catena-Poly[(diaqua-strontium)-bis-{μ-5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zolido}].

In the title complex polymer, [Sr(C(10)H(7)N(6))(2)(H(2)O)(2)](n), the Sr(II) atom lies on an inversion centre and is coordinated by four N atoms from two bidentate bridging trans-related 5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zolide ligands [Sr-N = 2.387 (4) Å for the tetrazolide moiety and Sr-N = 2.273 (5) Å for the imidazole moiety], and by two O atoms from water mol-ecules [Sr-O = 2.464 (4) Å], giving a distorted octa-hedral coordination. Pairs of ligand bridges link the complex units, forming chains which extend along [111] and are inter-associated through O(water)-H⋯N hydrogen bonds, giving a two-dimensional network structure parallel to (001). Weak π-π stacking inter-actions between the benzene and imidazole rings are also present [minimum ring centroid separation = 3.691 (4) Å].

Related literature

For our previous work on imidazole derivatives as ligands, see: Tong et al. (2011 ▶); Li et al. (2010 ▶). Wang et al. (2010 ▶). For related structures, see: Huang et al. (2009 ▶); Cheng (2011 ▶).

Experimental

Crystal data

[Sr(C10H7N6)2(H2O)2]

M = 546.08

Triclinic,

a = 7.6210 (6) Å

b = 8.0589 (7) Å

c = 9.1641 (9) Å

α = 102.783 (1)°

β = 97.544 (1)°

γ = 106.036 (2)°

V = 516.29 (8) Å3

Z = 1

Mo Kα radiation

μ = 2.66 mm−1

T = 298 K

0.37 × 0.30 × 0.21 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.439, T max = 0.605

2616 measured reflections

1789 independent reflections

1756 reflections with I > 2σ(I)

R int = 0.013

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.118

S = 1.17

1789 reflections

161 parameters

H-atom parameters constrained

Δρmax = 0.79 e Å−3

Δρmin = −0.43 e Å−3

Data collection: SMART (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: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812013347/zs2191sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812013347/zs2191Isup2.hkl

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

[Sr(C10H7N6)2(H2O)2]	Z = 1
Mr = 546.08	F(000) = 276
Triclinic, P1	Dx = 1.756 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.6210 (6) Å	Cell parameters from 2869 reflections
b = 8.0589 (7) Å	θ = 2.8–28.3°
c = 9.1641 (9) Å	µ = 2.66 mm−1
α = 102.783 (1)°	T = 298 K
β = 97.544 (1)°	Block, colourless
γ = 106.036 (2)°	0.37 × 0.30 × 0.21 mm
V = 516.29 (8) Å3

Bruker SMART CCD area-detector diffractometer	1789 independent reflections
Radiation source: fine-focus sealed tube	1756 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.013
φ and ω scans	θmax = 25.0°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −9→9
Tmin = 0.439, Tmax = 0.605	k = −9→7
2616 measured reflections	l = −10→9

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036	H-atom parameters constrained
wR(F2) = 0.118	w = 1/[σ2(Fo2) + (0.0473P)2 + 1.6581P] where P = (Fo2 + 2Fc2)/3
S = 1.17	(Δ/σ)max < 0.001
1789 reflections	Δρmax = 0.79 e Å−3
161 parameters	Δρmin = −0.43 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.260 (15)

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

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	0.50000	0.50000	0.50000	0.0271 (2)
O1	0.3110 (6)	0.2631 (5)	0.5968 (5)	0.0511 (12)
N1	−0.0566 (7)	−0.7449 (6)	−0.3419 (5)	0.0468 (16)
N2	−0.2033 (7)	−0.8777 (6)	−0.4402 (6)	0.0478 (16)
N3	−0.3273 (6)	−0.8089 (6)	−0.4930 (6)	0.0480 (16)
N4	−0.2656 (6)	−0.6290 (6)	−0.4306 (5)	0.0451 (14)
N5	0.3031 (6)	0.1033 (6)	0.0479 (5)	0.0411 (12)
N6	0.4352 (6)	0.3262 (6)	0.2555 (5)	0.0435 (14)
C1	−0.0992 (7)	−0.5942 (7)	−0.3381 (6)	0.0402 (17)
C2	0.0161 (7)	−0.4150 (7)	−0.2417 (6)	0.0418 (17)
C3	0.1352 (8)	−0.3925 (8)	−0.1057 (7)	0.0477 (17)
C4	0.2324 (8)	−0.2232 (7)	−0.0114 (7)	0.0481 (17)
C5	0.2105 (7)	−0.0735 (7)	−0.0516 (6)	0.0403 (17)
C6	0.0955 (8)	−0.0935 (7)	−0.1875 (6)	0.0473 (17)
C7	−0.0003 (8)	−0.2634 (7)	−0.2825 (6)	0.0454 (17)
C8	0.3753 (8)	0.1501 (7)	0.1989 (6)	0.0433 (17)
C9	0.4015 (8)	0.3956 (7)	0.1358 (6)	0.0460 (17)
C10	0.3208 (8)	0.2604 (7)	0.0071 (6)	0.0475 (17)
H1C	0.20900	0.27310	0.61930	0.0610*
H1D	0.29230	0.15410	0.55030	0.0610*
H3	0.14980	−0.49270	−0.07760	0.0580*
H4	0.31260	−0.21000	0.07910	0.0570*
H6	0.08210	0.00710	−0.21560	0.0570*
H7	−0.07670	−0.27600	−0.37480	0.0540*
H8	0.38200	0.06900	0.25590	0.0520*
H9	0.42970	0.51710	0.14180	0.0550*
H10	0.28420	0.27160	−0.09020	0.0570*

