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Volume 70 
Part 5 
Page m183  
May 2014  

Received 14 March 2014
Accepted 27 March 2014
Online 16 April 2014

Key indicators
Single-crystal X-ray study
T = 123 K
Mean [sigma](C-C) = 0.003 Å
R = 0.046
wR = 0.125
Data-to-parameter ratio = 36.0
Details
Open access

Di­aqua­bis­(nicotinamide-[kappa]N1)bis­(thio­cyanato-[kappa]N)nickel(II)

aDepartment of Chemistry, Motilal Nehru National Institute of Technology, Allahabad 211 004, India, and bDepartment of Chemistry, Howard University, 2400 Sixth Street, N.W. Washington, DC 20059, USA
Correspondence e-mail: deepanjalipandey.1@gmail.com

In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the NiII ion is located on an inversion center and is coordinated in a distorted octa­hedral environment by two N atoms from two nicotinamide ligands and two water mol­ecules in the equatorial plane, and two N atoms from two thio­cyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N-H...S hydrogen bonds between the amino groups and the thio­cyanate anions form an R42(8) motif. The complex mol­ecules are linked by O-H...O, O-H...S, and N-H...S hydrogen bonds into a three-dimensional supra­molecular structure. Weak [pi]-[pi] inter­actions between the pyridine rings is also found [centroid-centroid distance = 3.8578 (14) Å].

Related literature

For background to the applications of transition metal complexes with biochemically active ligands, see: Antolini et al. (1982[Antolini, L., Battaglia, L. P., Corradi, A. B., Marcotrigiano, G., Menabue, L., Pellacani, G. C. & Saladini, M. (1982). Inorg. Chem. 21, 1391-1395.]); Krishnamachari (1974[Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.]). For related structures, see: Hökelek, Dal et al. (2009[Hökelek, T., Dal, H., Tercan, B., Özbek, F. E. & Necefoglu, H. (2009). Acta Cryst. E65, m481-m482.]); Hökelek, Yilmaz et al. (2009[Hökelek, T., Yilmaz, F., Tercan, B., Özbek, F. E. & Necefoglu, H. (2009). Acta Cryst. E65, m768-m769.]); Özbek et al. (2009[Özbek, F. E., Tercan, B., Sahin, E., Necefoglu, H. & Hökelek, T. (2009). Acta Cryst. E65, m341-m342.]); Zhu et al. (2006[Zhu, C.-G., Wang, F.-W. & Wei, Y.-J. (2006). Acta Cryst. E62, m1816-m1817.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(NCS)2(C6H6N2O)2(H2O)2]

  • Mr = 455.16

  • Triclinic, [P \overline 1]

  • a = 7.5574 (15) Å

  • b = 8.2683 (19) Å

  • c = 9.0056 (15) Å

  • [alpha] = 73.010 (18)°

  • [beta] = 69.698 (17)°

  • [gamma] = 66.51 (2)°

  • V = 476.23 (18) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 1.27 mm-1

  • T = 123 K

  • 0.48 × 0.32 × 0.26 mm

Data collection
  • Agilent Xcalibur Ruby CCD diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.690, Tmax = 1.000

  • 8114 measured reflections

  • 4752 independent reflections

  • 3477 reflections with I > 2[sigma](I)

  • Rint = 0.032

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.125

  • S = 1.03

  • 4752 reflections

  • 132 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.50 e Å-3

  • [Delta][rho]min = -0.71 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1W1...S1i 0.79 (3) 2.47 (3) 3.224 (2) 161 (3)
O1W-H1W2...O1ii 0.79 (2) 1.92 (2) 2.686 (2) 164 (3)
N2-H2A...S1iii 0.88 2.67 3.459 (2) 150
N2-H2B...S1iv 0.88 2.62 3.435 (2) 154
Symmetry codes: (i) x+1, y, z; (ii) -x+1, -y+1, -z+1; (iii) x, y-1, z; (iv) -x, -y+1, -z+2.

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: SHELXTL.


Supporting information for this paper is available from the IUCr electronic archives (Reference: HY2643 ).


Acknowledgements

The authors wish to extend their gratitude to Professor P. Chakrabarti, Director, MNNIT, Allahabad, for providing a Institute Research Fellowship to DP.

References

Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Antolini, L., Battaglia, L. P., Corradi, A. B., Marcotrigiano, G., Menabue, L., Pellacani, G. C. & Saladini, M. (1982). Inorg. Chem. 21, 1391-1395.  [CSD] [CrossRef] [ChemPort] [Web of Science]
Hökelek, T., Dal, H., Tercan, B., Özbek, F. E. & Necefoglu, H. (2009). Acta Cryst. E65, m481-m482.  [CSD] [CrossRef] [IUCr Journals]
Hökelek, T., Yilmaz, F., Tercan, B., Özbek, F. E. & Necefoglu, H. (2009). Acta Cryst. E65, m768-m769.  [CSD] [CrossRef] [IUCr Journals]
Krishnamachari, K. A. V. R. (1974). Am. J. Clin. Nutr. 27, 108-111.  [ChemPort] [PubMed]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Özbek, F. E., Tercan, B., Sahin, E., Necefoglu, H. & Hökelek, T. (2009). Acta Cryst. E65, m341-m342.  [CSD] [CrossRef] [IUCr Journals]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Zhu, C.-G., Wang, F.-W. & Wei, Y.-J. (2006). Acta Cryst. E62, m1816-m1817.  [CSD] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2014). E70, m183  [ doi:10.1107/S1600536814006771 ]

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