Diaqua-bis-[5-(2-pyridyl-meth-yl)tetra-zol-ato-κN,N]zinc(II).

In the title mononuclear complex, [Zn(C(7)H(6)N(5))(2)(H(2)O)(2)], the Zn(II) atom, located on an inversion centre, is in a distorted octa-hedral coordination geometry formed by four N atoms from two chelating 5-(2-pyridyl-meth-yl)tetra-zolate ligands and two O donors from two water mol-ecules. Inter-molecular O-H⋯N hydrogen bonds between the coordinated water mol-ecule and the tetra-zolyl group of the 5-(2-pyridyl-meth-yl)tetra-zolate ligand lead to the formation of a three-dimensional network.

Related literature

For metal-organic frameworks with tetra­zolate ligands and their applications in magnetism, fluorescence and gas storage, see: Yang et al. (2011 ▶); Feng et al. (2010 ▶); Zhao et al. (2008 ▶); Panda et al. (2011 ▶). For metal complexes with in situ-generated 5-(2-pyridyl­meth­yl)-tetra­zolate ligands, see: Xu et al. (2009 ▶); Wang (2008 ▶).

Experimental

Crystal data

[Zn(C7H6N5)2(H2O)2]

M = 421.74

Monoclinic,

a = 6.6695 (4) Å

b = 13.8949 (8) Å

c = 10.8718 (5) Å

β = 127.055 (2)°

V = 804.05 (8) Å3

Z = 2

Mo Kα radiation

μ = 1.57 mm−1

T = 173 K

0.20 × 0.10 × 0.08 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.745, T max = 0.885

3929 measured reflections

1388 independent reflections

1335 reflections with I > 2σ(I)

R int = 0.030

Refinement

R[F 2 > 2σ(F 2)] = 0.022

wR(F 2) = 0.053

S = 1.05

1388 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.62 e Å−3

Δρmin = −0.30 e Å−3

Data collection: APEX2 (Bruker, 2003 ▶); cell refinement: SAINT (Bruker, 2001 ▶); data reduction: SAIn class="Chemical">NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg & Berndt, 1999 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811019507/bt5553sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811019507/bt5553Isup2.hkl

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

[Zn(C7H6N5)2(H2O)2]	F(000) = 432
Mr = 421.74	Dx = 1.742 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 6.6695 (4) Å	Cell parameters from 3869 reflections
b = 13.8949 (8) Å	θ = 2.8–28.4°
c = 10.8718 (5) Å	µ = 1.57 mm−1
β = 127.055 (2)°	T = 173 K
V = 804.05 (8) Å3	Block, pale yellow
Z = 2	0.20 × 0.10 × 0.08 mm

Bruker APEXII CCD diffractometer	1388 independent reflections
Radiation source: fine-focus sealed tube	1335 reflections with I > 2σ(I)
graphite	Rint = 0.030
φ and ω scans	θmax = 25.0°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→7
Tmin = 0.745, Tmax = 0.885	k = −16→11
3929 measured reflections	l = −12→12

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.053	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.0146P)2 + 0.7405P] where P = (Fo2 + 2Fc2)/3
1388 reflections	(Δ/σ)max < 0.001
124 parameters	Δρmax = 0.62 e Å−3
0 restraints	Δρmin = −0.30 e Å−3

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	0.5000	1.0000	0.0000	0.01318 (11)
O1	0.6481 (2)	0.90283 (9)	−0.08811 (14)	0.0196 (3)
H1A	0.5809	0.8510	−0.1382	0.024*
H1B	0.7995	0.9131	−0.0532	0.024*
N1	0.4006 (3)	0.88555 (10)	0.07937 (16)	0.0144 (3)
N2	0.1830 (3)	0.86762 (11)	0.05983 (17)	0.0164 (3)
N3	0.2217 (3)	0.79864 (11)	0.15370 (17)	0.0185 (3)
N4	0.4661 (3)	0.77039 (11)	0.23846 (16)	0.0161 (3)
N5	0.8595 (3)	0.99858 (9)	0.22729 (17)	0.0135 (3)
C1	0.5681 (3)	0.82608 (12)	0.18945 (19)	0.0140 (4)
C2	0.8406 (3)	0.82446 (13)	0.2548 (2)	0.0166 (4)
H2A	0.8553	0.8047	0.1730	0.020*
H2B	0.9289	0.7759	0.3381	0.020*
C3	0.9670 (3)	0.92064 (13)	0.3181 (2)	0.0146 (4)
C4	0.9710 (3)	1.08445 (13)	0.2853 (2)	0.0159 (4)
H4	0.8952	1.1398	0.2218	0.019*
C5	1.1913 (3)	1.09628 (14)	0.4334 (2)	0.0189 (4)
H5	1.2641	1.1582	0.4704	0.023*
C6	1.3018 (3)	1.01590 (14)	0.5256 (2)	0.0196 (4)
H6	1.4524	1.0216	0.6276	0.023*
C7	1.1908 (3)	0.92742 (14)	0.4676 (2)	0.0175 (4)
H7	1.2659	0.8712	0.5289	0.021*

