Poly[μ2-aqua-aqua-μ4-pyridine-2,4-dicarboxyl­ato-strontium]

Soleimannejad, J.; Mohammadzadeh, Y.; Aghabozorg, H.; Derikvand, Z.

doi:10.1107/S160053680902683X

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 8| August 2009| Page m922

doi:10.1107/S160053680902683X

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Poly[μ₂-aqua-aqua-μ₄-pyridine-2,4-dicarboxylato-strontium]

Janet Soleimannejad,^a ^* Yaghoub Mohammadzadeh,^a Hossein Aghabozorg ^b and Zohreh Derikvand ^c

^aDepartment of Chemistry, Faculty of Science, Ilam University, Ilam, Iran, ^bFaculty of Chemistry, Islamic Azad University, North Tehran Branch, Tehran, Iran, and ^cDepartment of Chemistry, Faculty of Science, Islamic Azad University, Khorramabad Branch, Khorramabad, Iran
^*Correspondence e-mail: janet_soleimannejad@yahoo.com

(Received 8 June 2009; accepted 8 July 2009; online 15 July 2009)

In the title polymeric complex, [Sr(C₇H₃NO₄)(H₂O)₂]_n, the Sr^II atom is eight-coordinated by four O atoms and one N atom of four pyridine-2,4-dicarboxylate (py-2,4-dc) ligands and three O atoms of three coordinated water molecules in a dodecahedral geometry. These units are connected via the carboxylate O atoms and water molecules, building polymeric layers parallel to (100). In the crystal structure, non-covalent interactions consisting of O—H⋯O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.862 (17) and 3.749 (17) Å] connect the various components, forming a three-dimensional structure.

Related literature

For related structures, see: Aghabozorg, Manteghi & Sheshmani (2008 ); Aghabozorg, Nemati et al. (2008 ); Liang (2008 ); Soleimannejad et al. (2007 ).

Experimental

Crystal data

[Sr(C₇H₃NO₄)(H₂O)₂]
M_r = 288.76
Monoclinic, P 2₁ /c
a = 6.8860 (5) Å
b = 19.7801 (13) Å
c = 6.5642 (4) Å
β = 91.892 (5)°
V = 893.59 (10) Å³
Z = 4
Mo Kα radiation
μ = 6.04 mm⁻¹
T = 296 K
0.08 × 0.05 × 0.05 mm

Data collection

Bruker SMART 1000 diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.560, T_max = 0.752
6370 measured reflections
2321 independent reflections
1795 reflections with I > 2σ(I)
R_int = 0.042

Refinement

R[F² > 2σ(F²)] = 0.030
wR(F²) = 0.070
S = 1.03
2321 reflections
136 parameters
H-atom parameters constrained
Δρ_max = 0.76 e Å⁻³
Δρ_min = −0.59 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5B⋯O4ⁱ	0.85	1.95	2.759 (3)	158
O5—H5A⋯O4ⁱⁱ	0.85	1.92	2.730 (3)	160
O5—H5A⋯O3ⁱⁱ	0.85	2.37	3.051 (3)	137
O6—H6B⋯O3ⁱⁱⁱ	0.85	2.12	2.958 (3)	169
O6—H6A⋯O4^iv	0.85	2.10	2.833 (3)	144
Symmetry codes: (i) -x+3, -y+1, -z-1; (ii) $[-x+3, y+{\script{1\over 2}}, -z-{\script{1\over 2}}]$ ; (iii) -x+2, -y+1, -z; (iv) $[-x+2, y+{\script{1\over 2}}, -z-{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 1998 ); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680902683X/pv2167sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053680902683X/pv2167Isup2.hkl

checkCIF report

Comment top

We have previously reported two complexes of Sr^II with pyridine-3,5-dicarpoxylic and pyridine-2,6-dicarboxylic acid [Sr(C₇H₃NO₄)(H₂O)₄]_n (Aghabozorg et al., 2008; Aghabozorg, Manteghi et al., 2008) and (C₁₀H₁₀N₂)[Sr(C₇H₃NO₄)₂(H₂O)₃].3H₂O (Soleimannejad et al, 2007). The co-crystal of this acid has been published C₇H₅NO₄.C₃H₇NO₃ (Liang, 2008).

Here we repot on the crystal structure of the title polymeric complex which is a two-dimensional polymer (Fig. 1). The Sr–O distances are in the range of 2.511 (2)–2.688 (2) Å, and the bond angles and bond distances around Sr^II atom show that the coordination environment of Sr^II atom is distored dodecahedron.

