Diaqua-bis-[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-κN]zinc.

The title mononuclear complex, [Zn(C(11)H(7)N(6))(2)(H(2)O)(2)], is composed of one Zn(II) ion, two deprotonated ppt ligands [Hppt = 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole] and two coordinating water mol-ecules. The asymmetric unit consists of one half-mol-ecule that is completed by application of a centre of symmetry. The Zn(II) atom is six-coordinated in an octa-hedral environment, surrounded by two O atoms in the axial positions and four N atoms in the equatorial plane. Adjacent mononuclear units are further linked via O-H⋯N hydrogen-bonding inter-actions, forming a two-dimensional network along (100).

Related literature

For the use of multidentate ligands containing N-donor heterocyclic groups in the preparation of metal complexes, see: Du et al. (2006 ▶); Li et al. (2010 ▶, 2011 ▶); Wang et al. (2012 ▶). For crystal structures based on the 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole ligand, see: Liu et al. (2009 ▶).

Experimental

Crystal data

[Zn(C11H7N6)2(H2O)2]

M = 547.85

Monoclinic,

a = 10.568 (10) Å

b = 12.574 (11) Å

c = 9.373 (8) Å

β = 114.483 (14)°

V = 1133.5 (17) Å3

Z = 2

Mo Kα radiation

μ = 1.13 mm−1

T = 296 K

0.28 × 0.22 × 0.20 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 1996 ▶) T min = 0.742, T max = 0.805

5516 measured reflections

1995 independent reflections

1476 reflections with I > 2σ(I)

R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.100

S = 1.13

1995 reflections

170 parameters

H-atom parameters constrained

Δρmax = 0.78 e Å−3

Δρmin = −1.16 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: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812002061/vm2152sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812002061/vm2152Isup2.hkl

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

[Zn(C11H7N6)2(H2O)2]	F(000) = 560
Mr = 547.85	Dx = 1.605 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2124 reflections
a = 10.568 (10) Å	θ = 2.1–27.2°
b = 12.574 (11) Å	µ = 1.13 mm−1
c = 9.373 (8) Å	T = 296 K
β = 114.483 (14)°	Block, colourless
V = 1133.5 (17) Å3	0.28 × 0.22 × 0.20 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	1995 independent reflections
Radiation source: fine-focus sealed tube	1476 reflections with I > 2σ(I)
graphite	Rint = 0.032
phi and ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 1996)	h = −9→12
Tmin = 0.742, Tmax = 0.805	k = −12→14
5516 measured reflections	l = −11→8

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)] = 0.035	H-atom parameters constrained
wR(F2) = 0.100	w = 1/[σ2(Fo2) + (0.0319P)2 + 1.4706P] where P = (Fo2 + 2Fc2)/3
S = 1.13	(Δ/σ)max < 0.001
1995 reflections	Δρmax = 0.78 e Å−3
170 parameters	Δρmin = −1.16 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: 0.0049 (8)

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
Zn1	1.0000	0.0000	1.0000	0.0345 (2)
O1	0.8507 (3)	0.03619 (18)	1.1088 (3)	0.0401 (7)
H1A	0.8598	−0.0073	1.1819	0.060*
H1B	0.8382	0.1011	1.1252	0.060*
N1	1.0865 (3)	0.1612 (2)	1.0734 (3)	0.0289 (7)
N2	1.1330 (4)	0.3772 (2)	1.1491 (3)	0.0373 (8)
N3	0.8842 (3)	0.0902 (2)	0.8093 (3)	0.0315 (7)
N4	0.7855 (3)	0.0703 (2)	0.6615 (3)	0.0339 (8)
N5	0.8335 (3)	0.2478 (2)	0.6850 (3)	0.0279 (7)
N6	0.4516 (4)	0.1950 (3)	0.1161 (4)	0.0556 (10)
C1	1.1805 (4)	0.1930 (3)	1.2132 (4)	0.0335 (9)
H1	1.2312	0.1424	1.2872	0.040*
C2	1.2040 (4)	0.3003 (3)	1.2501 (4)	0.0370 (9)
H2	1.2712	0.3196	1.3481	0.044*
C3	1.0395 (4)	0.3452 (3)	1.0079 (4)	0.0346 (10)
H3	0.9898	0.3963	0.9342	0.042*
C4	1.0145 (4)	0.2375 (3)	0.9682 (3)	0.0270 (8)
C5	0.9116 (4)	0.1956 (2)	0.8199 (3)	0.0269 (8)
C6	0.7575 (4)	0.1661 (2)	0.5912 (4)	0.0286 (8)
C7	0.6541 (4)	0.1783 (3)	0.4281 (4)	0.0325 (9)
C8	0.6080 (4)	0.2768 (3)	0.3576 (4)	0.0385 (10)
H8	0.6421	0.3394	0.4131	0.046*
C9	0.5105 (5)	0.2796 (3)	0.2035 (4)	0.0462 (11)
H9	0.4840	0.3461	0.1573	0.055*
C10	0.4974 (6)	0.1014 (4)	0.1848 (5)	0.0703 (16)
H10	0.4603	0.0403	0.1264	0.084*
C11	0.5966 (5)	0.0888 (3)	0.3376 (4)	0.0611 (14)
H11	0.6241	0.0212	0.3788	0.073*