	U11	U22	U33	U12	U13	U23
Zn1	0.01153 (16)	0.01131 (17)	0.01161 (16)	−0.00133 (10)	0.00427 (13)	0.00173 (10)
O1	0.0142 (6)	0.0174 (7)	0.0229 (6)	−0.0019 (5)	0.0089 (5)	−0.0076 (6)
N1	0.0128 (7)	0.0135 (7)	0.0140 (7)	−0.0012 (6)	0.0066 (6)	0.0001 (6)
N2	0.0138 (7)	0.0160 (8)	0.0174 (7)	−0.0018 (6)	0.0083 (6)	−0.0003 (7)
N3	0.0160 (7)	0.0183 (8)	0.0189 (7)	−0.0012 (6)	0.0093 (6)	0.0004 (7)
N4	0.0150 (7)	0.0145 (7)	0.0169 (7)	−0.0003 (6)	0.0086 (6)	0.0018 (6)
N5	0.0127 (7)	0.0136 (8)	0.0141 (7)	0.0005 (5)	0.0080 (6)	0.0011 (5)
C1	0.0160 (8)	0.0104 (8)	0.0143 (8)	−0.0005 (7)	0.0085 (7)	−0.0020 (7)
C2	0.0153 (8)	0.0139 (9)	0.0189 (9)	0.0028 (7)	0.0094 (7)	0.0029 (8)
C3	0.0141 (8)	0.0176 (9)	0.0164 (8)	0.0020 (7)	0.0115 (7)	0.0019 (8)
C4	0.0166 (8)	0.0159 (9)	0.0146 (8)	−0.0015 (7)	0.0092 (7)	0.0008 (8)
C5	0.0180 (9)	0.0212 (10)	0.0169 (9)	−0.0049 (8)	0.0102 (8)	−0.0038 (8)
C6	0.0127 (8)	0.0298 (10)	0.0151 (9)	0.0001 (8)	0.0078 (7)	−0.0005 (8)
C7	0.0145 (8)	0.0214 (10)	0.0172 (9)	0.0051 (7)	0.0100 (7)	0.0058 (8)

