(2-Amino-7-methyl-4-oxido­pteridine-6-carboxyl­ato-κ3O4,N5,O6)aqua(1,10-phen­an­thro­line-κ2N,N′)cobalt(II) trihydrate

Baisya, S.S.; Sen, S.; Roy, P.S.

doi:10.1107/S1600536812051185

Volume 69
Part 1
Pages m70-m71
January 2013

Received 10 December 2012
Accepted 18 December 2012
Online 22 December 2012

Key indicators
Single-crystal X-ray study
T = 110 K
Mean (C-C) = 0.005 Å
R = 0.057
wR = 0.129
Data-to-parameter ratio = 15.0
Details

(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-³O⁴,N⁵,O⁶)aqua(1,10-phenanthroline-²N,N')cobalt(II) trihydrate

Siddhartha S. Baisya,^a Samir Sen ^a and Parag S. Roy ^a ^*

^aDepartment of Chemistry, University of North Bengal, Siliguri 734 013, India
Correspondence e-mail: psrnbu@gmail.com

In the title compound, [Co(C₈H₅N₅O₃)(C₁₂H₈N₂)(H₂O)]·3H₂O, a tridentate 2-amino-7-methyl-4-oxidopteridine-6-carboxylate ligand, a bidentate ancillary 1,10-phenanthroline (phen) ligand and a water molecule complete a distorted octahedral geometry around the Co^II atom. The pterin ligand forms two chelate rings. The phen and pterin ring systems are nearly perpendicular [dihedral angle = 85.15 (8)°]. N-HO, O-HN and O-HO hydrogen bonds link the complex molecules and lattice water molecules into a layer parallel to (001). [pi] - [pi] stacking contacts (involving phen-phen and pteridine-pteridine) are also observed [centroid-centroid distances = 3.670 (2), 3.547 (2), 3.698 (2) and 3.349 (2) Å].

Related literature

For background to the chemistry of pterins in metalloenzymes, see: Basu & Burgmayer (2011); Burgmayer (1998); Fitzpatrick (2003); Fukuzumi & Kojima (2008). For structures of related cobalt complexes, see: Acuña-Cueva et al. (2003); Beddoes et al. (1997); Burgmayer & Stiefel (1988); Funahashi et al. (1997). For structures of related copper complexes, see: Odani et al. (1992). For the electron-shuffling ability of the pterin unit as well as its donor groups and the effect on the geometric parameters of related complexes, see: Beddoes et al. (1993); Kohzuma et al. (1988); Russell et al. (1992). For the synthesis of the pterin ligand, see: Wittle et al. (1947).

Experimental

Crystal data

[Co(C₈H₅N₅O₃)(C₁₂H₈N₂)(H₂O)]·3H₂O
M_r = 530.36
Triclinic, $[P \overline 1]$
a = 8.454 (2) Å
b = 9.934 (3) Å
c = 13.778 (4) Å
= 97.534 (4)°
= 95.281 (4)°
= 110.603 (4)°
V = 1061.8 (5) Å³
Z = 2
Mo K radiation
= 0.87 mm^-1
T = 110 K
0.23 × 0.11 × 0.04 mm

Data collection

Bruker Kappa APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T_min = 0.82, T_max = 0.97
8945 measured reflections
4726 independent reflections
4360 reflections with I > 2(I)
R_int = 0.030

Refinement

R[F² > 2(F²)] = 0.057
wR(F²) = 0.129
S = 1.03
4726 reflections
316 parameters
H-atom parameters constrained
_max = 0.99 e Å^-3
_min = -0.88 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N7-H141O2ⁱ	0.85	2.12	2.942 (4)	163
N7-H142O6ⁱⁱ	0.84	2.15	2.970 (4)	165
O4-H181O6	0.81	1.93	2.717 (3)	164
O4-H182N5ⁱⁱ	0.80	2.25	3.051 (4)	176
O5-H341O1	0.82	2.34	3.079 (4)	151
O5-H341O2	0.82	2.23	2.896 (4)	139
O5-H342N4ⁱⁱⁱ	0.82	2.04	2.844 (4)	166
O6-H351O5	0.83	1.92	2.740 (4)	174
O6-H352N5^iv	0.82	2.05	2.871 (4)	176
O7-H331O5ⁱ	0.80	2.25	2.941 (4)	145
O7-H332O3	0.81	2.23	2.962 (5)	151
Symmetry codes: (i) x+1, y+1, z; (ii) -x+1, -y+1, -z+1; (iii) x-1, y-1, z; (iv) x, y-1, z.

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: CRYSTALS.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2609 ).

Acknowledgements

The authors express their gratitude to the UGC, New Delhi, for financial assistance (SAP-DRS program). Thanks are due to the CSMCRI, Bhavnagar, Gujrat, India, for the X-ray structural data and the University of North Bengal for infrastructure.

References

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metal-organic compounds

(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-3O4,N5,O6)aqua(1,10-phenanthroline-2N,N')cobalt(II) trihydrate