Poly[tetra-aqua-μ(3)-pyridine-3,5-dicarboxyl-ato-strontium(II)].

The reaction of strontium(II) nitrate with the proton-transfer compound (pdaH(2))(py-3,5-dc)·H(2)O (where pda = propane-1,3-diamine and py-3,5-dcH(2) = pyridine-3,5-dicarboxylic acid) leads to the formation of the title polymeric compound, [Sr(C(7)H(3)NO(4))(H(2)O)(4)](n). The propane-1,3-diaminium cation is not incorporated in this crystal structure. The Sr(II) atom lies on an inversion centre and is eight-coordinated by four O atoms from three py-3,5-dc ligands and four O atoms from four coordinated water mol-ecules. The coordination polyhedron of the Sr(II) atom is a distorted dodeca-hedron. These binuclear units are connected via the carboxyl-ate O atoms to build a one-dimensional polymeric chain. In the crystal structure, non-covalant inter-actions consisting of hydrogen bonds (X-H⋯O, with X = O and C) and π-π stacking inter-actions [3.4604 (19) Å] connect the various components to form a supra-molecular structure.

Related literature

For related literature, see: Aghabozorg et al. (2006 ▶, 2007 ▶, 2008 ▶); Starosta et al. (2002a ▶,b ▶).

Experimental

Crystal data

[Sr(C7H3NO4)(H2O)4]

M = 324.79

Triclinic,

a = 7.066 (2) Å

b = 8.308 (3) Å

c = 10.368 (3) Å

α = 69.405 (6)°

β = 72.144 (6)°

γ = 75.944 (6)°

V = 536.0 (3) Å3

Z = 2

Mo Kα radiation

μ = 5.06 mm−1

T = 100 (2) K

0.30 × 0.22 × 0.18 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (APEX2; Bruker, 2005 ▶) T min = 0.257, T max = 0.402

4533 measured reflections

2540 independent reflections

2277 reflections with I > 2σ(I)

R int = 0.038

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.065

S = 0.99

2540 reflections

154 parameters

H-atom parameters constrained

Δρmax = 0.65 e Å−3

Δρmin = −0.66 e Å−3

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808001335/su2030sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808001335/su2030Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Sr(C7H3NO4)(H2O)4]	Z = 2
Mr = 324.79	F000 = 324
Triclinic, P1	Dx = 2.012 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 7.066 (2) Å	Cell parameters from 2708 reflections
b = 8.308 (3) Å	θ = 2.6–30.0º
c = 10.368 (3) Å	µ = 5.06 mm−1
α = 69.405 (6)º	T = 100 (2) K
β = 72.144 (6)º	Prism, colourless
γ = 75.944 (6)º	0.30 × 0.22 × 0.18 mm
V = 536.0 (3) Å3

Bruker APEXII CCD area-detector diffractometer	2540 independent reflections
Radiation source: fine-focus sealed tube	2277 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.038
T = 100(2) K	θmax = 28.0º
ω scans	θmin = 2.2º
Absorption correction: multi-scan(APEX2; Bruker, 2005)	h = −8→9
Tmin = 0.257, Tmax = 0.402	k = −10→10
4533 measured reflections	l = −13→13

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.029	H-atom parameters constrained
wR(F2) = 0.065	w = 1/[σ2(Fo2) + (0.0193P)2] where P = (Fo2 + 2Fc2)/3
S = 0.99	(Δ/σ)max = 0.001
2540 reflections	Δρmax = 0.65 e Å−3
154 parameters	Δρmin = −0.66 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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

