2,2′-Bipyrimidine-1,1′-diium bis­(tri­iodide)–2,2′-bipyrimidine–water (1/2/2)

Ha, K.

doi:10.1107/S1600536811034982

Volume 67
Part 10
Page o2558
October 2011

Received 16 August 2011
Accepted 26 August 2011
Online 3 September 2011

Key indicators
Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.015 Å
R = 0.053
wR = 0.132
Data-to-parameter ratio = 17.4
Details

2,2'-Bipyrimidine-1,1'-diium bis(triiodide)-2,2'-bipyrimidine-water (1/2/2)

Kwang Ha ^a ^*

^aSchool of Applied Chemical Engineering, The Research Institute of Catalysis, Chonnam National University, Gwangju 500-757, Republic of Korea
Correspondence e-mail: hakwang@chonnam.ac.kr

In the crystal of the title compound, C₈H₈N₄²⁺·2I₃^-·2C₈H₆N₄·2H₂O, inversion centres are located at the centroids of the central C-C bonds of the cation and the bpym molecules, as well as at the central I atoms of both anions. Intermolecular O-HN and N-HO hydrogen bonds are observed in the crystal structure.

Related literature

For related structures, see: Fialho De Assis et al. (1996); Kochel (2005). For the synthesis and crystal structure of [Mn(C₈H₆N₄)₃](I₃)₂·CH₃NO₂, see: Ha (2011).

Experimental

Crystal data

C₈H₈N₄²⁺·2I₃^-·2C₈H₆N₄·2H₂O
M_r = 1273.95
Triclinic, $[P \overline 1]$
a = 8.964 (2) Å
b = 9.013 (2) Å
c = 12.112 (3) Å
= 77.265 (5)°
= 76.881 (5)°
= 76.287 (4)°
V = 911.3 (4) Å³
Z = 1
Mo K radiation
= 5.15 mm^-1
T = 200 K
0.35 × 0.21 × 0.16 mm

Data collection

Bruker SMART 1000 CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2000) T_min = 0.769, T_max = 1.000
5688 measured reflections
3505 independent reflections
2993 reflections with I > 2(I)
R_int = 0.018

Refinement

R[F² > 2(F²)] = 0.053
wR(F²) = 0.132
S = 1.31
3505 reflections
202 parameters
H-atom parameters constrained
_max = 1.29 e Å^-3
_min = -1.67 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1AN3ⁱ	0.84	1.88	2.721 (11)	178
O1-H1BN2ⁱⁱ	0.84	2.09	2.837 (10)	149
N1-H1NO1ⁱⁱⁱ	0.88	2.59	3.450 (11)	166
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y, -z+1; (iii) x, y, z-1.

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IM2310 ).

Acknowledgements

This work was supported by the Priority Research Centers Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (2010-0029626).

References

Bruker (2000). SADABS, SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
Fialho De Assis, E., Howie, R. A. & Wardell, J. L. (1996). Acta Cryst. C52, 955-957.
Ha, K. (2011). Z. Kristallogr. New Cryst. Struct. 226, 365-367.
Kochel, A. (2005). Acta Cryst. E61, m759-m760.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.

organic compounds