10.1323 (5) Å

  • c = 16.7220 (8) Å

  • [alpha] = 76.607 (2)°

  • [beta] = 79.481 (2)°

  • [gamma] = 77.910 (2)°

  • V = 1383.15 (11) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.24 mm-1

  • T = 90 K

  • 0.13 × 0.06 × 0.05 mm

Data collection
  • Bruker Kappa APEXII DUO CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2002[Sheldrick, G. M. (2002). SADABS. University of Göttingen, Germany.]) Tmin = 0.760, Tmax = 0.896

  • 14913 measured reflections

  • 8142 independent reflections

  • 6715 reflections with I > 2[sigma](I)

  • Rint = 0.024

Refinement
  • R[F2 > 2[sigma](F2)] = 0.027

  • wR(F2) = 0.060

  • S = 1.02

  • 8142 reflections

  • 354 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.92 e Å-3

  • [Delta][rho]min = -0.60 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N4-H4N...S2i 0.84 (2) 2.74 (2) 3.559 (2) 166 (2)
N7-H7N...N5 0.86 (2) 1.90 (2) 2.651 (3) 144 (3)
Symmetry code: (i) -x, -y+2, -z+1.

Data collection: APEX2 (Bruker, 2005[Bruker (2005). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BV2219 ).


Acknowledgements

The National Science Foundation is acknowledged for a CAREER award (CHE-1056927) to MAH. Purchase of the diffractometer was made possible by grant No. LEQSF (1999-2000)-ENH-TR-13, administered by the Louisiana Board of Regents.

References

Addison, A. W., Rao, T. N., Reedijk, J., van Rijn, J. & Verschoor, G. C. (1984). J. Chem. Soc. Dalton Trans. pp. 1349-1356.  [CrossRef]
Arumugam, S. R., Dasary, S. S. R., Venkatraman, R., Yu, H. & Fronczek, F. R. (2011). Acta Cryst. E67, m1409-m1410.  [CSD] [CrossRef] [ChemPort] [details]
Bruker (2002). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2005). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Casas, J. S., Garcia-Tasende, M. S. & Sordo, J. (2000). Coord. Chem. Rev. 209, 197-261.  [ISI] [CrossRef] [ChemPort]
Dasary, S. S. R., Arumugam, S. R., Yu, H., Venkatraman, R. & Fronczek, F. R. (2011). Acta Cryst. E67, m816-m817.  [CSD] [CrossRef] [ChemPort] [details]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Milczarska, B., Foks, H., Trapkowski, Z., Milzynska-Kolaczek, A., Janowiec, M., Zwolska, Z. & Andrzejczyk, Z. (1998). Acta Pol. Pharm. Drug Res. 5, 289-295.
Sheldrick, G. M. (2002). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Venkatraman, R., Ameera, H., Sitole, L., Ellis, E., Fronczek, F. R. & Valente, E. J. (2009). J. Chem. Crystallogr. 30, 711-718.  [ISI] [CSD] [CrossRef]
Viñuelas-Zahínos, E., Luna-Giles, F., Torres-García, P. & Fernández-Calderón, M. C. (2011). Eur. J. Med. Chem. 1, 150-159.


Acta Cryst (2013). E69, m246-m247   [ doi:10.1107/S160053681300915X ]

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