Poly[μ-aqua-μ(4)-terephthalato-strontium].

In the title compound, [Sr(C(8)H(4)O(4))(H(2)O)](n), the Sr(II) atom exhibits coordination number eight, with six O atoms from four carboxylate groups (two bidentate and two monodentate) of terephthalate ligands and two water O atoms. The SrO(8) polyhedra are linked into inorganic chains by sharing three coplanar O atoms. These inorganic chains are extended along the b axis to form layers in the ab plane by O-C-O linking. Parallel layers are connected by terephthalic groups, forming a three-dimensional framework. O-H⋯O hydrogen-bonding inter-actions are observed.

Related literature

For hybrid inorganic-organic framework materials, see: Férey et al. (2008 ▶); Zhang et al. (2009 ▶).

Experimental

Crystal data

[Sr(C8H4O4)(H2O)]

M = 269.75

Orthorhombic,

a = 11.8724 (3) Å

b = 7.1308 (1) Å

c = 20.0592 (4) Å

V = 1698.21 (6) Å3

Z = 8

Mo Kα radiation

μ = 6.34 mm−1

T = 296 K

0.24 × 0.21 × 0.19 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.238, T max = 0.300

6767 measured reflections

1523 independent reflections

1205 reflections with I > 2σ(I)

R int = 0.043

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.062

S = 1.04

1523 reflections

133 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.36 e Å−3

Δρmin = −0.50 e Å−3

Data collection: APEX2 (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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 ▶.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810054486/bx2340sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810054486/bx2340Isup2.hkl

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

[Sr(C8H4O4)(H2O)]	F(000) = 1056
Mr = 269.75	Dx = 2.110 Mg m−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 1205 reflections
a = 11.8724 (3) Å	θ = 2.7–25.2°
b = 7.1308 (1) Å	µ = 6.34 mm−1
c = 20.0592 (4) Å	T = 296 K
V = 1698.21 (6) Å3	Block, yellow
Z = 8	0.24 × 0.21 × 0.19 mm

Bruker APEXII CCD diffractometer	1523 independent reflections
Radiation source: fine-focus sealed tube	1205 reflections with I > 2σ(I)
graphite	Rint = 0.043
phi and ω scans	θmax = 25.2°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −14→8
Tmin = 0.238, Tmax = 0.300	k = −8→8
6767 measured reflections	l = −16→23

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.062	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.0293P)2 + 0.3991P] where P = (Fo2 + 2Fc2)/3
1523 reflections	(Δ/σ)max = 0.001
133 parameters	Δρmax = 0.36 e Å−3
3 restraints	Δρmin = −0.50 e Å−3

Experimental. Aromatic H atoms were refined as riding atoms,with C—H=0.93Å and H atoms were calculated as Uiso(H) = 1.2Ueq(carrier C). The H atoms of water were fixed in the refinements, with Uiso(H)=1.5Ueq(carrier O)

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	0.93510 (3)	0.61190 (4)	0.736154 (15)	0.01731 (12)
O1	0.9182 (2)	0.2855 (3)	0.68486 (11)	0.0220 (6)
O5	1.1323 (2)	0.4455 (3)	0.72230 (11)	0.0244 (6)
C3	0.9508 (3)	0.2525 (5)	0.54589 (17)	0.0211 (8)
H3A	1.0068	0.3131	0.5701	0.025*
C7	0.7700 (3)	0.1036 (4)	0.54088 (16)	0.0214 (8)
H7A	0.7041	0.0651	0.5618	0.026*
C2	0.8539 (3)	0.1900 (4)	0.57787 (15)	0.0157 (7)
C1	0.8405 (3)	0.2083 (4)	0.65225 (16)	0.0174 (8)
C4	0.9639 (3)	0.2244 (4)	0.47790 (17)	0.0240 (9)
H4A	1.0285	0.2671	0.4566	0.029*
C6	0.7834 (3)	0.0740 (4)	0.47334 (15)	0.0213 (8)
H6A	0.7269	0.0147	0.4491	0.026*
C5	0.8814 (3)	0.1331 (4)	0.44164 (15)	0.0177 (8)
C8	0.8981 (3)	0.0856 (4)	0.36917 (17)	0.0209 (8)
O4	0.9836 (2)	0.1481 (3)	0.33885 (11)	0.0287 (6)
O3	0.8280 (2)	−0.0220 (4)	0.34186 (11)	0.0306 (6)
O2	0.7543 (2)	0.1373 (3)	0.67879 (11)	0.0244 (6)
H1	1.169 (2)	0.446 (5)	0.6868 (9)	0.037*
H2	1.165 (3)	0.505 (5)	0.7530 (11)	0.037*