	x	y	z	Uiso*/Ueq
Sr1	0.27281 (3)	0.61146 (3)	0.39986 (2)	0.00977 (8)
O1	0.0595 (3)	0.4107 (2)	0.64828 (18)	0.0145 (4)
O2	0.3414 (3)	0.4771 (2)	0.65401 (17)	0.0134 (4)
O3	−0.3603 (3)	0.0688 (3)	1.10676 (18)	0.0171 (4)
O4	−0.2944 (3)	0.0464 (3)	1.30871 (19)	0.0208 (4)
N1	0.1904 (3)	0.3128 (3)	1.0958 (2)	0.0117 (4)
C1	0.2362 (4)	0.3684 (3)	0.9544 (3)	0.0106 (5)
H1A	0.3469	0.4306	0.9064	0.013*
C2	0.1298 (4)	0.3398 (3)	0.8736 (2)	0.0098 (5)
C3	−0.0306 (4)	0.2479 (3)	0.9450 (2)	0.0110 (5)
H3A	−0.1061	0.2257	0.8931	0.013*
C4	−0.0808 (4)	0.1885 (3)	1.0922 (3)	0.0106 (5)
C5	0.0352 (4)	0.2248 (3)	1.1627 (3)	0.0120 (5)
H5A	0.0023	0.1849	1.2635	0.014*
C6	0.1813 (4)	0.4129 (3)	0.7142 (2)	0.0103 (5)
C7	−0.2567 (4)	0.0930 (3)	1.1741 (3)	0.0115 (5)
O1W	0.3572 (3)	0.8563 (2)	0.17360 (18)	0.0157 (4)
H1WA	0.3591	0.8811	0.0888	0.019*
H1WB	0.4416	0.9316	0.1631	0.019*
O2W	0.4291 (3)	0.8227 (3)	0.4569 (2)	0.0253 (5)
H2WA	0.5046	0.8998	0.4043	0.030*
H2WB	0.3802	0.8404	0.5389	0.030*
O3W	−0.0230 (3)	0.8411 (3)	0.4823 (2)	0.0223 (4)
H3WA	−0.1078	0.8936	0.4213	0.027*
H3WB	−0.1145	0.7842	0.5417	0.027*
O4W	0.3526 (3)	0.3705 (3)	0.2812 (3)	0.0372 (6)
H4WA	0.3192	0.3499	0.2194	0.045*
H4WB	0.4424	0.2960	0.3008	0.045*

	U11	U22	U33	U12	U13	U23
Sr1	0.00856 (13)	0.01397 (13)	0.00712 (11)	−0.00508 (8)	−0.00166 (8)	−0.00157 (8)
O1	0.0111 (9)	0.0211 (11)	0.0115 (8)	−0.0067 (7)	−0.0042 (7)	−0.0012 (7)
O2	0.0096 (9)	0.0179 (10)	0.0100 (8)	−0.0065 (7)	−0.0011 (7)	0.0008 (7)
O3	0.0166 (10)	0.0243 (11)	0.0120 (8)	−0.0116 (8)	−0.0025 (7)	−0.0026 (8)
O4	0.0223 (11)	0.0316 (13)	0.0097 (8)	−0.0172 (9)	0.0009 (8)	−0.0028 (8)
N1	0.0117 (11)	0.0117 (11)	0.0117 (10)	−0.0014 (8)	−0.0038 (8)	−0.0028 (8)
C1	0.0089 (12)	0.0102 (13)	0.0122 (11)	−0.0021 (9)	−0.0020 (9)	−0.0029 (10)
C2	0.0083 (12)	0.0095 (13)	0.0095 (11)	0.0004 (9)	−0.0023 (9)	−0.0013 (9)
C3	0.0105 (12)	0.0109 (13)	0.0111 (11)	−0.0005 (10)	−0.0040 (9)	−0.0021 (9)
C4	0.0100 (12)	0.0089 (13)	0.0110 (11)	−0.0026 (9)	−0.0010 (9)	−0.0011 (9)
C5	0.0138 (13)	0.0108 (13)	0.0096 (11)	−0.0019 (10)	−0.0016 (9)	−0.0020 (9)
C6	0.0107 (12)	0.0085 (13)	0.0104 (11)	−0.0011 (9)	−0.0021 (9)	−0.0018 (9)
C7	0.0112 (13)	0.0112 (13)	0.0112 (11)	−0.0022 (10)	−0.0008 (9)	−0.0034 (10)
O1W	0.0186 (10)	0.0179 (10)	0.0109 (8)	−0.0100 (8)	−0.0046 (7)	0.0010 (7)
O2W	0.0307 (12)	0.0316 (13)	0.0181 (10)	−0.0236 (10)	0.0068 (9)	−0.0110 (9)
O3W	0.0261 (11)	0.0217 (12)	0.0211 (10)	−0.0013 (9)	−0.0091 (8)	−0.0077 (9)
O4W	0.0324 (13)	0.0473 (16)	0.0527 (15)	0.0211 (11)	−0.0306 (11)	−0.0405 (13)

