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Volume 68 
Part 11 
Pages m1388-m1389  
November 2012  

Received 10 October 2012
Accepted 15 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 180 K
Mean [sigma](C-C) = 0.004 Å
R = 0.015
wR = 0.038
Data-to-parameter ratio = 20.5
Details
Open access

4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate

aUnité de Recherche de Chimie de l'Environnement et Moléculaire Structurale, Faculté des Sciences Exactes, Département de Chimie, Université Mentouri de Constantine, 25000 Constantine, Algeria, and bLaboratoire de Chimie de Coordination, UPR-CNRS 8241, 205 route de Narbonne, 31077 Toulouse Cedex 4, France
Correspondence e-mail: b_meriem80@yahoo.fr

In the title compound, (C7H11N2)[Er(H2O)8]Cl4·H2O, the asymmetric unit consists of one 4-(dimethylamino)pyridinium and one octaaquaerbium cation balanced by four Cl- anions, and one water molecule. The 4-(dimethylamino)pyridinium cation is protonated at the pyridine N atom. The dimethylamino group (C/N/C) lies close to the plane of the pyridinium ring, making a dihedral angle of 4.5 (3)°. In the crystal, the [Er(H2O)8]3+ cations are linked via O-H...O and O-H...Cl hydrogen bonds, forming two-dimensional networks propagating in the ab plane. These networks are linked via O-H...O and O-H...Cl hydrogen bonds, forming a three-dimensional network. The 4-(dimethylamino)pyridinium cations are located in the cavities and are linked to the framework via N-H...Cl, C-H...O and C-H...Cl hydrogen bonds.

Related literature

For similar structures in this series involving 4-(dimethylamino)pyridinium, see: Benslimane et al. (2012a[Benslimane, M., Merazig, H., Daran, J.-C. & Zeghouan, O. (2012a). Acta Cryst. E68, m1321-m1322.],b[Benslimane, M., Merazig, H., Daran, J.-C. & Zeghouan, O. (2012b). Acta Cryst. E68, m1342-m1343.]). For details of the Cambridge Structural Database, see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]). For hydrogen-bond motifs see: Bernstein et al. (1995[Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.]).

[Scheme 1]

Experimental

Crystal data
  • (C7H11N2)[Er(H2O)8]Cl4·H2O

  • Mr = 594.38

  • Triclinic, [P \overline 1]

  • a = 7.8775 (3) Å

  • b = 9.3601 (4) Å

  • c = 15.2593 (6) Å

  • [alpha] = 105.831 (3)°

  • [beta] = 101.498 (3)°

  • [gamma] = 90.919 (3)°

  • V = 1057.77 (8) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 4.51 mm-1

  • T = 180 K

  • 0.35 × 0.17 × 0.09 mm

Data collection
  • Agilent Xcalibur Sapphire1 diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.]) Tmin = 0.415, Tmax = 0.666

  • 21843 measured reflections

  • 4315 independent reflections

  • 4110 reflections with I > 2[sigma](I)

  • Rint = 0.031

Refinement
  • R[F2 > 2[sigma](F2)] = 0.015

  • wR(F2) = 0.038

  • S = 1.12

  • 4315 reflections

  • 210 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.38 e Å-3

  • [Delta][rho]min = -0.84 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1...Cl1 0.86 2.53 3.229 (2) 139
O1W-H1W...Cl3i 0.85 2.44 3.2686 (18) 165
O1W-H2W...Cl3ii 0.85 2.25 3.0874 (18) 171
O1-H11...Cl4iii 0.85 2.29 3.1036 (18) 160
O1-H12...Cl1 0.85 2.24 3.0863 (17) 172
O2-H21...Cl1 0.85 2.25 3.0708 (17) 164
O2-H22...Cl2 0.84 2.31 3.1372 (17) 167
O3-H31...O1W 0.85 1.82 2.671 (2) 177
O3-H32...Cl3 0.84 2.37 3.1826 (17) 162
O4-H41...Cl4 0.85 2.25 3.0925 (17) 169
O4-H42...Cl2 0.85 2.23 3.0685 (16) 168
O5-H51...Cl4 0.85 2.33 3.1469 (18) 160
O5-H52...Cl2iv 0.85 2.27 3.0819 (18) 161
O6-H61...Cl4v 0.85 2.27 3.1164 (17) 171
O6-H62...Cl1vi 0.85 2.25 3.0858 (17) 169
O7-H71...Cl3 0.84 2.19 3.0304 (18) 173
O7-H72...Cl1iv 0.85 2.30 3.1132 (18) 159
O8-H81...Cl4vii 0.85 2.29 3.1377 (17) 173
O8-H82...Cl2vii 0.85 2.31 3.1464 (17) 166
C2-H2...Cl3viii 0.93 2.77 3.683 (3) 169
C3-H3...O1Wiii 0.93 2.51 3.332 (3) 148
C6-H6B...O4ii 0.96 2.47 3.379 (3) 158
Symmetry codes: (i) x-1, y, z; (ii) -x+2, -y+1, -z+1; (iii) x, y-1, z; (iv) x+1, y, z; (v) -x+2, -y+1, -z; (vi) -x+1, -y, -z; (vii) -x+1, -y+1, -z; (viii) -x+2, -y, -z+1.

Data collection: CrysAlis PRO (Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SIR92 (Altomare et al., 1993[Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEPIII (Burnett & Johnson, 1996[Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.]) and ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2511 ).


Acknowledgements

Technical support (X-ray measurements) from Laboratory of Coordination Chemistry, UPR-CNRS 8241, Toulouse, are acknowledged.

References

Agilent (2011). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England.
Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.  [CrossRef] [ISI] [details]
Benslimane, M., Merazig, H., Daran, J.-C. & Zeghouan, O. (2012a). Acta Cryst. E68, m1321-m1322.  [CrossRef] [details]
Benslimane, M., Merazig, H., Daran, J.-C. & Zeghouan, O. (2012b). Acta Cryst. E68, m1342-m1343.  [CrossRef] [details]
Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.  [CrossRef] [ChemPort] [ISI]
Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1388-m1389   [ doi:10.1107/S1600536812043048 ]

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