[Journal logo]

Volume 67 
Part 4 
Pages m414-m415  
April 2011  

Received 2 March 2011
Accepted 3 March 2011
Online 9 March 2011

Key indicators
Single-crystal X-ray study
T = 130 K
Mean [sigma](C-C) = 0.005 Å
R = 0.037
wR = 0.080
Data-to-parameter ratio = 14.8
Details
Open access

(Carbonato-[kappa]2O,O')bis(di-2-pyridylamine-[kappa]2N,N')cobalt(III) bromide

aFaculty of Chemistry, Adam Mickiewicz University, 60-780 Poznan, Poland, and bDepartment of Chemistry, Aristotle University of Thessaloniki, Thessaloniki 54124, Greece
Correspondence e-mail: magdan@amu.edu.pl

In the title compound, [Co(CO3)(C10H9N3)2]Br, a distorted octahedral coordination of the CoIII atom is completed by four N atoms of the two chelating di-2-pyridylamine ligands and two O atoms of the chelating carbonate anion. The di-2-pyridylamine ligands are nonplanar and the dihedral angles between the 2-pyridyl groups are 29.11 (9) and 37.15 (12)°. The coordination cation, which has approximate C2 symmetry, is connected to the bromide ion via an N-H...Br- hydrogen bond. The ionic pair thus formed is further assembled into a dimer via N-H...O interactions about an inversion centre. A set of weaker C-H...O and C-H...Br- interactions connect the dimers into a three-dimensional network.

Related literature

For the crystal structure of the isostructural [bis(di-2-pyridylamine-[kappa]2N,N')](carbonato-[kappa]2O,O')cobalt(III) nitrate, see: Castillo et al. (2011[Castillo, O., Luque, A., De la Pinta, N. & Román, P. (2011). Acta Cryst. E67, e15.]). For the crystal structure of the perchlorate salt, see: Williams et al. (1987[Williams, A. F., Bocquet, B. & Bernardinelli, G. (1987). Acta Cryst. C43, 883-885.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(CO3)(C10H9N3)2]Br

  • Mr = 541.25

  • Monoclinic, P 21 /n

  • a = 16.9605 (3) Å

  • b = 7.4322 (1) Å

  • c = 17.2590 (4) Å

  • [beta] = 105.839 (2)°

  • V = 2092.96 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.77 mm-1

  • T = 130 K

  • 0.30 × 0.15 × 0.05 mm

Data collection
  • Oxford Diffraction Xcalibur E diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent Technologies, 2010[Agilent Technologies (2010). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, England.]) Tmin = 0.710, Tmax = 0.874

  • 29846 measured reflections

  • 4277 independent reflections

  • 3386 reflections with I > 2[sigma](I)

  • Rint = 0.064

Refinement
  • R[F2 > 2[sigma](F2)] = 0.037

  • wR(F2) = 0.080

  • S = 1.01

  • 4277 reflections

  • 289 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.79 e Å-3

  • [Delta][rho]min = -0.50 e Å-3

Table 1
Selected bond lengths (Å)

Co1-O2 1.901 (2)
Co1-O1 1.904 (2)
Co1-N9B 1.919 (2)
Co1-N1A 1.923 (2)
Co1-N1B 1.925 (2)
Co1-N9A 1.933 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N7A-H7A...O2i 0.86 2.08 2.876 (3) 154
N7B-H7B...Br1 0.86 2.49 3.327 (2) 164
C10B-H10B...O3ii 0.95 2.34 3.225 (4) 155
C5A-H5A...O1iii 0.95 2.44 3.265 (4) 146
C13A-H13A...O3i 0.95 2.43 3.316 (4) 156
C13B-H13B...Br1 0.95 2.83 3.623 (3) 142
C5B-H5B...Br1iv 0.95 2.86 3.741 (3) 155
C4B-H4B...Br1v 0.95 2.89 3.657 (3) 139
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) x, y-1, z; (iii) [-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iv) [x+{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]; (v) -x+1, -y+2, -z+1.

Data collection: CrysAlis PRO (Agilent Technologies, 2010[Agilent Technologies (2010). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, 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: ORTEP-3 for Windows (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]) and Mercury (Macrae et al., 2006[Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2260 ).


References

Agilent Technologies (2010). CrysAlis PRO. Agilent Technologies, Yarnton, Oxfordshire, England.
Castillo, O., Luque, A., De la Pinta, N. & Román, P. (2011). Acta Cryst. E67, e15.  [CrossRef] [details]
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  [CrossRef] [details]
Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Williams, A. F., Bocquet, B. & Bernardinelli, G. (1987). Acta Cryst. C43, 883-885.  [CrossRef] [details]


Acta Cryst (2011). E67, m414-m415   [ doi:10.1107/S1600536811008051 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.