Sr1—O1W	2.5240 (19)	C1—C2	1.392 (3)
Sr1—O4W	2.568 (2)	C1—H1A	0.9500
Sr1—O2i	2.5816 (19)	C2—C3	1.387 (3)
Sr1—O2W	2.592 (2)	C2—C6	1.505 (3)
Sr1—O1ii	2.6063 (19)	C3—C4	1.386 (3)
Sr1—O3W	2.618 (2)	C3—H3A	0.9500
Sr1—O2	2.6223 (19)	C4—C5	1.393 (3)
Sr1—O1	2.7395 (18)	C4—C7	1.501 (3)
Sr1—C6	3.034 (3)	C5—H5A	0.9500
Sr1—Sr1i	4.0677 (11)	O1W—H1WA	0.8258
Sr1—Sr1ii	4.2965 (12)	O1W—H1WB	0.9233
O1—C6	1.259 (3)	O2W—H2WA	0.8569
O1—Sr1ii	2.6063 (19)	O2W—H2WB	0.8650
O2—C6	1.257 (3)	O3W—H3WA	0.9275
O2—Sr1i	2.5816 (19)	O3W—H3WB	0.8485
O3—C7	1.244 (3)	O4W—H4WA	0.8287
O4—C7	1.269 (3)	O4W—H4WB	0.7918
N1—C1	1.332 (3)	Cg1—Cg1(N1/C1-C5)iii	3.4604 (19)
N1—C5	1.335 (3)
O1W—Sr1—O4W	96.37 (8)	O1ii—Sr1—Sr1ii	37.58 (4)
O1W—Sr1—O2i	82.73 (6)	O3W—Sr1—Sr1ii	69.44 (5)
O4W—Sr1—O2i	73.73 (6)	O2—Sr1—Sr1ii	84.10 (4)
O1W—Sr1—O2W	72.85 (7)	O1—Sr1—Sr1ii	35.47 (4)
O4W—Sr1—O2W	144.24 (7)	C6—Sr1—Sr1ii	59.79 (5)
O2i—Sr1—O2W	71.15 (7)	Sr1i—Sr1—Sr1ii	115.28 (2)
O1W—Sr1—O1ii	93.47 (6)	C6—O1—Sr1ii	160.12 (16)
O4W—Sr1—O1ii	72.57 (6)	C6—O1—Sr1	90.96 (15)
O2i—Sr1—O1ii	145.42 (6)	Sr1ii—O1—Sr1	106.95 (6)
O2W—Sr1—O1ii	140.38 (7)	C6—O2—Sr1i	141.33 (16)
O1W—Sr1—O3W	85.06 (7)	C6—O2—Sr1	96.51 (14)
O4W—Sr1—O3W	141.51 (7)	Sr1i—O2—Sr1	102.83 (6)
O2i—Sr1—O3W	143.96 (6)	C1—N1—C5	118.1 (2)
O2W—Sr1—O3W	72.86 (7)	N1—C1—C2	123.1 (2)
O1ii—Sr1—O3W	68.96 (6)	N1—C1—H1A	118.4
O1W—Sr1—O2	141.03 (6)	C2—C1—H1A	118.4
O4W—Sr1—O2	109.25 (7)	C3—C2—C1	117.8 (2)
O2i—Sr1—O2	77.17 (6)	C3—C2—C6	121.0 (2)
O2W—Sr1—O2	69.18 (6)	C1—C2—C6	121.1 (2)
O1ii—Sr1—O2	121.59 (5)	C4—C3—C2	120.0 (2)
O3W—Sr1—O2	91.91 (6)	C4—C3—H3A	120.0
O1W—Sr1—O1	161.19 (6)	C2—C3—H3A	120.0
O4W—Sr1—O1	92.07 (8)	C3—C4—C5	117.5 (2)
O2i—Sr1—O1	115.84 (6)	C3—C4—C7	121.9 (2)
O2W—Sr1—O1	109.03 (6)	C5—C4—C7	120.6 (2)
O1ii—Sr1—O1	73.05 (6)	N1—C5—C4	123.4 (2)
O3W—Sr1—O1	77.93 (6)	N1—C5—H5A	118.3
O2—Sr1—O1	48.73 (5)	C4—C5—H5A	118.3
O1W—Sr1—C6	159.89 (7)	O2—C6—O1	123.3 (2)