	U11	U22	U33	U12	U13	U23
Sr1	0.01707 (19)	0.01812 (17)	0.0167 (2)	−0.00088 (15)	−0.00052 (14)	0.00049 (13)
O1	0.0225 (16)	0.0238 (13)	0.0197 (14)	−0.0034 (11)	−0.0046 (11)	−0.0034 (10)
O5	0.0202 (15)	0.0312 (13)	0.0217 (15)	−0.0025 (12)	0.0011 (11)	−0.0052 (11)
C3	0.018 (2)	0.0254 (17)	0.020 (2)	−0.0038 (16)	−0.0037 (16)	−0.0019 (14)
C7	0.018 (2)	0.0235 (17)	0.023 (2)	−0.0042 (17)	0.0020 (15)	−0.0003 (14)
C2	0.019 (2)	0.0128 (15)	0.0153 (18)	0.0005 (15)	−0.0006 (15)	−0.0004 (13)
C1	0.018 (2)	0.0125 (16)	0.021 (2)	0.0061 (15)	−0.0018 (16)	0.0023 (13)
C4	0.020 (2)	0.028 (2)	0.024 (2)	−0.0045 (16)	0.0041 (16)	0.0023 (16)
C6	0.022 (2)	0.0232 (17)	0.0189 (19)	−0.0050 (16)	−0.0033 (16)	−0.0031 (14)
C5	0.021 (2)	0.0184 (17)	0.0135 (18)	0.0028 (16)	−0.0005 (15)	0.0006 (13)
C8	0.025 (2)	0.0207 (18)	0.0173 (19)	0.0105 (17)	−0.0007 (16)	0.0036 (15)
O4	0.0312 (16)	0.0344 (15)	0.0207 (14)	−0.0004 (13)	0.0055 (12)	0.0060 (10)
O3	0.0283 (17)	0.0438 (16)	0.0197 (14)	−0.0007 (13)	−0.0025 (11)	−0.0107 (11)
O2	0.0207 (15)	0.0352 (14)	0.0172 (13)	−0.0034 (11)	0.0028 (11)	0.0004 (10)

