Heptaaqua(4-nitrobenzoato-kappa O-2,O')strontium(II) 4-nitrobenzoate dihydrate

electronic reprint

Acta Crystallographica Section E

Structure Reports Online

ISSN 1600-5368

Editors:W. Clegg and D. G. Watson

Heptaaqua(4-nitrobenzoato-

O , O

)strontium(II) 4-nitrobenzoate dihydrate

Bikshandarkoil R. Srinivasan, Pallepogu Raghavaiah and Jyoti V. Sawant

Copyright © International Union of Crystallography

Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained.

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Acta Cryst.(2007). E63, m2251–m2252 Srinivasanet al. ^¯ [Sr(C₇H₄NO₄)(H₂O)₇](C₇H₄NO₄)2H₂O

Heptaaqua(4-nitrobenzoato- j

O , O

)- strontium(II) 4-nitrobenzoate dihydrate

Bikshandarkoil R. Srinivasan,* Pallepogu Raghavaiah and Jyoti V. Sawant

Department of Chemistry, Goa University PO, Goa 403 206, India Correspondence e-mail: srini@unigoa.ac.in

Received 3 July 2007; accepted 27 July 2007

Key indicators: single-crystal X-ray study;T= 293 K; mean(C–C) = 0.003 A˚;

Rfactor = 0.029;wRfactor = 0.067; data-to-parameter ratio = 12.4.

The title compound, [Sr(C7H4NO4)(H2O)7](C7H4NO4)2H2O, was synthesized from the aqueous reaction of strontium carbonate with 4-nitrobenzoic acid. The structure consists of a nine-coordinate heptaaqua(4-nitrobenzoato-²O,O⁰)- strontium(II) complex cation, an uncoordinated 4-nitro- benzoate anion and two solvent water molecules. The cations, anions and solvent water molecules are linked with the aid of several O—H O and C—H O interactions, resulting in a three-dimensional hydrogen-bonding network. The hydrogen bonding between a solvent water molecule and a symmetry- related solvent water molecule results in the formation of a water dimer.

Related literature

For a recent review of the chemistry of metal carboxylates, see:

Rao et al. (2004). The structures of the 4-nitrobenzoate (4-nba) complexes of the lighter alkali earths [Mg(H2O)6]- (4-nba)22H2O and [Ca(H2O)4(4-nba-²O,O⁰)(4-nba-¹O]

have been reported recently (Srinivasan et al., 2006; Srini- vasan, Sawant et al., 2007). For related literature, see: Srini- vasan, Sawant & Ragahavaiah (2007); Bondi (1964). For reviews of hydrogen-bonded water clusters in crystalline hydrates, see: Infantes & Motherwell (2002); Supriya & Das (2003).

Experimental

Crystal data [Sr(C7H4NO4)(H2O)7]-

(C7H4NO4)2H2O M_r= 581.99 Monoclinic, P21=c

a= 6.7364 (7) A˚ b= 11.1705 (12) A˚ c= 31.738 (3) A˚ = 95.568 (2)

V= 2377.0 (4) A˚³ Z= 4

MoKradiation

= 2.35 mm¹ T= 293 (2) K 0.420.360.12 mm

Data collection

Bruker SMART APEX CCD area- detector diffractometer Absorption correction: multi-scan

(SADABS; Sheldrick, 2004) T_min= 0.375,T_max= 0.761

11962 measured reflections 4604 independent reflections 3777 reflections withI> 2(I) R_int= 0.026

Refinement

R[F²> 2(F²)] = 0.029 wR(F²) = 0.067 S= 1.02 4604 reflections 370 parameters 2 restraints

H atoms treated by a mixture of independent and constrained refinement

max= 0.32 e A˚³ min=0.33 e A˚³

Table 1

Hydrogen-bond geometry (A˚ ,).

