catena-Poly[[bis­[1-(2-hydroxy­ethyl)-1H-tetra­zole-κN4]copper(II)]-di-μ-chlorido]: a powder study

Ivashkevich, L.S.; Lyakhov, A.S.; Serebryanskaya, T.V.; Gaponik, P.N.

doi:10.1107/S1600536808022137

Volume 64
Part 8
Pages m1044-m1045
August 2008

Received 20 June 2008
Accepted 15 July 2008
Online 19 July 2008

Key indicators
Powder X-ray study
T = 295 K
Mean (Cu-N) = 0.010 Å
Disorder in main residue
R = 0.042
wR = 0.067
Data-to-parameter ratio = 16.4
Details

catena-Poly[[bis[1-(2-hydroxyethyl)-1H-tetrazole-N⁴]copper(II)]-di--chlorido]: a powder study

Ludmila S. Ivashkevich,^a ^* Alexander S. Lyakhov,^a Tatiyana V. Serebryanskaya ^a and Pavel N. Gaponik ^a

^aResearch Institute for Physico-Chemical Problems, Belarusian State University, Leningradskaya Str. 14, Minsk 220030, Belarus
Correspondence e-mail: iva@bsu.by

The crystal structure of the title polymeric complex, [CuCl₂(C₃H₆N₄O)₂]_n, was obtained by the Rietveld refinement from laboratory X-ray powder diffraction data collected at room temperature. The unique Cu^II ion lies on an inversion center and is in a slightly distorted octahedral coordination environment. In the hydroxyethyl group, all H atoms, the O atom and its attached C atom are disordered over two positions; the site occupancy factors are ca 0.6 and 0.4. The OH group is involved in an intramolecular O-HN hydrogen bond.

Related literature

For related literature, see: Ivashkevich et al. (2001); Ivashkevich, Lyakhov et al. (2005); Ivashkevich, Voitekhovich & Lyakhov (2005); Stassen et al. (2002); Werner et al. (1985); Allen (2002); Virovets et al. (1995, 1996).

Experimental

Crystal data

[CuCl₂(C₃H₆N₄O)₂]
M_r = 362.69
Monoclinic, P 2₁ /c
a = 13.3349 (11) Å
b = 6.7406 (6) Å
c = 7.3419 (5) Å
= 105.450 (8)°
V = 636.08 (9) Å³
Z = 2
Cu K radiation
T = 295 (2) K
Specimen shape: flat sheet
30 × 30 × 1 mm
Specimen prepared at 100 kPa
Specimen prepared at 295(2) K
Particle morphology: plate, green

Data collection

HZG-4A (Carl Zeiss, Jena) diffractometer
Specimen mounting: packed powder pellet
Specimen mounted in reflection mode
Scan method: step
2_min = 5.0, 2_max = 100.0°
Increment in 2 = 0.02°

Refinement

R_p = 0.042
R_wp = 0.067
R_exp = 0.086
R_B = 0.029
S = 0.78
Wavelength of incident radiation: 1.5418 Å
Excluded region(s): none
Profile function: pseudo-Voigt
785 reflections
48 parameters
21 restraints
H-atom parameters constrained
Preferred orientation correction: Marsh-Dollase function (Marsh, 1932; Dollase, 1986)

Table 1
Selected geometric parameters (Å, °)

Cu-Cl	2.234 (7)
Cu-N4	1.979 (10)
Cu-Clⁱ	3.008 (7)
Cu-Cuⁱⁱ	4.9835 (4)

Cl-Cu-N4	89.8 (7)
Cl-Cu-Clⁱ	90.8 (2)
Cl-Cu-Clⁱⁱⁱ	180
Cl-Cu-N4ⁱⁱⁱ	90.2 (7)
Cl-Cu-Cl^iv	89.2 (2)
Clⁱ-Cu-N4	92.6 (5)
N4-Cu-N4ⁱⁱⁱ	180
Cl^iv-Cu-N4	87.4 (5)
Cu-Cl-Cuⁱⁱ	143.5 (2)
Symmetry codes: (i) $[-x, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (ii) $[-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iii) -x, -y, -z+1; (iv) $[x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1N2	0.82	2.35	3.08 (3)	149
O2-H2N2	0.82	2.46	3.02 (3)	126
C5-H5Clⁱⁱ	0.93	2.72	3.34 (2)	126
Symmetry code: (ii) $[-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Data collection: local program; cell refinement: FULLPROF (Rodríguez-Carvajal, 2001); data reduction: local program; program(s) used to refine structure: FULLPROF and SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: FULLPROF and PLATON.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH2648 ).

References

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Ivashkevich, D. O., Voitekhovich, S. V. & Lyakhov, A. S. (2005). XXII International Chugaev Conference on Coordination Chemistry, Kishinev, 2005. Book of Abstracts, p. 371.
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