O4W—Sr1—C6	103.03 (8)	O2—C6—C2	118.2 (2)
O2i—Sr1—C6	97.56 (6)	O1—C6—C2	118.4 (2)
O2W—Sr1—C6	88.14 (7)	O2—C6—Sr1	59.18 (12)
O1ii—Sr1—C6	97.29 (6)	O1—C6—Sr1	64.53 (13)
O3W—Sr1—C6	83.05 (7)	C2—C6—Sr1	171.70 (17)
O2—Sr1—C6	24.31 (6)	O3—C7—O4	123.8 (2)
O1—Sr1—C6	24.51 (6)	O3—C7—C4	118.4 (2)
O1W—Sr1—Sr1i	114.89 (5)	O4—C7—C4	117.7 (2)
O4W—Sr1—Sr1i	91.99 (5)	Sr1—O1W—H1WA	138.3
O2i—Sr1—Sr1i	38.94 (4)	Sr1—O1W—H1WB	121.7
O2W—Sr1—Sr1i	64.27 (5)	H1WA—O1W—H1WB	97.4
O1ii—Sr1—Sr1i	149.34 (4)	Sr1—O2W—H2WA	132.5
O3W—Sr1—Sr1i	122.32 (5)	Sr1—O2W—H2WB	118.0
O2—Sr1—Sr1i	38.23 (4)	H2WA—O2W—H2WB	107.9
O1—Sr1—Sr1i	81.46 (4)	Sr1—O3W—H3WA	114.3
C6—Sr1—Sr1i	59.74 (5)	Sr1—O3W—H3WB	106.3
O1W—Sr1—Sr1ii	129.81 (4)	H3WA—O3W—H3WB	89.7
O4W—Sr1—Sr1ii	80.87 (6)	Sr1—O4W—H4WA	138.5
O2i—Sr1—Sr1ii	141.02 (4)	Sr1—O4W—H4WB	115.5
O2W—Sr1—Sr1ii	132.47 (5)	H4WA—O4W—H4WB	105.6
O1W—Sr1—O1—C6	−125.5 (2)	C2—C3—C4—C5	0.0 (4)
O4W—Sr1—O1—C6	117.69 (15)	C2—C3—C4—C7	178.2 (2)
O2i—Sr1—O1—C6	44.79 (16)	C1—N1—C5—C4	0.0 (4)
O2W—Sr1—O1—C6	−32.93 (16)	C3—C4—C5—N1	−0.1 (4)
O1ii—Sr1—O1—C6	−171.24 (19)	C7—C4—C5—N1	−178.3 (2)
O3W—Sr1—O1—C6	−99.82 (16)	Sr1i—O2—C6—O1	−112.8 (3)
O2—Sr1—O1—C6	3.66 (14)	Sr1—O2—C6—O1	7.2 (3)
Sr1i—Sr1—O1—C6	25.99 (14)	Sr1i—O2—C6—C2	69.0 (3)
Sr1ii—Sr1—O1—C6	−171.24 (19)	Sr1—O2—C6—C2	−170.94 (19)
O1W—Sr1—O1—Sr1ii	45.7 (2)	Sr1i—O2—C6—Sr1	−120.0 (2)
O4W—Sr1—O1—Sr1ii	−71.07 (7)	Sr1ii—O1—C6—O2	−161.5 (4)
O2i—Sr1—O1—Sr1ii	−143.98 (6)	Sr1—O1—C6—O2	−6.9 (3)
O2W—Sr1—O1—Sr1ii	138.31 (7)	Sr1ii—O1—C6—C2	16.7 (7)
O1ii—Sr1—O1—Sr1ii	0.0	Sr1—O1—C6—C2	171.3 (2)
O3W—Sr1—O1—Sr1ii	71.42 (7)	Sr1ii—O1—C6—Sr1	−154.6 (5)
O2—Sr1—O1—Sr1ii	174.89 (11)	C3—C2—C6—O2	−171.8 (2)
C6—Sr1—O1—Sr1ii	171.24 (19)	C1—C2—C6—O2	10.9 (4)
Sr1i—Sr1—O1—Sr1ii	−162.78 (6)	C3—C2—C6—O1	9.9 (4)
O1W—Sr1—O2—C6	152.90 (14)	C1—C2—C6—O1	−167.3 (2)
O4W—Sr1—O2—C6	−78.87 (16)	O1W—Sr1—C6—O2	−56.4 (2)
O2i—Sr1—O2—C6	−146.30 (18)	O4W—Sr1—C6—O2	108.05 (15)