Sr1—O4i	2.475 (2)	C3—H3A	0.9300
Sr1—O2ii	2.533 (2)	C7—C6	1.380 (4)
Sr1—O1	2.553 (2)	C7—C2	1.386 (5)
Sr1—O3iii	2.554 (2)	C7—H7A	0.9300
Sr1—O5	2.639 (3)	C2—C1	1.506 (4)
Sr1—O5iv	2.645 (2)	C1—O2	1.259 (4)
Sr1—O1iv	2.660 (2)	C4—C5	1.383 (5)
Sr1—O4iii	2.830 (2)	C4—H4A	0.9300
Sr1—C8iii	3.049 (3)	C6—C5	1.391 (5)
Sr1—Sr1iv	3.9237 (3)	C6—H6A	0.9300
Sr1—Sr1v	3.9237 (3)	C5—C8	1.506 (4)
Sr1—H2	2.86 (3)	C8—O3	1.257 (4)
O1—C1	1.258 (4)	C8—O4	1.265 (4)
O1—Sr1v	2.660 (2)	C8—Sr1vi	3.049 (3)
O5—Sr1v	2.645 (2)	O4—Sr1i	2.475 (2)
O5—H1	0.84 (3)	O4—Sr1vi	2.830 (2)
O5—H2	0.84 (3)	O3—Sr1vi	2.554 (2)
C3—C4	1.387 (4)	O2—Sr1vii	2.533 (2)
C3—C2	1.391 (5)
O4i—Sr1—O2ii	91.19 (8)	Sr1iv—Sr1—Sr1v	130.650 (17)
O4i—Sr1—O1	114.60 (7)	O4i—Sr1—H2	83.3 (7)
O2ii—Sr1—O1	79.18 (7)	O2ii—Sr1—H2	157.2 (3)
O4i—Sr1—O3iii	150.75 (8)	O1—Sr1—H2	83.1 (5)
O2ii—Sr1—O3iii	87.30 (8)	O3iii—Sr1—H2	108.1 (6)
O1—Sr1—O3iii	93.81 (8)	O5—Sr1—H2	17.1 (3)
O4i—Sr1—O5	84.31 (8)	O5iv—Sr1—H2	119.5 (5)
O2ii—Sr1—O5	140.53 (7)	O1iv—Sr1—H2	55.1 (4)
O1—Sr1—O5	67.51 (7)	O4iii—Sr1—H2	62.9 (7)
O3iii—Sr1—O5	114.60 (8)	C8iii—Sr1—H2	84.9 (6)
O4i—Sr1—O5iv	71.78 (7)	Sr1iv—Sr1—H2	81.4 (6)
O2ii—Sr1—O5iv	79.06 (7)	Sr1v—Sr1—H2	50.6 (6)
O1—Sr1—O5iv	157.43 (8)	C1—O1—Sr1	131.8 (2)
O3iii—Sr1—O5iv	79.26 (8)	C1—O1—Sr1v	125.89 (19)
O5—Sr1—O5iv	134.90 (7)	Sr1—O1—Sr1v	97.63 (7)
O4i—Sr1—O1iv	77.57 (8)	Sr1—O5—Sr1v	95.90 (8)
O2ii—Sr1—O1iv	144.96 (7)	Sr1—O5—H1	124 (3)
O1—Sr1—O1iv	135.71 (6)	Sr1v—O5—H1	116 (2)
O3iii—Sr1—O1iv	87.05 (8)	Sr1—O5—H2	96 (2)
O5—Sr1—O1iv	72.00 (7)	Sr1v—O5—H2	111 (2)
O5iv—Sr1—O1iv	65.91 (7)	H1—O5—H2	111.8 (18)
O4i—Sr1—O4iii	144.69 (3)	C4—C3—C2	120.0 (3)
O2ii—Sr1—O4iii	123.93 (8)	C4—C3—H3A	120.0
O1—Sr1—O4iii	73.27 (7)	C2—C3—H3A	120.0
O3iii—Sr1—O4iii	48.14 (8)	C6—C7—C2	120.7 (3)
O5—Sr1—O4iii	66.54 (7)	C6—C7—H7A	119.6
O5iv—Sr1—O4iii	114.92 (7)	C2—C7—H7A	119.6
O1iv—Sr1—O4iii	74.82 (7)	C7—C2—C3	119.3 (3)
O4i—Sr1—C8iii	155.18 (9)	C7—C2—C1	119.5 (3)
O2ii—Sr1—C8iii	107.62 (9)	C3—C2—C1	121.1 (3)
O1—Sr1—C8iii	85.42 (8)	O1—C1—O2	123.5 (3)
O3iii—Sr1—C8iii	23.91 (9)	O1—C1—C2	118.4 (3)
O5—Sr1—C8iii	90.71 (9)	O2—C1—C2	118.0 (3)
O5iv—Sr1—C8iii	95.51 (8)	C5—C4—C3	120.4 (3)
O1iv—Sr1—C8iii	77.77 (8)	C5—C4—H4A	119.8
O4iii—Sr1—C8iii	24.48 (9)	C3—C4—H4A	119.8
O4i—Sr1—Sr1iv	45.92 (5)	C7—C6—C5	119.9 (3)
O2ii—Sr1—Sr1iv	110.37 (5)	C7—C6—H6A	120.1
O1—Sr1—Sr1iv	156.42 (6)	C5—C6—H6A	120.1
O3iii—Sr1—Sr1iv	107.83 (6)	C4—C5—C6	119.7 (3)
O5—Sr1—Sr1iv	94.30 (5)	C4—C5—C8	121.3 (3)