	U11	U22	U33	U12	U13	U23
Sr1	0.0303 (4)	0.0239 (4)	0.0238 (4)	0.0093 (2)	0.0006 (2)	0.0018 (2)
O1	0.049 (2)	0.043 (2)	0.061 (2)	0.0155 (17)	0.0138 (19)	0.0107 (18)
N1	0.046 (3)	0.043 (2)	0.050 (3)	0.016 (2)	0.007 (2)	0.009 (2)
N2	0.049 (3)	0.036 (2)	0.054 (3)	0.013 (2)	0.007 (2)	0.006 (2)
N3	0.044 (3)	0.038 (2)	0.057 (3)	0.012 (2)	0.004 (2)	0.008 (2)
N4	0.044 (2)	0.036 (2)	0.049 (3)	0.0105 (19)	0.004 (2)	0.0048 (19)
N5	0.045 (2)	0.040 (2)	0.037 (2)	0.0126 (19)	0.0065 (19)	0.0099 (18)
N6	0.048 (3)	0.039 (2)	0.039 (2)	0.012 (2)	0.0053 (19)	0.0061 (19)
C1	0.039 (3)	0.041 (3)	0.041 (3)	0.015 (2)	0.008 (2)	0.009 (2)
C2	0.039 (3)	0.044 (3)	0.042 (3)	0.014 (2)	0.010 (2)	0.009 (2)
C3	0.049 (3)	0.042 (3)	0.051 (3)	0.018 (2)	0.001 (3)	0.011 (2)
C4	0.049 (3)	0.046 (3)	0.045 (3)	0.017 (2)	−0.002 (2)	0.008 (2)
C5	0.040 (3)	0.042 (3)	0.038 (3)	0.012 (2)	0.010 (2)	0.009 (2)
C6	0.055 (3)	0.039 (3)	0.044 (3)	0.010 (2)	0.004 (2)	0.013 (2)
C7	0.048 (3)	0.044 (3)	0.038 (3)	0.009 (2)	0.003 (2)	0.009 (2)
C8	0.051 (3)	0.039 (3)	0.039 (3)	0.015 (2)	0.005 (2)	0.010 (2)
C9	0.056 (3)	0.039 (3)	0.042 (3)	0.013 (2)	0.008 (2)	0.013 (2)
C10	0.061 (3)	0.041 (3)	0.038 (3)	0.013 (3)	0.006 (2)	0.012 (2)