	U11	U22	U33	U12	U13	U23
Zn1	0.0508 (4)	0.0163 (3)	0.0241 (3)	0.0012 (3)	0.0031 (3)	0.0024 (2)
O1	0.064 (2)	0.0205 (12)	0.0351 (13)	0.0068 (12)	0.0202 (13)	0.0035 (10)
N1	0.037 (2)	0.0235 (15)	0.0227 (14)	0.0021 (13)	0.0087 (13)	−0.0003 (11)
N2	0.048 (2)	0.0283 (16)	0.0275 (15)	−0.0072 (14)	0.0081 (14)	−0.0059 (12)
N3	0.044 (2)	0.0180 (15)	0.0244 (14)	−0.0005 (13)	0.0063 (13)	0.0009 (11)
N4	0.046 (2)	0.0230 (15)	0.0229 (14)	−0.0020 (14)	0.0039 (13)	0.0004 (11)
N5	0.0378 (19)	0.0204 (14)	0.0219 (13)	0.0003 (13)	0.0089 (13)	0.0017 (11)
N6	0.058 (3)	0.067 (3)	0.0285 (17)	−0.003 (2)	0.0046 (16)	0.0041 (17)
C1	0.037 (2)	0.033 (2)	0.0236 (17)	0.0025 (17)	0.0055 (16)	0.0005 (14)
C2	0.044 (3)	0.036 (2)	0.0243 (16)	−0.0060 (18)	0.0069 (16)	−0.0065 (15)
C3	0.050 (3)	0.0229 (18)	0.0250 (16)	−0.0016 (16)	0.0094 (18)	0.0020 (14)
C4	0.039 (2)	0.0207 (17)	0.0214 (16)	0.0010 (15)	0.0123 (15)	0.0009 (12)
C5	0.039 (2)	0.0180 (16)	0.0228 (16)	0.0014 (15)	0.0116 (15)	0.0009 (13)
C6	0.037 (2)	0.0223 (17)	0.0244 (16)	−0.0002 (15)	0.0103 (15)	0.0013 (13)
C7	0.042 (2)	0.0292 (19)	0.0235 (16)	−0.0015 (17)	0.0115 (16)	0.0006 (14)
C8	0.047 (3)	0.033 (2)	0.0306 (18)	0.0029 (18)	0.0116 (18)	0.0024 (15)
C9	0.047 (3)	0.052 (3)	0.034 (2)	0.009 (2)	0.0109 (19)	0.0141 (18)
C10	0.090 (4)	0.054 (3)	0.036 (2)	−0.018 (3)	−0.005 (2)	−0.008 (2)
C11	0.088 (4)	0.034 (2)	0.037 (2)	−0.009 (2)	0.001 (2)	0.0009 (18)