O5iv—Sr1—Sr1iv	42.00 (6)	C6—C5—C8	118.9 (3)
O1iv—Sr1—Sr1iv	40.16 (5)	O3—C8—O4	122.5 (3)
O4iii—Sr1—Sr1iv	114.35 (5)	O3—C8—C5	118.1 (3)
C8iii—Sr1—Sr1iv	110.64 (6)	O4—C8—C5	119.4 (3)
O4i—Sr1—Sr1v	124.15 (6)	O3—C8—Sr1vi	55.42 (17)
O2ii—Sr1—Sr1v	118.56 (5)	O4—C8—Sr1vi	68.04 (18)
O1—Sr1—Sr1v	42.22 (5)	C5—C8—Sr1vi	165.4 (2)
O3iii—Sr1—Sr1v	81.37 (6)	C8—O4—Sr1i	148.1 (2)
O5—Sr1—Sr1v	42.11 (5)	C8—O4—Sr1vi	87.5 (2)
O5iv—Sr1—Sr1v	153.08 (5)	Sr1i—O4—Sr1vi	95.16 (7)
O1iv—Sr1—Sr1v	94.67 (5)	C8—O3—Sr1vi	100.7 (2)
O4iii—Sr1—Sr1v	38.92 (5)	C1—O2—Sr1vii	160.4 (2)
C8iii—Sr1—Sr1v	60.86 (7)
O4i—Sr1—O1—C1	−89.6 (3)	C4—C3—C2—C1	176.3 (3)
O2ii—Sr1—O1—C1	−3.3 (3)	Sr1—O1—C1—O2	−80.0 (4)
O3iii—Sr1—O1—C1	83.2 (3)	Sr1v—O1—C1—O2	70.1 (4)
O5—Sr1—O1—C1	−161.7 (3)	Sr1—O1—C1—C2	103.5 (3)
O5iv—Sr1—O1—C1	12.3 (4)	Sr1v—O1—C1—C2	−106.4 (3)
O1iv—Sr1—O1—C1	172.9 (3)	C7—C2—C1—O1	179.3 (3)
O4iii—Sr1—O1—C1	127.3 (3)	C3—C2—C1—O1	1.6 (5)
C8iii—Sr1—O1—C1	105.6 (3)	C7—C2—C1—O2	2.6 (4)
Sr1iv—Sr1—O1—C1	−119.9 (3)	C3—C2—C1—O2	−175.2 (3)
Sr1v—Sr1—O1—C1	155.9 (3)	C2—C3—C4—C5	−0.5 (5)
O4i—Sr1—O1—Sr1v	114.47 (9)	C2—C7—C6—C5	−0.7 (5)
O2ii—Sr1—O1—Sr1v	−159.22 (9)	C3—C4—C5—C6	1.8 (5)
O3iii—Sr1—O1—Sr1v	−72.71 (8)	C3—C4—C5—C8	−174.5 (3)
O5—Sr1—O1—Sr1v	42.38 (7)	C7—C6—C5—C4	−1.2 (5)
O5iv—Sr1—O1—Sr1v	−143.65 (15)	C7—C6—C5—C8	175.1 (3)
O1iv—Sr1—O1—Sr1v	16.97 (6)	C4—C5—C8—O3	169.2 (3)
O4iii—Sr1—O1—Sr1v	−28.62 (7)	C6—C5—C8—O3	−7.0 (4)
C8iii—Sr1—O1—Sr1v	−50.29 (9)	C4—C5—C8—O4	−7.9 (5)
Sr1iv—Sr1—O1—Sr1v	84.17 (13)	C6—C5—C8—O4	175.8 (3)
O4i—Sr1—O5—Sr1v	−162.10 (8)	C4—C5—C8—Sr1vi	109.6 (10)
O2ii—Sr1—O5—Sr1v	−77.17 (13)	C6—C5—C8—Sr1vi	−66.7 (11)
O1—Sr1—O5—Sr1v	−42.49 (7)	O3—C8—O4—Sr1i	84.8 (5)
O3iii—Sr1—O5—Sr1v	41.17 (9)	C5—C8—O4—Sr1i	−98.2 (5)
O5iv—Sr1—O5—Sr1v	140.77 (9)	Sr1vi—C8—O4—Sr1i	95.7 (4)
O1iv—Sr1—O5—Sr1v	119.15 (8)	O3—C8—O4—Sr1vi	−11.0 (3)
O4iii—Sr1—O5—Sr1v	38.30 (6)	C5—C8—O4—Sr1vi	166.1 (3)
C8iii—Sr1—O5—Sr1v	42.26 (8)	O4—C8—O3—Sr1vi	12.4 (4)
Sr1iv—Sr1—O5—Sr1v	153.01 (5)	C5—C8—O3—Sr1vi	−164.7 (2)
C6—C7—C2—C3	2.0 (5)	O1—C1—O2—Sr1vii	74.7 (7)
C6—C7—C2—C1	−175.8 (3)	C2—C1—O2—Sr1vii	−108.7 (6)
C4—C3—C2—C7	−1.4 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H1···O3viii	0.84 (3)	2.03 (4)	2.711 (3)	137 (3)
O5—H2···O2iv	0.84 (3)	1.92 (3)	2.761 (3)	178 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H1⋯O3i	0.84 (3)	2.03 (4)	2.711 (3)	137 (3)
O5—H2⋯O2ii	0.84 (3)	1.92 (3)	2.761 (3)	178 (3)

Symmetry codes: (i) ; (ii) .