The carboxylate groups from py-2,4-dc (where py = pyridine and dc = dicarboxylate) link four Sr^II centers by four O atoms (O1ⁱ, O1ⁱⁱ, O2 and O3), [symmetry cods: (i) x, y, 1 + z, (ii), x,1.5 - y, 1/2 + z.] and one N1 atom result in the formation of two-dimensional polymeric chain in the crystal structure. There are a number of O–H···O hydrogen bonds with distances ranging 2.759 (3) Å to 3.052 (3) Å (Table 1). In the crystal structure there are many pores that can be used for storage of gas and elimination of guest molecules. Noncovalent interactions consist of hydrogen bonding and π–π stacking interactions with centroied-centroied distances [3.862 (17) Å and 3.749 (17) Å] connect the various components to form a supramolecular structure (Fig. 2).

Related literature top

For related structures, see: Aghabozorg, Manteghi & Sheshmani (2008); Aghabozorg, Nemati et al. (2008); Liang (2008); Soleimannejad et al. (2007).

Experimental top

An aqueous solution of 4,4'-bipyridine (100 mg, 2 mmol) and pyridine-2,4-dicarboxylic acid (53 mg, 1 mmol) was refluxed for an hour. A solution of Sr(NO₃)₂(134 mg, 0.5 mmol) in water (3 ml) was added to the solution and refluxed for an hour. Colorless crystals were obtained after one week by the slow evaporation of the solvent at room temperature.

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of polymeric complex, [Sr(C₇H₃NO₄)(H₂O)₂]_n. Displacement ellipsoids are drawn at the 50% probability level. Symmetry codes: (A) x, y, z - 1; (B) x, -y + 3/2, z - 1/2; (C) x, -y + 3/2, z + 1/2; (D) -x + 3, -y + 1, -z.
	Fig. 2. Crystal packing of the title complex, dashed lines indicate hydrogen bonds.

Poly[µ₂-aqua-aqua-µ₄-pyridine-2,4-dicarboxylato-strontium] top

Crystal data top

[Sr(C₇H₃NO₄)(H₂O)₂]	F(000) = 568
M_r = 288.76	D_x = 2.146 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1756 reflections
a = 6.8860 (5) Å	θ = 4.4–28.4°
b = 19.7801 (13) Å	µ = 6.04 mm⁻¹
c = 6.5642 (4) Å	T = 296 K
β = 91.892 (5)°	Plate, colourless
V = 893.59 (10) Å³	0.08 × 0.05 × 0.05 mm
Z = 4

Data collection top

Bruker SMART 1000 diffractometer	2321 independent reflections
Radiation source: fine-focus sealed tube	1795 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.042
Detector resolution: 100 pixels mm^-1	θ_max = 28.9°, θ_min = 4.1°
ω scans	h = −9→9
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −22→26
T_min = 0.560, T_max = 0.752	l = −8→8
6370 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.070	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0326P)² + 0.0723P] where P = (F_o² + 2F_c²)/3
2321 reflections	(Δ/σ)_max = 0.001
136 parameters	Δρ_max = 0.76 e Å⁻³
0 restraints	Δρ_min = −0.59 e Å⁻³

Crystal data top

[Sr(C₇H₃NO₄)(H₂O)₂]	V = 893.59 (10) Å³
M_r = 288.76	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 6.8860 (5) Å	µ = 6.04 mm⁻¹
b = 19.7801 (13) Å	T = 296 K
c = 6.5642 (4) Å	0.08 × 0.05 × 0.05 mm
β = 91.892 (5)°

Data collection top

Bruker SMART 1000 diffractometer	2321 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1795 reflections with I > 2σ(I)
T_min = 0.560, T_max = 0.752	R_int = 0.042
6370 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.030	0 restraints
wR(F²) = 0.070	H-atom parameters constrained
S = 1.03	Δρ_max = 0.76 e Å⁻³
2321 reflections	Δρ_min = −0.59 e Å⁻³
136 parameters