Zn1—N3	2.040 (3)	N6—C9	1.329 (5)
Zn1—N3i	2.040 (3)	N6—C10	1.332 (6)
Zn1—N1i	2.212 (3)	C1—C2	1.390 (5)
Zn1—N1	2.212 (3)	C1—H1	0.9300
Zn1—O1	2.252 (3)	C2—H2	0.9300
Zn1—O1i	2.252 (3)	C3—C4	1.401 (5)
O1—H1A	0.8501	C3—H3	0.9300
O1—H1B	0.8502	C4—C5	1.463 (5)
N1—C1	1.336 (4)	C6—C7	1.474 (5)
N1—C4	1.361 (4)	C7—C11	1.388 (5)
N2—C2	1.343 (5)	C7—C8	1.393 (5)
N2—C3	1.343 (4)	C8—C9	1.385 (5)
N3—C5	1.352 (4)	C8—H8	0.9300
N3—N4	1.368 (4)	C9—H9	0.9300
N4—C6	1.346 (4)	C10—C11	1.390 (6)
N5—C5	1.359 (4)	C10—H10	0.9300
N5—C6	1.375 (4)	C11—H11	0.9300
N3—Zn1—N3i	180.00 (12)	N2—C2—C1	122.2 (3)
N3—Zn1—N1i	102.48 (11)	N2—C2—H2	118.9
N3i—Zn1—N1i	77.52 (11)	C1—C2—H2	118.9
N3—Zn1—N1	77.52 (11)	N2—C3—C4	122.1 (3)
N3i—Zn1—N1	102.48 (11)	N2—C3—H3	118.9
N1i—Zn1—N1	180.0	C4—C3—H3	118.9
N3—Zn1—O1	90.35 (12)	N1—C4—C3	120.1 (3)
N3i—Zn1—O1	89.65 (12)	N1—C4—C5	114.0 (3)
N1i—Zn1—O1	92.83 (11)	C3—C4—C5	125.8 (3)
N1—Zn1—O1	87.17 (11)	N3—C5—N5	112.2 (3)
N3—Zn1—O1i	89.65 (12)	N3—C5—C4	118.4 (3)
N3i—Zn1—O1i	90.35 (12)	N5—C5—C4	129.5 (3)
N1i—Zn1—O1i	87.17 (11)	N4—C6—N5	113.9 (3)
N1—Zn1—O1i	92.83 (11)	N4—C6—C7	121.3 (3)
O1—Zn1—O1i	180.0	N5—C6—C7	124.8 (3)
Zn1—O1—H1A	111.6	C11—C7—C8	116.9 (3)
Zn1—O1—H1B	117.7	C11—C7—C6	119.9 (3)
H1A—O1—H1B	116.5	C8—C7—C6	123.2 (3)
C1—N1—C4	117.7 (3)	C9—C8—C7	118.7 (3)
C1—N1—Zn1	128.5 (2)	C9—C8—H8	120.7
C4—N1—Zn1	112.7 (2)	C7—C8—H8	120.7
C2—N2—C3	116.6 (3)	N6—C9—C8	125.4 (4)
C5—N3—N4	107.7 (3)	N6—C9—H9	117.3
C5—N3—Zn1	116.6 (2)	C8—C9—H9	117.3
N4—N3—Zn1	135.6 (2)	N6—C10—C11	124.5 (4)
C6—N4—N3	104.6 (3)	N6—C10—H10	117.7
C5—N5—C6	101.6 (3)	C11—C10—H10	117.7
C9—N6—C10	115.2 (3)	C7—C11—C10	119.3 (4)
N1—C1—C2	121.3 (3)	C7—C11—H11	120.3
N1—C1—H1	119.4	C10—C11—H11	120.3
C2—C1—H1	119.4
N3—Zn1—N1—C1	173.8 (3)	N2—C3—C4—C5	177.7 (4)
N3i—Zn1—N1—C1	−6.2 (3)	N4—N3—C5—N5	0.8 (4)
O1—Zn1—N1—C1	82.8 (3)	Zn1—N3—C5—N5	177.4 (2)
O1i—Zn1—N1—C1	−97.2 (3)	N4—N3—C5—C4	179.8 (3)
N3—Zn1—N1—C4	6.1 (2)	Zn1—N3—C5—C4	−3.6 (4)
N3i—Zn1—N1—C4	−173.9 (2)	C6—N5—C5—N3	−0.5 (4)
O1—Zn1—N1—C4	−84.9 (2)	C6—N5—C5—C4	−179.4 (4)
O1i—Zn1—N1—C4	95.1 (2)	N1—C4—C5—N3	9.0 (5)
N1i—Zn1—N3—C5	178.8 (3)	C3—C4—C5—N3	−169.2 (4)
N1—Zn1—N3—C5	−1.2 (3)	N1—C4—C5—N5	−172.2 (3)
O1—Zn1—N3—C5	85.8 (3)	C3—C4—C5—N5	9.6 (6)
O1i—Zn1—N3—C5	−94.2 (3)	N3—N4—C6—N5	0.4 (4)
N1i—Zn1—N3—N4	−5.9 (4)	N3—N4—C6—C7	−179.8 (3)
N1—Zn1—N3—N4	174.1 (4)	C5—N5—C6—N4	0.0 (4)
O1—Zn1—N3—N4	−98.8 (4)	C5—N5—C6—C7	−179.8 (3)
O1i—Zn1—N3—N4	81.2 (4)	N4—C6—C7—C11	−8.2 (6)
C5—N3—N4—C6	−0.7 (4)	N5—C6—C7—C11	171.6 (4)
Zn1—N3—N4—C6	−176.3 (3)	N4—C6—C7—C8	171.0 (4)
C4—N1—C1—C2	0.1 (5)	N5—C6—C7—C8	−9.2 (6)
Zn1—N1—C1—C2	−167.1 (3)	C11—C7—C8—C9	−0.8 (6)
C3—N2—C2—C1	−1.5 (6)	C6—C7—C8—C9	180.0 (4)
N1—C1—C2—N2	0.8 (6)	C10—N6—C9—C8	−2.9 (7)
C2—N2—C3—C4	1.3 (6)	C7—C8—C9—N6	2.6 (7)
C1—N1—C4—C3	−0.3 (5)	C9—N6—C10—C11	1.5 (8)
Zn1—N1—C4—C3	168.9 (3)	C8—C7—C11—C10	−0.4 (7)
C1—N1—C4—C5	−178.6 (3)	C6—C7—C11—C10	178.9 (5)
Zn1—N1—C4—C5	−9.5 (4)	N6—C10—C11—C7	0.0 (9)
N2—C3—C4—N1	−0.4 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1B···N5ii	0.85	1.99	2.833 (4)	173
O1—H1A···N2iii	0.85	2.13	2.975 (4)	175

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1B⋯N5i	0.85	1.99	2.833 (4)	173
O1—H1A⋯N2ii	0.85	2.13	2.975 (4)	175

Symmetry codes: (i) ; (ii) .