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Volume 69 
Part 4 
Pages m205-m206  
April 2013  

Received 2 March 2013
Accepted 6 March 2013
Online 13 March 2013

Key indicators
Single-crystal X-ray study
T = 292 K
Mean [sigma](C-C) = 0.004 Å
R = 0.030
wR = 0.055
Data-to-parameter ratio = 17.1
Details
Open access

cis-Chlorido(methylamine)bis(propane-1,3-diamine)cobalt(III) dichloride monohydrate

aCentre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600 025, India, and bDepartment of Chemistry, Pondicherry University, Pondicherry 605 014, India
Correspondence e-mail: mnpsy2004@yahoo.com

In the title compound, [CoCl(CH5N)(C3H10N2)2]Cl2·H2O, the CoIII ion has an octahedral coordination environment and is surrounded by four N atoms of two propane-1,3-diamine ligands in the equatorial plane, with another N atom of the methylamine ligand and a Cl atom occupying the axial positions. The crystal packing is stabilized by intermolecular N-H...O, N-H...Cl, and O-H...Cl interactions, generating a three-dimensional network.

Related literature

For the linear solvation energy relationship (LSER) method, see: Anbalagan (2011[Anbalagan, K. (2011). J. Phys. Chem. C115, 3821-3832.]); Anbalagan et al. (2003[Anbalagan, K., Geethalakshmi, T. & Poonkodi, S. P. R. (2003). J. Phys. Chem. A, 107, 1918-1927.], 2011[Anbalagan, K., Maharaja Mahalakshmi, C. & Ganeshraja, A. S. (2011). J. Mol. Struct. 1005, 45-52.]). For the biological properties of cobalt(III) complexes, see: Chang et al. (2010[Chang, E. L., Simmers, C. & Andrew Knight, D. (2010). Pharmaceuticals, 3, 1711-1728.]). For related structures, see: Anbalagan et al. (2009[Anbalagan, K., Tamilselvan, M., Nirmala, S. & Sudha, L. (2009). Acta Cryst. E65, m836-m837.]); Lee et al. (2007[Lee, D. N., Lee, E. Y., Kim, C., Kim, S.-J. & Kim, Y. (2007). Acta Cryst. E63, m1949-m1950.]); Ramesh et al. (2008[Ramesh, P., SubbiahPandi, A., Jothi, P., Revathi, C. & Dayalan, A. (2008). Acta Cryst. E64, m300-m301.]); Ravichandran et al. (2009[Ravichandran, K., Ramesh, P., Tamilselvan, M., Anbalagan, K. & Ponnuswamy, M. N. (2009). Acta Cryst. E65, m1174-m1175.]). For the preparation of (1,3-diaminopropane)cobalt(III), see: Bailar & Work (1946[Bailar, J. C. & Work, J. B. (1946). J. Am. Chem. Soc. 68, 232-235.]).

[Scheme 1]

Experimental

Crystal data
  • [CoCl(CH5N)(C3H10N2)2]Cl2·H2O

  • Mr = 362.62

  • Triclinic, [P \overline 1]

  • a = 7.4752 (6) Å

  • b = 7.9065 (6) Å

  • c = 14.4663 (13) Å

  • [alpha] = 76.022 (6)°

  • [beta] = 76.907 (7)°

  • [gamma] = 73.779 (4)°

  • V = 784.96 (11) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.60 mm-1

  • T = 292 K

  • 0.35 × 0.35 × 0.35 mm

Data collection
  • Oxford Diffraction Xcalibur Eos diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.798, Tmax = 1.000

  • 5020 measured reflections

  • 2764 independent reflections

  • 2071 reflections with I > 2[sigma](I)

  • Rint = 0.027

Refinement
  • R[F2 > 2[sigma](F2)] = 0.030

  • wR(F2) = 0.055

  • S = 0.92

  • 2764 reflections

  • 162 parameters

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

  • [Delta][rho]max = 0.32 e Å-3

  • [Delta][rho]min = -0.28 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1C...O1 0.90 2.12 2.960 (3) 155
N1-H1D...Cl2 0.90 2.43 3.317 (2) 170
N2-H2C...Cl3i 0.90 2.57 3.462 (2) 172
N2-H2D...Cl3 0.90 2.44 3.3196 (19) 164
N3-H3C...O1 0.90 2.04 2.880 (3) 155
N3-H3D...Cl3 0.90 2.50 3.3041 (18) 149
N4-H4C...Cl3ii 0.90 2.65 3.486 (2) 155
N4-H4D...Cl2 0.90 2.45 3.348 (2) 177
N5-H5C...Cl3i 0.90 2.49 3.359 (2) 162
N5-H5D...Cl3ii 0.90 2.37 3.2649 (19) 172
O1-H1E...Cl2iii 0.82 (4) 2.29 (4) 3.093 (3) 168 (4)
O1-H1F...Cl2iv 0.87 (4) 2.25 (4) 3.112 (3) 174 (3)
Symmetry codes: (i) -x+1, -y, -z+1; (ii) x+1, y, z; (iii) -x+1, -y, -z+2; (iv) x-1, y, z.

Data collection: CrysAlis CCD (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]); cell refinement: CrysAlis RED (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]); data reduction: CrysAlis RED; 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.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: PLATON.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT6894 ).


Acknowledgements

KA is thankful to the CSIR, New Delhi (Lr. No. 01 (2570)/12/EMR-II/3.4.2012) for financial support through a major research project. The authors are thankful to Department of Chemistry, Pondicherry University, for the single-crystal XRD instrumentation facility.

References

Anbalagan, K. (2011). J. Phys. Chem. C115, 3821-3832.
Anbalagan, K., Geethalakshmi, T. & Poonkodi, S. P. R. (2003). J. Phys. Chem. A, 107, 1918-1927.  [ISI] [CrossRef] [ChemPort]
Anbalagan, K., Maharaja Mahalakshmi, C. & Ganeshraja, A. S. (2011). J. Mol. Struct. 1005, 45-52.  [ISI] [CSD] [CrossRef] [ChemPort]
Anbalagan, K., Tamilselvan, M., Nirmala, S. & Sudha, L. (2009). Acta Cryst. E65, m836-m837.  [CSD] [CrossRef] [ChemPort] [details]
Bailar, J. C. & Work, J. B. (1946). J. Am. Chem. Soc. 68, 232-235.  [CrossRef] [ChemPort] [ISI]
Chang, E. L., Simmers, C. & Andrew Knight, D. (2010). Pharmaceuticals, 3, 1711-1728.  [CrossRef] [ChemPort]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Lee, D. N., Lee, E. Y., Kim, C., Kim, S.-J. & Kim, Y. (2007). Acta Cryst. E63, m1949-m1950.  [CSD] [CrossRef] [details]
Oxford Diffraction (2009). CrysAlis CCD, CrysAlis RED and CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.
Ramesh, P., SubbiahPandi, A., Jothi, P., Revathi, C. & Dayalan, A. (2008). Acta Cryst. E64, m300-m301.  [CSD] [CrossRef] [ChemPort] [details]
Ravichandran, K., Ramesh, P., Tamilselvan, M., Anbalagan, K. & Ponnuswamy, M. N. (2009). Acta Cryst. E65, m1174-m1175.  [CSD] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2013). E69, m205-m206   [ doi:10.1107/S1600536813006442 ]

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