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Sr1	1.41849 (4)	0.689568 (14)	−0.36705 (4)	0.00741 (8)
N1	1.2631 (4)	0.57709 (13)	−0.2058 (4)	0.0096 (5)
O1	1.3664 (3)	0.68543 (10)	0.0213 (3)	0.0094 (4)
O2	1.3348 (3)	0.62646 (11)	0.3099 (3)	0.0127 (5)
O3	1.2609 (3)	0.37523 (11)	0.2554 (3)	0.0112 (5)
O4	1.1524 (3)	0.33289 (11)	−0.0422 (3)	0.0103 (4)
O5	1.6546 (3)	0.72846 (10)	−0.6459 (3)	0.0103 (4)
H5B	1.7139	0.7007	−0.7206	0.012*
H5A	1.7156	0.7648	−0.6172	0.012*
O6	1.0607 (3)	0.71224 (12)	−0.3855 (4)	0.0172 (5)
H6B	0.9789	0.6826	−0.3505	0.021*
H6A	1.0167	0.7507	−0.3525	0.021*
C1	1.3325 (4)	0.63210 (15)	0.1201 (5)	0.0088 (6)
C2	1.2865 (4)	0.56895 (15)	−0.0027 (4)	0.0085 (6)
C3	1.2705 (4)	0.50621 (15)	0.0904 (5)	0.0085 (6)
H3	1.2910	0.5020	0.2306	0.010*
C4	1.2238 (4)	0.45000 (15)	−0.0267 (5)	0.0084 (6)
C5	1.2108 (4)	0.38080 (15)	0.0705 (5)	0.0092 (6)
C6	1.1917 (5)	0.45863 (15)	−0.2358 (5)	0.0106 (6)
H6	1.1553	0.4224	−0.3187	0.013*
C7	1.2152 (5)	0.52224 (16)	−0.3165 (5)	0.0124 (6)
H7	1.1968	0.5275	−0.4566	0.015*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr1	0.01054 (14)	0.00559 (13)	0.00613 (13)	−0.00023 (12)	0.00104 (9)	0.00023 (12)
N1	0.0119 (13)	0.0086 (13)	0.0083 (12)	−0.0014 (10)	0.0002 (10)	0.0000 (10)
O1	0.0152 (11)	0.0050 (10)	0.0082 (10)	−0.0018 (9)	0.0013 (8)	−0.0012 (9)
O2	0.0198 (12)	0.0098 (11)	0.0086 (11)	−0.0035 (9)	0.0029 (9)	−0.0005 (9)
O3	0.0152 (12)	0.0079 (11)	0.0107 (11)	0.0003 (9)	0.0013 (9)	0.0028 (9)
O4	0.0132 (11)	0.0072 (10)	0.0107 (11)	−0.0008 (8)	0.0013 (9)	−0.0009 (8)
O5	0.0139 (11)	0.0066 (10)	0.0104 (11)	−0.0004 (9)	0.0015 (9)	−0.0028 (8)
O6	0.0136 (12)	0.0105 (11)	0.0277 (14)	0.0013 (9)	0.0050 (10)	0.0045 (10)
C1	0.0102 (15)	0.0073 (14)	0.0089 (14)	0.0007 (12)	0.0013 (11)	−0.0030 (12)
C2	0.0086 (14)	0.0099 (14)	0.0071 (14)	−0.0008 (12)	0.0025 (11)	−0.0002 (12)
C3	0.0107 (15)	0.0082 (14)	0.0065 (14)	0.0010 (12)	0.0010 (11)	0.0018 (11)
C4	0.0083 (14)	0.0044 (13)	0.0128 (15)	−0.0004 (11)	0.0025 (11)	0.0008 (11)
C5	0.0071 (14)	0.0078 (14)	0.0131 (15)	0.0026 (11)	0.0065 (11)	0.0029 (12)
C6	0.0136 (15)	0.0076 (15)	0.0108 (15)	0.0006 (12)	0.0015 (12)	−0.0025 (12)
C7	0.0201 (17)	0.0097 (15)	0.0073 (15)	0.0001 (13)	0.0001 (12)	−0.0003 (12)

Geometric parameters (Å, º) top

Sr1—O6	2.503 (2)	O4—C5	1.260 (4)
Sr1—O2ⁱ	2.511 (2)	O5—Sr1ⁱⁱ	2.688 (2)
Sr1—O1	2.588 (2)	O5—H5B	0.8500
Sr1—O1ⁱⁱ	2.600 (2)	O5—H5A	0.8501
Sr1—O5	2.604 (2)	O6—H6B	0.8500
Sr1—O3ⁱⁱⁱ	2.636 (2)	O6—H6A	0.8500
Sr1—O5^iv	2.688 (2)	C1—C2	1.514 (4)
Sr1—N1	2.700 (3)	C2—C3	1.389 (4)
N1—C7	1.341 (4)	C3—C4	1.384 (4)
N1—C2	1.347 (4)	C3—H3	0.9300
O1—C1	1.264 (3)	C4—C6	1.394 (4)
O1—Sr1^iv	2.600 (2)	C4—C5	1.514 (4)
O2—C1	1.250 (4)	C6—C7	1.377 (4)
O2—Sr1^v	2.511 (2)	C6—H6	0.9300
O3—C5	1.256 (4)	C7—H7	0.9300
O3—Sr1ⁱⁱⁱ	2.636 (2)