O2W—Sr1—O2—C6	139.24 (16)	O2i—Sr1—C6—O2	33.08 (18)
O1ii—Sr1—O2—C6	2.05 (17)	O2W—Sr1—C6—O2	−37.63 (15)
O3W—Sr1—O2—C6	68.40 (15)	O1ii—Sr1—C6—O2	−178.24 (15)
O1—Sr1—O2—C6	−3.68 (14)	O3W—Sr1—C6—O2	−110.59 (15)
Sr1i—Sr1—O2—C6	−146.30 (18)	O1—Sr1—C6—O2	173.3 (2)
Sr1ii—Sr1—O2—C6	−0.71 (14)	Sr1i—Sr1—C6—O2	23.42 (13)
O1W—Sr1—O2—Sr1i	−60.80 (11)	Sr1ii—Sr1—C6—O2	179.19 (16)
O4W—Sr1—O2—Sr1i	67.43 (8)	O1W—Sr1—C6—O1	130.25 (19)
O2i—Sr1—O2—Sr1i	0.0	O4W—Sr1—C6—O1	−65.27 (16)
O2W—Sr1—O2—Sr1i	−74.46 (7)	O2i—Sr1—C6—O1	−140.24 (15)
O1ii—Sr1—O2—Sr1i	148.35 (6)	O2W—Sr1—C6—O1	149.06 (15)
O3W—Sr1—O2—Sr1i	−145.30 (7)	O1ii—Sr1—C6—O1	8.45 (18)
O1—Sr1—O2—Sr1i	142.62 (10)	O3W—Sr1—C6—O1	76.10 (15)
C6—Sr1—O2—Sr1i	146.30 (18)	O2—Sr1—C6—O1	−173.3 (2)
Sr1ii—Sr1—O2—Sr1i	145.59 (6)	Sr1i—Sr1—C6—O1	−149.89 (16)
C5—N1—C1—C2	0.3 (4)	Sr1ii—Sr1—C6—O1	5.87 (12)
N1—C1—C2—C3	−0.4 (4)	C3—C4—C7—O3	−0.7 (4)
N1—C1—C2—C6	177.0 (2)	C5—C4—C7—O3	177.5 (2)
C1—C2—C3—C4	0.2 (4)	C3—C4—C7—O4	−178.6 (2)
C6—C2—C3—C4	−177.1 (2)	C5—C4—C7—O4	−0.4 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O3ii	0.83	1.92	2.744 (3)	178
O1W—H1WB···O3iv	0.92	1.85	2.754 (3)	168
O2W—H2WA···O4iv	0.86	1.90	2.747 (3)	169
O2W—H2WB···O4iii	0.86	1.98	2.816 (3)	162
O3W—H3WA···O4v	0.93	1.95	2.863 (3)	168
O3W—H3WB···O4Wii	0.85	2.31	3.159 (4)	175
O4W—H4WA···N1vi	0.83	1.92	2.739 (4)	169
O4W—H4WB···O4vii	0.79	2.42	3.192 (4)	164
C3—H3A···O1Wii	0.95	2.40	3.324 (4)	164

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O3ii	0.83	1.92	2.744 (3)	178
O1W—H1WB⋯O3iii	0.92	1.85	2.754 (3)	168
O2W—H2WA⋯O4iii	0.86	1.90	2.747 (3)	169
O2W—H2WB⋯O4i	0.86	1.98	2.816 (3)	162
O3W—H3WA⋯O4iv	0.93	1.95	2.863 (3)	168
O3W—H3WB⋯O4Wii	0.85	2.31	3.159 (4)	175
O4W—H4WA⋯N1v	0.83	1.92	2.739 (4)	169
O4W—H4WB⋯O4vi	0.79	2.42	3.192 (4)	164
C3—H3A⋯O1Wii	0.95	2.40	3.324 (4)	164

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .