Diaqua-bis{2-[5-(2-pyrid-yl)-2H-tetra-zol-2-yl]acetato-κN,N}zinc(II).

The title compound, [Zn(C(8)H(6)N(5)O(2))(2)(H(2)O)(2)], was synthesized by hydro-thermal reaction of ZnBr(2) with 2-[5-(2-pyrid-yl)-2H-tetra-zol-2-yl]acetic acid. The Zn(II) atom lies on an inversion center in a distorted octa-hedral environment with two planar trans-related N,N'-chelating 2-[5-(2-pyrid-yl)-2H-tetra-zol-2-yl]acetic acid ligands in the equatorial plane and two water mol-ecules in the axial positions. In the crystal, O-H⋯O hydrogen bonds generate an infinite three-dimensional network.

Related literature

For the chemisty of tetra­zoles, see: Fu et al. (2008 ▶); Dai & Fu (2008 ▶); Wang et al. (2005 ▶); Wen (2008 ▶); Wittenberger & Donner (1993 ▶).

Experimental

Crystal data

[Zn(C8H6N5O2)2(H2O)2]

M = 509.76

Monoclinic,

a = 7.6407 (15) Å

b = 8.2583 (17) Å

c = 15.155 (3) Å

β = 97.17 (3)°

V = 948.8 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.36 mm−1

T = 298 K

0.35 × 0.25 × 0.20 mm

Data collection

Rigaku Mercury2 diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.762, T max = 0.841 (expected range = 0.690–0.762)

9600 measured reflections

2177 independent reflections

1984 reflections with I > 2σ(I)

R int = 0.031

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.075

S = 1.11

2177 reflections

151 parameters

H-atom parameters constrained

Δρmax = 0.25 e Å−3

Δρmin = −0.41 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶), ORTEP-3 for Windows (Farrugia, 1997 ▶) and XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809023940/dn2467sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809023940/dn2467Isup2.hkl

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

[Zn(C8H6N5O2)2(H2O)2]	F(000) = 520
Mr = 509.76	Dx = 1.784 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1984 reflections
a = 7.6407 (15) Å	θ = 3.6–27.5°
b = 8.2583 (17) Å	µ = 1.36 mm−1
c = 15.155 (3) Å	T = 298 K
β = 97.17 (3)°	Block, colorless
V = 948.8 (3) Å3	0.35 × 0.25 × 0.20 mm
Z = 2

Rigaku Mercury2 diffractometer	2177 independent reflections
Radiation source: fine-focus sealed tube	1984 reflections with I > 2σ(I)
graphite	Rint = 0.031
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5°, θmin = 3.6°
CCD profile fitting scans	h = −9→9
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −10→10
Tmin = 0.762, Tmax = 0.841	l = −19→19
9600 measured reflections

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) = 0.075	H-atom parameters constrained
S = 1.11	w = 1/[σ2(Fo2) + (0.0393P)2 + 0.3221P] where P = (Fo2 + 2Fc2)/3
2177 reflections	(Δ/σ)max < 0.001
151 parameters	Δρmax = 0.25 e Å−3
0 restraints	Δρmin = −0.41 e Å−3

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.

	x	y	z	Uiso*/Ueq
Zn1	0.5000	0.5000	0.5000	0.02160 (10)
N1	0.32018 (18)	0.61053 (17)	0.39557 (9)	0.0230 (3)
O1W	0.72023 (15)	0.59206 (14)	0.44676 (8)	0.0267 (3)
H1WA	0.7564	0.5199	0.4135	0.040*
H1WB	0.8013	0.6233	0.4865	0.040*
N5	0.45085 (17)	0.73160 (16)	0.55431 (9)	0.0212 (3)
O1	−0.0465 (2)	0.79027 (18)	0.07872 (9)	0.0417 (3)
N2	0.22867 (19)	0.57379 (18)	0.31894 (9)	0.0253 (3)
O2	0.16960 (18)	0.89846 (16)	0.17318 (8)	0.0353 (3)
N3	0.11283 (18)	0.68988 (17)	0.30393 (9)	0.0238 (3)
C5	0.3275 (2)	0.82286 (19)	0.50739 (10)	0.0211 (3)
C6	0.2532 (2)	0.74873 (19)	0.42345 (10)	0.0213 (3)
N4	0.12076 (19)	0.80232 (17)	0.36653 (9)	0.0260 (3)
C1	0.5300 (2)	0.7902 (2)	0.63096 (11)	0.0275 (4)
H1	0.6149	0.7271	0.6643	0.033*
C4	0.2795 (2)	0.9734 (2)	0.53507 (12)	0.0281 (4)
H4	0.1925	1.0336	0.5013	0.034*
C2	0.4912 (3)	0.9404 (2)	0.66288 (12)	0.0320 (4)
H2	0.5501	0.9787	0.7162	0.038*
C3	0.3640 (3)	1.0324 (2)	0.61438 (13)	0.0330 (4)
H3	0.3349	1.1339	0.6348	0.040*
C7	−0.0122 (2)	0.6946 (2)	0.22339 (11)	0.0303 (4)
H7A	−0.1255	0.7307	0.2384	0.036*
H7B	−0.0273	0.5858	0.1996	0.036*
C8	0.0445 (2)	0.8059 (2)	0.15154 (11)	0.0258 (3)

	U11	U22	U33	U12	U13	U23
Zn1	0.02190 (16)	0.02041 (15)	0.02109 (15)	0.00495 (9)	−0.00280 (10)	−0.00076 (9)
N1	0.0233 (7)	0.0239 (7)	0.0206 (6)	0.0030 (5)	−0.0022 (5)	0.0012 (5)
O1W	0.0250 (6)	0.0283 (6)	0.0263 (6)	0.0004 (5)	0.0008 (5)	−0.0052 (5)
N5	0.0203 (6)	0.0205 (6)	0.0221 (7)	0.0006 (5)	−0.0002 (5)	0.0001 (5)
O1	0.0499 (8)	0.0481 (9)	0.0238 (6)	0.0109 (7)	−0.0081 (6)	0.0047 (6)
N2	0.0269 (7)	0.0258 (7)	0.0213 (7)	0.0009 (6)	−0.0041 (5)	0.0027 (5)
O2	0.0390 (7)	0.0371 (7)	0.0304 (7)	−0.0054 (6)	0.0071 (5)	0.0062 (6)
N3	0.0234 (7)	0.0250 (7)	0.0211 (7)	−0.0008 (5)	−0.0043 (5)	0.0048 (5)
C5	0.0198 (7)	0.0216 (7)	0.0217 (8)	−0.0003 (6)	0.0018 (6)	0.0029 (6)
C6	0.0211 (7)	0.0211 (7)	0.0214 (8)	0.0005 (6)	0.0012 (6)	0.0044 (6)
N4	0.0254 (7)	0.0257 (7)	0.0253 (7)	0.0031 (6)	−0.0031 (5)	0.0032 (6)
C1	0.0249 (8)	0.0301 (9)	0.0258 (8)	−0.0007 (7)	−0.0034 (7)	−0.0010 (7)
C4	0.0293 (9)	0.0231 (8)	0.0317 (9)	0.0049 (7)	0.0035 (7)	0.0030 (7)
C2	0.0362 (10)	0.0319 (9)	0.0270 (9)	−0.0047 (8)	0.0002 (7)	−0.0069 (7)
C3	0.0430 (11)	0.0229 (8)	0.0342 (10)	0.0004 (7)	0.0089 (8)	−0.0060 (7)
C7	0.0284 (9)	0.0334 (9)	0.0254 (8)	−0.0047 (7)	−0.0109 (7)	0.0067 (7)
C8	0.0292 (8)	0.0260 (8)	0.0217 (8)	0.0103 (7)	0.0012 (6)	0.0034 (6)

Zn1—O1W	2.0974 (13)	N3—N4	1.324 (2)
Zn1—O1Wi	2.0974 (13)	N3—C7	1.453 (2)
Zn1—N5	2.1340 (14)	C5—C4	1.377 (2)
Zn1—N5i	2.1340 (14)	C5—C6	1.461 (2)
Zn1—N1i	2.1640 (14)	C6—N4	1.321 (2)
Zn1—N1	2.1640 (14)	C1—C2	1.377 (3)
N1—N2	1.3142 (19)	C1—H1	0.9300
N1—C6	1.341 (2)	C4—C3	1.380 (3)
O1W—H1WA	0.8486	C4—H4	0.9300
O1W—H1WB	0.8480	C2—C3	1.373 (3)
N5—C1	1.332 (2)	C2—H2	0.9300
N5—C5	1.339 (2)	C3—H3	0.9300
O1—C8	1.235 (2)	C7—C8	1.529 (2)
N2—N3	1.305 (2)	C7—H7A	0.9700
O2—C8	1.236 (2)	C7—H7B	0.9700
O1W—Zn1—O1Wi	180.0	N5—C5—C4	122.90 (15)
O1W—Zn1—N5	90.67 (5)	N5—C5—C6	113.44 (14)
O1Wi—Zn1—N5	89.33 (5)	C4—C5—C6	123.65 (15)
O1W—Zn1—N5i	89.33 (5)	N4—C6—N1	111.77 (14)
O1Wi—Zn1—N5i	90.67 (5)	N4—C6—C5	127.65 (15)
N5—Zn1—N5i	180.000 (1)	N1—C6—C5	120.58 (14)
O1W—Zn1—N1i	88.14 (5)	C6—N4—N3	101.29 (13)
O1Wi—Zn1—N1i	91.86 (5)	N5—C1—C2	122.66 (16)
N5—Zn1—N1i	102.84 (5)	N5—C1—H1	118.7
N5i—Zn1—N1i	77.16 (5)	C2—C1—H1	118.7
O1W—Zn1—N1	91.86 (5)	C5—C4—C3	118.07 (17)
O1Wi—Zn1—N1	88.14 (5)	C5—C4—H4	121.0
N5—Zn1—N1	77.16 (5)	C3—C4—H4	121.0
N5i—Zn1—N1	102.84 (5)	C3—C2—C1	118.66 (17)
N1i—Zn1—N1	180.0	C3—C2—H2	120.7
N2—N1—C6	107.04 (13)	C1—C2—H2	120.7
N2—N1—Zn1	140.18 (11)	C2—C3—C4	119.59 (17)
C6—N1—Zn1	111.18 (10)	C2—C3—H3	120.2
Zn1—O1W—H1WA	108.1	C4—C3—H3	120.2
Zn1—O1W—H1WB	112.8	N3—C7—C8	113.54 (14)
H1WA—O1W—H1WB	111.8	N3—C7—H7A	108.9
C1—N5—C5	118.12 (14)	C8—C7—H7A	108.9
C1—N5—Zn1	125.41 (11)	N3—C7—H7B	108.9
C5—N5—Zn1	116.46 (11)	C8—C7—H7B	108.9
N3—N2—N1	105.00 (13)	H7A—C7—H7B	107.7
N2—N3—N4	114.90 (13)	O1—C8—O2	129.21 (17)
N2—N3—C7	121.74 (15)	O1—C8—C7	113.30 (16)
N4—N3—C7	123.35 (14)	O2—C8—C7	117.48 (15)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O1ii	0.85	1.85	2.6891 (19)	172
O1W—H1WA···O2iii	0.85	1.80	2.6365 (17)	169

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WB⋯O1i	0.85	1.85	2.6891 (19)	172
O1W—H1WA⋯O2ii	0.85	1.80	2.6365 (17)	169

Symmetry codes: (i) ; (ii) .