O6—Sr1—O2ⁱ	81.38 (8)	O5^iv—Sr1—Sr1ⁱⁱ	93.74 (4)
O6—Sr1—O1	83.40 (7)	N1—Sr1—Sr1ⁱⁱ	144.35 (5)
O2ⁱ—Sr1—O1	141.34 (7)	Sr1^iv—Sr1—Sr1ⁱⁱ	107.860 (13)
O6—Sr1—O1ⁱⁱ	71.92 (7)	C7—N1—C2	117.3 (3)
O2ⁱ—Sr1—O1ⁱⁱ	102.07 (7)	C7—N1—Sr1	123.20 (19)
O1—Sr1—O1ⁱⁱ	106.58 (6)	C2—N1—Sr1	116.78 (19)
O6—Sr1—O5	123.32 (7)	C1—O1—Sr1	124.46 (18)
O2ⁱ—Sr1—O5	71.61 (7)	C1—O1—Sr1^iv	132.46 (18)
O1—Sr1—O5	144.29 (7)	Sr1—O1—Sr1^iv	103.01 (7)
O1ⁱⁱ—Sr1—O5	66.71 (7)	C1—O2—Sr1^v	142.38 (19)
O6—Sr1—O3ⁱⁱⁱ	156.15 (7)	C5—O3—Sr1ⁱⁱⁱ	120.82 (19)
O2ⁱ—Sr1—O3ⁱⁱⁱ	99.20 (7)	Sr1—O5—Sr1ⁱⁱ	100.21 (7)
O1—Sr1—O3ⁱⁱⁱ	81.53 (7)	Sr1—O5—H5B	122.5
O1ⁱⁱ—Sr1—O3ⁱⁱⁱ	130.33 (7)	Sr1ⁱⁱ—O5—H5B	111.9
O5—Sr1—O3ⁱⁱⁱ	78.61 (7)	Sr1—O5—H5A	114.2
O6—Sr1—O5^iv	119.66 (7)	Sr1ⁱⁱ—O5—H5A	84.0
O2ⁱ—Sr1—O5^iv	150.91 (7)	H5B—O5—H5A	115.5
O1—Sr1—O5^iv	65.67 (6)	Sr1—O6—H6B	121.5
O1ⁱⁱ—Sr1—O5^iv	69.75 (6)	Sr1—O6—H6A	120.4
O5—Sr1—O5^iv	79.68 (5)	H6B—O6—H6A	107.7
O3ⁱⁱⁱ—Sr1—O5^iv	69.94 (7)	O2—C1—O1	126.1 (3)
O6—Sr1—N1	76.37 (8)	O2—C1—C2	116.9 (3)
O2ⁱ—Sr1—N1	80.71 (7)	O1—C1—C2	117.0 (2)
O1—Sr1—N1	61.18 (7)	N1—C2—C3	122.2 (3)
O1ⁱⁱ—Sr1—N1	147.27 (7)	N1—C2—C1	116.4 (3)
O5—Sr1—N1	141.60 (7)	C3—C2—C1	121.4 (3)
O3ⁱⁱⁱ—Sr1—N1	80.18 (7)	C4—C3—C2	119.6 (3)
O5^iv—Sr1—N1	121.72 (7)	C4—C3—H3	120.2
O6—Sr1—Sr1^iv	84.69 (6)	C2—C3—H3	120.2
O2ⁱ—Sr1—Sr1^iv	165.72 (5)	C3—C4—C6	118.4 (3)
O1—Sr1—Sr1^iv	38.61 (4)	C3—C4—C5	120.5 (3)
O1ⁱⁱ—Sr1—Sr1^iv	70.38 (5)	C6—C4—C5	121.1 (3)
O5—Sr1—Sr1^iv	114.26 (5)	O3—C5—O4	125.0 (3)
O3ⁱⁱⁱ—Sr1—Sr1^iv	94.81 (5)	O3—C5—C4	117.9 (3)
O5^iv—Sr1—Sr1^iv	39.14 (5)	O4—C5—C4	117.0 (3)
N1—Sr1—Sr1^iv	99.07 (5)	C7—C6—C4	118.3 (3)
O6—Sr1—Sr1ⁱⁱ	83.20 (5)	C7—C6—H6	120.9
O2ⁱ—Sr1—Sr1ⁱⁱ	67.43 (5)	C4—C6—H6	120.9
O1—Sr1—Sr1ⁱⁱ	144.96 (5)	N1—C7—C6	124.1 (3)
O1ⁱⁱ—Sr1—Sr1ⁱⁱ	38.38 (5)	N1—C7—H7	117.9
O5—Sr1—Sr1ⁱⁱ	40.65 (5)	C6—C7—H7	117.9
O3ⁱⁱⁱ—Sr1—Sr1ⁱⁱ	119.25 (5)