Sr1—O1	2.464 (4)	N6—C9	1.363 (7)
Sr1—N6	2.273 (4)	C1—C2	1.473 (8)
Sr1—N4i	2.387 (5)	C2—C7	1.387 (8)
Sr1—N4ii	2.387 (5)	C2—C3	1.386 (8)
Sr1—O1iii	2.464 (4)	C3—C4	1.382 (9)
Sr1—N6iii	2.273 (4)	C4—C5	1.382 (8)
O1—H1C	0.8500	C5—C6	1.375 (8)
O1—H1D	0.8500	C6—C7	1.385 (8)
N1—N2	1.362 (7)	C9—C10	1.352 (8)
N1—C1	1.336 (8)	C3—H3	0.9300
N2—N3	1.313 (7)	C4—H4	0.9300
N3—N4	1.355 (7)	C6—H6	0.9300
N4—C1	1.350 (7)	C7—H7	0.9300
N5—C8	1.347 (7)	C8—H8	0.9300
N5—C10	1.375 (7)	C9—H9	0.9300
N5—C5	1.435 (7)	C10—H10	0.9300
N6—C8	1.321 (7)
O1—Sr1—N6	94.69 (16)	N1—C1—N4	110.9 (5)
O1—Sr1—N4i	81.30 (16)	N4—C1—C2	124.4 (5)
O1—Sr1—N4ii	98.70 (16)	N1—C1—C2	124.7 (5)
O1—Sr1—O1iii	180.00	C3—C2—C7	118.4 (5)
O1—Sr1—N6iii	85.31 (16)	C1—C2—C7	119.8 (5)
N4i—Sr1—N6	90.56 (16)	C1—C2—C3	121.7 (5)
N4ii—Sr1—N6	89.44 (16)	C2—C3—C4	120.9 (6)
O1iii—Sr1—N6	85.31 (16)	C3—C4—C5	120.0 (6)
N6—Sr1—N6iii	180.00	N5—C5—C4	121.0 (5)
N4i—Sr1—N4ii	180.00	N5—C5—C6	119.2 (5)
O1iii—Sr1—N4i	98.70 (16)	C4—C5—C6	119.8 (5)
N4i—Sr1—N6iii	89.44 (16)	C5—C6—C7	120.0 (5)
O1iii—Sr1—N4ii	81.30 (16)	C2—C7—C6	120.9 (5)
N4ii—Sr1—N6iii	90.56 (16)	N5—C8—N6	111.2 (5)
O1iii—Sr1—N6iii	94.69 (16)	N6—C9—C10	109.4 (5)
H1C—O1—H1D	108.00	N5—C10—C9	106.7 (5)
Sr1—O1—H1D	119.00	C2—C3—H3	120.00
Sr1—O1—H1C	118.00	C4—C3—H3	120.00
N2—N1—C1	105.0 (5)	C3—C4—H4	120.00
N1—N2—N3	109.8 (5)	C5—C4—H4	120.00
N2—N3—N4	108.9 (5)	C5—C6—H6	120.00
N3—N4—C1	105.5 (5)	C7—C6—H6	120.00
Sr1iv—N4—N3	110.5 (3)	C2—C7—H7	120.00
Sr1iv—N4—C1	143.5 (4)	C6—C7—H7	120.00
C8—N5—C10	106.5 (5)	N5—C8—H8	124.00
C5—N5—C8	128.0 (5)	N6—C8—H8	124.00
C5—N5—C10	125.3 (4)	N6—C9—H9	125.00
Sr1—N6—C8	131.1 (4)	C10—C9—H9	125.00
Sr1—N6—C9	120.4 (4)	N5—C10—H10	127.00
C8—N6—C9	106.2 (4)	C9—C10—H10	127.00
O1—Sr1—N6—C8	−20.5 (5)	C10—N5—C8—N6	0.7 (7)
O1—Sr1—N6—C9	139.5 (4)	C5—N5—C10—C9	174.7 (5)
N4i—Sr1—N6—C8	60.8 (5)	C8—N5—C10—C9	−0.6 (7)
N4i—Sr1—N6—C9	−139.2 (4)	Sr1—N6—C8—N5	161.7 (4)
N4ii—Sr1—N6—C8	−119.2 (5)	C9—N6—C8—N5	−0.5 (7)
N4ii—Sr1—N6—C9	40.8 (4)	Sr1—N6—C9—C10	−164.3 (4)
O1iii—Sr1—N6—C8	159.5 (5)	C8—N6—C9—C10	0.1 (7)
O1iii—Sr1—N6—C9	−40.5 (4)	N1—C1—C2—C3	−26.5 (9)
C1—N1—N2—N3	0.3 (6)	N1—C1—C2—C7	156.8 (6)
N2—N1—C1—N4	−0.3 (6)	N4—C1—C2—C3	151.0 (6)
N2—N1—C1—C2	177.6 (5)	N4—C1—C2—C7	−25.6 (8)
N1—N2—N3—N4	−0.1 (6)	C1—C2—C3—C4	−175.4 (6)
N2—N3—N4—C1	−0.1 (6)	C7—C2—C3—C4	1.3 (9)
N2—N3—N4—Sr1iv	−173.6 (4)	C1—C2—C7—C6	174.8 (5)
N3—N4—C1—N1	0.2 (6)	C3—C2—C7—C6	−2.0 (9)
N3—N4—C1—C2	−177.6 (5)	C2—C3—C4—C5	0.5 (9)
Sr1iv—N4—C1—N1	170.0 (4)	C3—C4—C5—N5	177.0 (5)
Sr1iv—N4—C1—C2	−7.8 (10)	C3—C4—C5—C6	−1.7 (9)
C8—N5—C5—C4	−19.4 (9)	N5—C5—C6—C7	−177.7 (5)
C8—N5—C5—C6	159.3 (6)	C4—C5—C6—C7	1.0 (9)
C10—N5—C5—C4	166.4 (6)	C5—C6—C7—C2	0.8 (9)
C10—N5—C5—C6	−14.9 (8)	N6—C9—C10—N5	0.3 (7)
C5—N5—C8—N6	−174.4 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1C···N1v	0.85	2.07	2.915 (7)	171
O1—H1D···N2vi	0.85	2.10	2.948 (6)	171

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1C⋯N1i	0.85	2.07	2.915 (7)	171
O1—H1D⋯N2ii	0.85	2.10	2.948 (6)	171

Symmetry codes: (i) ; (ii) .