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Volume 69 
Part 1 
Pages m17-m18  
January 2013  

Received 11 November 2012
Accepted 2 December 2012
Online 8 December 2012

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.002 Å
Disorder in main residue
R = 0.039
wR = 0.103
Data-to-parameter ratio = 14.1
Details
Open access

Aqua(4-cyanopyridine-[kappa]N4)(5,10,15,20-tetraphenylporphyrinato-[kappa]4N)magnesium

aLaboratoire de Physico-chimie des Matériaux, Université de Monastir, Faculté des Sciences de Monastir, Avenue de l'Environnement, 5019 Monastir, Tunisia,bFaculdade de Medicina, Veterinària, Universidade Tecnica de Lisboa, Avenida da Universidade Tecnica, 1300-477 Lisboa, Portugal, and cREQUIMTE/CQFB Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
Correspondence e-mail: hnasri1@gmail.com

In the title complex, [Mg(C44H28N4)(C6H4N2)(H2O)], the Mg2+ cation is octahedrally coordinated and lies on an inversion center with the axially located 4-cyanopyridine and aqua ligands exhibiting 50% substitutional disorder. The cyano-bound 4-cyanopyridine molecule also is disordered across the inversion centre. The four N atoms of the pyrrole rings of the dianionic 5,10,15,20-tetraphenylporphyrin ligand occupy the equatorial sites of the octahedron [Mg-N = 2.0552 (10) and 2.0678 (11) Å] and the axial Mg-(N,O) bond length is 2.3798 (12) Å. The crystal packing is stabilized by weak intermolecular C-H...[pi] interactions.

Related literature

For general background to magnesium porphyrin species and their applications, see: Ghosh et al. (2010[Ghosh, A., Mobin, S. M., Fröhlich, R., Butcher, R. J., Maity, D. K. & Ravikanth, M. (2010). Inorg. Chem. 49, 8287-8297.]). For the synthesis of the [Mg(TPP)(H2O)] (TPP is tetraphenylporphyrin) complex, see: Timkovich & Tulinsky (1969[Timkovich, R. & Tulinsky, A. (1969). J. Am. Chem. Soc. 91, 4430-4432.]). For related structures, see: Choon et al. (1986[Choon, O.-C., Mckee, V. & Rodley, G. A. (1986). Inorg. Chim. Acta, 11, 123-126.]); Imaz et al. (2005[Imaz, I., Bravic, G. & Sutter, J.-P. (2005). Chem. Commun. pp. 993-995.]); Hibbs et al. (2003[Hibbs, W., Arif, A. M., Botoshansky, M., Kraftory, M. & Miller, J. S. (2003). Inorg. Chem. 42, 2311-2322.]); Etkin et al. (1998[Etkin, N., Ong, C. M. & Stephan, D. W. (1998). Organometallics, 17, 3656-3660.]); Yang et al. (2008[Yang, J., Li, C., Li, D. & Wang, D. (2008). Acta Cryst. E64, m174.]). For a description of the Cambridge Structural Database, see: Allen (2002[Allen, F. H. (2002). Acta Cryst. B58, 380-388.]).

[Scheme 1]

Experimental

Crystal data
  • [Mg(C44H28N4)(C6H4N2)(H2O)]

  • Mr = 757.13

  • Triclinic, [P \overline 1]

  • a = 8.9080 (3) Å

  • b = 10.7550 (4) Å

  • c = 11.9530 (6) Å

  • [alpha] = 63.446 (1)°

  • [beta] = 89.364 (2)°

  • [gamma] = 73.408 (1)°

  • V = 972.60 (7) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.09 mm-1

  • T = 296 K

  • 0.48 × 0.40 × 0.24 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.955, Tmax = 0.978

  • 11765 measured reflections

  • 3792 independent reflections

  • 3307 reflections with I > 2[sigma](I)

  • Rint = 0.023

Refinement
  • R[F2 > 2[sigma](F2)] = 0.039

  • wR(F2) = 0.103

  • S = 1.07

  • 3792 reflections

  • 268 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.22 e Å-3

  • [Delta][rho]min = -0.54 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

Cg12 and Cg14 are the centroids of the N2/C6-C9 C17-C22 rings, respectively.

D-H...A D-H H...A D...A D-H...A
C12-H12...Cg12i 0.93 2.97 3.8860 (19) 168
C14-H14...Cg14ii 0.93 2.70 3.584 (2) 159
C21-H21...Cg12iii 0.93 2.85 3.6240 (18) 141
Symmetry codes: (i) x+1, y, z; (ii) -x+1, -y, -z+2; (iii) -x, -y, -z+1.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR2004 (Burla et al., 2005[Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.]); 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: ZS2246 ).


Acknowledgements

We are grateful to the Fundacão para a Ciência e Tecnologia (FCT, Portugal) for support through projects SFRH/ BPD/24889/2005 and PTDC/BIA-PRO/103980/2008 and for funding the purchase of the single-crystal diffractometer. We thank Paula Branda from the Universidade de Aveiro for the crystal mounting and data collection.

References

Allen, F. H. (2002). Acta Cryst. B58, 380-388.  [ISI] [CrossRef] [details]
Bruker (2007). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R. (2005). J. Appl. Cryst. 38, 381-388.  [ISI] [CrossRef] [ChemPort] [details]
Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
Choon, O.-C., Mckee, V. & Rodley, G. A. (1986). Inorg. Chim. Acta, 11, 123-126.
Etkin, N., Ong, C. M. & Stephan, D. W. (1998). Organometallics, 17, 3656-3660.  [CrossRef] [ChemPort]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Ghosh, A., Mobin, S. M., Fröhlich, R., Butcher, R. J., Maity, D. K. & Ravikanth, M. (2010). Inorg. Chem. 49, 8287-8297.  [ISI] [CrossRef] [ChemPort] [PubMed]
Hibbs, W., Arif, A. M., Botoshansky, M., Kraftory, M. & Miller, J. S. (2003). Inorg. Chem. 42, 2311-2322.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Imaz, I., Bravic, G. & Sutter, J.-P. (2005). Chem. Commun. pp. 993-995.  [CSD] [CrossRef]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Timkovich, R. & Tulinsky, A. (1969). J. Am. Chem. Soc. 91, 4430-4432.  [CrossRef] [ChemPort] [ISI]
Yang, J., Li, C., Li, D. & Wang, D. (2008). Acta Cryst. E64, m174.  [CSD] [CrossRef] [details]


Acta Cryst (2013). E69, m17-m18   [ doi:10.1107/S1600536812049434 ]

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