O6—Sr1—N1—C7	91.7 (2)	O2ⁱ—Sr1—O5—Sr1ⁱⁱ	76.49 (7)
O2ⁱ—Sr1—N1—C7	8.4 (2)	O1—Sr1—O5—Sr1ⁱⁱ	−122.21 (10)
O1—Sr1—N1—C7	−178.4 (3)	O1ⁱⁱ—Sr1—O5—Sr1ⁱⁱ	−36.03 (6)
O1ⁱⁱ—Sr1—N1—C7	106.3 (2)	O3ⁱⁱⁱ—Sr1—O5—Sr1ⁱⁱ	−179.69 (8)
O5—Sr1—N1—C7	−35.5 (3)	O5^iv—Sr1—O5—Sr1ⁱⁱ	−108.29 (10)
O3ⁱⁱⁱ—Sr1—N1—C7	−92.7 (2)	N1—Sr1—O5—Sr1ⁱⁱ	122.61 (10)
O5^iv—Sr1—N1—C7	−151.7 (2)	Sr1^iv—Sr1—O5—Sr1ⁱⁱ	−89.51 (6)
Sr1^iv—Sr1—N1—C7	173.9 (2)	Sr1^v—O2—C1—O1	−7.3 (6)
Sr1ⁱⁱ—Sr1—N1—C7	34.8 (3)	Sr1^v—O2—C1—C2	172.1 (2)
O6—Sr1—N1—C2	−107.5 (2)	Sr1—O1—C1—O2	168.8 (2)
O2ⁱ—Sr1—N1—C2	169.2 (2)	Sr1^iv—O1—C1—O2	−7.8 (5)
O1—Sr1—N1—C2	−17.58 (19)	Sr1—O1—C1—C2	−10.6 (4)
O1ⁱⁱ—Sr1—N1—C2	−92.9 (2)	Sr1^iv—O1—C1—C2	172.84 (18)
O5—Sr1—N1—C2	125.3 (2)	C7—N1—C2—C3	2.7 (4)
O3ⁱⁱⁱ—Sr1—N1—C2	68.1 (2)	Sr1—N1—C2—C3	−159.3 (2)
O5^iv—Sr1—N1—C2	9.2 (2)	C7—N1—C2—C1	−177.6 (3)
Sr1^iv—Sr1—N1—C2	−25.3 (2)	Sr1—N1—C2—C1	20.4 (3)
Sr1ⁱⁱ—Sr1—N1—C2	−164.33 (16)	O2—C1—C2—N1	172.9 (3)
O6—Sr1—O1—C1	92.9 (2)	O1—C1—C2—N1	−7.7 (4)
O2ⁱ—Sr1—O1—C1	25.6 (3)	O2—C1—C2—C3	−7.4 (4)
O1ⁱⁱ—Sr1—O1—C1	161.74 (19)	O1—C1—C2—C3	172.1 (3)
O5—Sr1—O1—C1	−125.3 (2)	N1—C2—C3—C4	−1.8 (4)
O3ⁱⁱⁱ—Sr1—O1—C1	−68.6 (2)	C1—C2—C3—C4	178.5 (3)
O5^iv—Sr1—O1—C1	−140.3 (2)	C2—C3—C4—C6	−0.8 (4)
N1—Sr1—O1—C1	14.8 (2)	C2—C3—C4—C5	178.4 (3)
Sr1^iv—Sr1—O1—C1	−177.4 (3)	Sr1ⁱⁱⁱ—O3—C5—O4	69.3 (4)
Sr1ⁱⁱ—Sr1—O1—C1	161.01 (19)	Sr1ⁱⁱⁱ—O3—C5—C4	−109.7 (2)
O6—Sr1—O1—Sr1^iv	−89.74 (8)	C3—C4—C5—O3	−6.4 (4)
O2ⁱ—Sr1—O1—Sr1^iv	−157.03 (9)	C6—C4—C5—O3	172.7 (3)
O1ⁱⁱ—Sr1—O1—Sr1^iv	−20.87 (12)	C3—C4—C5—O4	174.4 (3)
O5—Sr1—O1—Sr1^iv	52.12 (14)	C6—C4—C5—O4	−6.4 (4)
O3ⁱⁱⁱ—Sr1—O1—Sr1^iv	108.81 (8)	C3—C4—C6—C7	2.4 (4)
O5^iv—Sr1—O1—Sr1^iv	37.06 (7)	C5—C4—C6—C7	−176.8 (3)
N1—Sr1—O1—Sr1^iv	−167.79 (10)	C2—N1—C7—C6	−1.0 (5)
Sr1ⁱⁱ—Sr1—O1—Sr1^iv	−21.60 (12)	Sr1—N1—C7—C6	159.8 (2)
O6—Sr1—O5—Sr1ⁱⁱ	10.55 (10)	C4—C6—C7—N1	−1.6 (5)

