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Volume 68 
Part 12 
Page m1519  
December 2012  

Received 8 November 2012
Accepted 16 November 2012
Online 24 November 2012

Key indicators
Single-crystal X-ray study
T = 223 K
Mean [sigma](C-C) = 0.006 Å
Disorder in solvent or counterion
R = 0.047
wR = 0.108
Data-to-parameter ratio = 11.1
Details
Open access

Bis(1,10-phenanthroline-[kappa]2N,N')(sulfato-[kappa]2O,O')nickel(II) butane-2,3-diol monosolvate

aDepartment of Applied Chemistry, Nanjing College of Chemical Technology, Nanjing, 210048, People's Republic of China
Correspondence e-mail: zklong76@163.com

In the title compound, [Ni(SO4)(C12H8N2)2]·C4H10O2, the NiII ion is six-coordinated by four N atoms from two chelating 1,10-phenanthroline ligands and two O atoms from an O,O'-bidentate sulfate anion, resulting in a distorted octahedral geometry for the metal ion. The dihedral angle between the two chelating N2C2 groups is 83.82 (12)°. The NiII ion, the S atom and the mid-point of the central C-C bond of the butane-2,3-diol solvent molecule lie on a twofold rotation axis. In the crystal, the complex molecules and solvent molecules are held together by pairs of symmetry-related Odiol-H...Osulfate hydrogen bonds involving the uncoordinating O atoms of the sulfate ions. The solvent molecule is disordered over two sets of sites with site occupancies of 0.450 (9) and 0.550 (9).

Related literature

For the ethane-1,2-diol analog of the title complex, see: Zhong et al. (2009[Zhong, K.-L., Ni, C. & Wang, J.-M. (2009). Acta Cryst. E65, m911.]). For the propane-1,3-diol analog of the title complex, see: Ni et al. (2010[Ni, C., Zhong, K.-L. & Cui, J.-D. (2010). Acta Cryst. E66, m746-m747.]). For an isotypic structure, see: Wang & Zhong (2011[Wang, S.-J. & Zhong, K.-L. (2011). Acta Cryst. E67, m446.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(SO4)(C12H8N2)2]·C4H10O2

  • Mr = 605.29

  • Monoclinic, C 2/c

  • a = 18.147 (4) Å

  • b = 13.051 (3) Å

  • c = 13.259 (3) Å

  • [beta] = 122.43 (3)°

  • V = 2650.5 (14) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.86 mm-1

  • T = 223 K

  • 0.35 × 0.30 × 0.20 mm

Data collection
  • Rigaku Mercury CCD diffractometer

  • Absorption correction: multi-scan (REQAB: Jacobson, 1998[Jacobson, R. (1998). REQAB. Molecular Structure Corporation, The Woodlands, Texas, USA.]) Tmin = 0.736, Tmax = 1.000

  • 6326 measured reflections

  • 2325 independent reflections

  • 1964 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.047

  • wR(F2) = 0.108

  • S = 1.14

  • 2325 reflections

  • 210 parameters

  • 56 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.39 e Å-3

  • [Delta][rho]min = -0.39 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H3A...O2 0.82 1.97 2.729 (7) 154
O3'-H3'A...O2 0.82 2.03 2.769 (8) 150

Data collection: CrystalClear (Rigaku, 2007[Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: XP in SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: MW2096 ).


Acknowledgements

This work was supported by the Scientific Research Foundation of Nanjing College of Chemical Technology (grant No. NHKY-2010-17).

References

Jacobson, R. (1998). REQAB. Molecular Structure Corporation, The Woodlands, Texas, USA.
Ni, C., Zhong, K.-L. & Cui, J.-D. (2010). Acta Cryst. E66, m746-m747.  [CSD] [CrossRef] [details]
Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wang, S.-J. & Zhong, K.-L. (2011). Acta Cryst. E67, m446.  [CSD] [CrossRef] [details]
Zhong, K.-L., Ni, C. & Wang, J.-M. (2009). Acta Cryst. E65, m911.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m1519  [ doi:10.1107/S1600536812047241 ]

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