D—H A D—H H A D A D—H A

O9—H9B O11ⁱ 0.82 2.10 2.894 (2) 162

O10—H10A O13ⁱⁱ 0.82 2.04 2.841 (2) 165

O14—H14A O5ⁱⁱⁱ 0.82 1.98 2.788 (2) 170

O9—H9A O5ⁱ 0.80 (3) 2.03 (3) 2.815 (2) 169 (3) O11—H11A O2ⁱⁱ 0.80 (3) 1.95 (3) 2.707 (2) 160 (3) O11—H11B O16^iv 0.82 (3) 2.02 (3) 2.833 (3) 176 (3) O15—H15B O7^v 0.81 (4) 2.35 (4) 3.104 (3) 154 (4) O15—H15A O17^vi 0.73 (4) 2.17 (4) 2.881 (4) 165 (4) O17—H17B O16^iv 0.82 (4) 1.98 (4) 2.761 (4) 158 (4) O17—H17A O4^vii 0.78 (4) 2.37 (4) 3.087 (3) 153 (4) O17—H17A O3^vii 0.78 (4) 2.57 (4) 3.264 (3) 150 (4) O14—H14B O17 0.801 (17) 2.06 (2) 2.831 (3) 163 (3) O13—H13A O1ⁱ 0.82 (3) 1.85 (3) 2.657 (2) 168 (3) O13—H13B O5ⁱⁱⁱ 0.81 (3) 1.94 (3) 2.732 (2) 164 (3) O12—H12B O9^viii 0.74 (3) 2.18 (3) 2.899 (3) 165 (3) O12—H12A O6 0.81 (3) 2.00 (3) 2.799 (2) 175 (3) O16—H16B O6 0.82 (3) 1.93 (3) 2.739 (3) 171 (3) O16—H16A O10ⁱ 0.76 (4) 2.28 (4) 2.921 (3) 141 (4) O16—H16A O2 0.76 (4) 2.61 (4) 3.229 (3) 140 (4) O10—H10B O12^vi 0.806 (18) 2.15 (2) 2.915 (3) 158 (3)

C4—H4 O7^ix 0.93 2.60 3.476 (3) 158

C11—H11 O4^ix 0.93 2.53 3.396 (3) 155

C6—H6 O8^x 0.93 2.55 3.349 (3) 144

Symmetry codes: (i)x;y¹2;zþ¹2; (ii)x;yþ¹2;zþ¹2; (iii)xþ1;y¹2;zþ¹2; (iv)xþ1;yþ¹2;zþ¹2; (v)x;yþ³2;zþ¹2; (vi)x1;y;z; (vii)xþ1;yþ³2;zþ¹2; (viii)xþ1;y;z; (ix)x;yþ2;z; (x)x;yþ1;z.

Data collection:SMART(Bruker, 2001); cell refinement:SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: DIAMOND (Branden- burg 1999); software used to prepare material for publication:

SHELXTLand local programs.

BRS thanks Dr Samar K. Das, School of Chemistry, University of Hyderabad, for the X-ray intensity data collec- tion. This work was supported by the Department of Science and Technology (DST), New Delhi, under grant No. SR/S1/IC- 41/2003.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: EZ2092).

metal-organic compounds

Acta Crystallographica Section E

Structure Reports Online

ISSN 1600-5368

References

Bondi, A. (1964).J. Phys. Chem.68, 441–451.

Brandenburg, K. (1999). DIAMOND. Release 2.1c. Crystal Impact GbR, Bonn, Germany.

Bruker (2001).SMARTandSAINT. Bruker AXS Inc., Madison, Wisconsin, USA.

Infantes, L. & Motherwell, S. (2002).CrystEngComm,4, 454–461.

Rao, C. N. R., Natarajan, S. & Vaidhyanathan, R. (2004).Angew. Chem. Int.

Ed.43, 1466–1496.

Sheldrick, G. M. (2001).SHELXTL. Version 5.0. Bruker AXS Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (2004).SADABS. University of Go¨ttingen, Germany.

Srinivasan, B. R., Sawant, J. V., Na¨ther, C. & Bensch, W. (2007).J. Chem. Sci.

119, 243–252.

Srinivasan, B. R., Sawant, J. V. & Ragahavaiah, P. (2006).Indian J. Chem. Sect.

A,45, 2392–2399.

Srinivasan, B. R., Sawant, J. V. & Ragahavaiah, P. (2007).J. Chem. Sci.119, 11–

20.

Supriya, S. & Das, S. K. (2003).J. Cluster Sci.14, 337–366.

metal-organic compounds

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