Symmetry codes: (i) x, y, z−1; (ii) x, −y+3/2, z−1/2; (iii) −x+3, −y+1, −z; (iv) x, −y+3/2, z+1/2; (v) x, y, z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5B···O4^vi	0.85	1.95	2.759 (3)	158
O5—H5A···O4^vii	0.85	1.92	2.730 (3)	160
O5—H5A···O3^vii	0.85	2.37	3.051 (3)	137
O6—H6B···O3^viii	0.85	2.12	2.958 (3)	169
O6—H6A···O4^ix	0.85	2.10	2.833 (3)	144

Symmetry codes: (vi) −x+3, −y+1, −z−1; (vii) −x+3, y+1/2, −z−1/2; (viii) −x+2, −y+1, −z; (ix) −x+2, y+1/2, −z−1/2.

Experimental details

Crystal data
Chemical formula	[Sr(C₇H₃NO₄)(H₂O)₂]
M_r	288.76
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	6.8860 (5), 19.7801 (13), 6.5642 (4)
β (°)	91.892 (5)
V (Å³)	893.59 (10)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	6.04
Crystal size (mm)	0.08 × 0.05 × 0.05

Data collection
Diffractometer	Bruker SMART 1000 diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.560, 0.752
No. of measured, independent and observed [I > 2σ(I)] reflections	6370, 2321, 1795
R_int	0.042
(sin θ/λ)_max (Å⁻¹)	0.679

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.030, 0.070, 1.03
No. of reflections	2321
No. of parameters	136
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.76, −0.59

Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5B···O4ⁱ	0.85	1.95	2.759 (3)	158.2
O5—H5A···O4ⁱⁱ	0.85	1.92	2.730 (3)	159.6
O5—H5A···O3ⁱⁱ	0.85	2.37	3.051 (3)	137.1
O6—H6B···O3ⁱⁱⁱ	0.85	2.12	2.958 (3)	168.9
O6—H6A···O4^iv	0.85	2.10	2.833 (3)	143.7

Symmetry codes: (i) −x+3, −y+1, −z−1; (ii) −x+3, y+1/2, −z−1/2; (iii) −x+2, −y+1, −z; (iv) −x+2, y+1/2, −z−1/2.

References

Aghabozorg, H., Manteghi, F. & Sheshmani, S. (2008). J. Iran. Chem. Soc. 5, 184–227. CrossRef CAS Google Scholar
Aghabozorg, H., Nemati, A., Derikvand, Z., Ghadermazi, M. & Daneshvar, S. (2008). Acta Cryst. E64, m376. Web of Science CSD CrossRef IUCr Journals Google Scholar
Bruker (1998). SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Liang, P. (2008). Acta Cryst. E64, o43. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Soleimannejad, J., Aghabozorg, H., Hooshmand, S. & Adams, H. (2007). Acta Cryst. E63, m3089–m3090. Web of Science CSD CrossRef CAS IUCr Journals Google Scholar

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Volume 65| Part 8| August 2009| Page m922

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