Zn1—N1i	2.0983 (14)	N5—C3	1.345 (2)
Zn1—N1	2.0984 (14)	C1—C2	1.501 (2)
Zn1—N5	2.1714 (15)	C2—C3	1.507 (2)
Zn1—N5i	2.1714 (15)	C2—H2A	0.9900
Zn1—O1	2.2039 (12)	C2—H2B	0.9900
Zn1—O1i	2.2039 (12)	C3—C7	1.399 (2)
O1—H1A	0.8501	C4—C5	1.388 (2)
O1—H1B	0.8500	C4—H4	0.9500
N1—C1	1.324 (2)	C5—C6	1.380 (3)
N1—N2	1.3572 (19)	C5—H5	0.9500
N2—N3	1.307 (2)	C6—C7	1.376 (3)
N3—N4	1.360 (2)	C6—H6	0.9500
N4—C1	1.335 (2)	C7—H7	0.9500
N5—C4	1.345 (2)
N1i—Zn1—N1	180.00 (7)	C3—N5—Zn1	125.26 (11)
N1i—Zn1—N5	93.96 (5)	N1—C1—N4	111.52 (15)
N1—Zn1—N5	86.04 (5)	N1—C1—C2	123.99 (15)
N1i—Zn1—N5i	86.04 (5)	N4—C1—C2	124.45 (15)
N1—Zn1—N5i	93.96 (5)	C1—C2—C3	112.78 (14)
N5—Zn1—N5i	180.0	C1—C2—H2A	109.0
N1i—Zn1—O1	87.13 (5)	C3—C2—H2A	109.0
N1—Zn1—O1	92.87 (5)	C1—C2—H2B	109.0
N5—Zn1—O1	90.71 (5)	C3—C2—H2B	109.0
N5i—Zn1—O1	89.29 (5)	H2A—C2—H2B	107.8
N1i—Zn1—O1i	92.87 (5)	N5—C3—C7	121.50 (16)
N1—Zn1—O1i	87.13 (5)	N5—C3—C2	118.36 (15)
N5—Zn1—O1i	89.29 (5)	C7—C3—C2	120.14 (16)
N5i—Zn1—O1i	90.71 (5)	N5—C4—C5	123.28 (17)
O1—Zn1—O1i	180.00 (6)	N5—C4—H4	118.4
Zn1—O1—H1A	126.6	C5—C4—H4	118.4
Zn1—O1—H1B	115.2	C6—C5—C4	118.38 (17)
H1A—O1—H1B	117.0	C6—C5—H5	120.8
C1—N1—N2	105.52 (13)	C4—C5—H5	120.8
C1—N1—Zn1	122.75 (11)	C7—C6—C5	119.06 (17)
N2—N1—Zn1	130.38 (11)	C7—C6—H6	120.5
N3—N2—N1	108.81 (13)	C5—C6—H6	120.5
N2—N3—N4	109.47 (13)	C6—C7—C3	119.69 (17)
C1—N4—N3	104.66 (14)	C6—C7—H7	120.2
C4—N5—C3	118.08 (15)	C3—C7—H7	120.2
C4—N5—Zn1	116.42 (11)
N1i—Zn1—N1—C1	−100 (10)	O1i—Zn1—N5—C3	116.31 (13)
N5—Zn1—N1—C1	−26.79 (13)	N2—N1—C1—N4	1.07 (19)
N5i—Zn1—N1—C1	153.21 (13)	Zn1—N1—C1—N4	169.09 (11)
O1—Zn1—N1—C1	63.72 (13)	N2—N1—C1—C2	−176.72 (15)
O1i—Zn1—N1—C1	−116.28 (13)	Zn1—N1—C1—C2	−8.7 (2)
N1i—Zn1—N1—N2	65 (10)	N3—N4—C1—N1	−0.63 (19)
N5—Zn1—N1—N2	137.97 (14)	N3—N4—C1—C2	177.15 (15)
N5i—Zn1—N1—N2	−42.03 (14)	N1—C1—C2—C3	56.5 (2)
O1—Zn1—N1—N2	−131.52 (14)	N4—C1—C2—C3	−121.02 (18)
O1i—Zn1—N1—N2	48.48 (14)	C4—N5—C3—C7	−1.2 (2)
C1—N1—N2—N3	−1.10 (18)	Zn1—N5—C3—C7	−175.34 (12)
Zn1—N1—N2—N3	−167.85 (11)	C4—N5—C3—C2	178.95 (15)
N1—N2—N3—N4	0.75 (18)	Zn1—N5—C3—C2	4.8 (2)
N2—N3—N4—C1	−0.09 (18)	C1—C2—C3—N5	−51.8 (2)
N1i—Zn1—N5—C4	34.93 (13)	C1—C2—C3—C7	128.33 (16)
N1—Zn1—N5—C4	−145.07 (13)	C3—N5—C4—C5	0.3 (2)
N5i—Zn1—N5—C4	85.1 (7)	Zn1—N5—C4—C5	174.98 (13)
O1—Zn1—N5—C4	122.11 (12)	N5—C4—C5—C6	0.2 (3)
O1i—Zn1—N5—C4	−57.89 (12)	C4—C5—C6—C7	0.2 (3)
N1i—Zn1—N5—C3	−150.86 (13)	C5—C6—C7—C3	−1.0 (3)
N1—Zn1—N5—C3	29.14 (13)	N5—C3—C7—C6	1.6 (2)
N5i—Zn1—N5—C3	−100.7 (7)	C2—C3—C7—C6	−178.58 (16)
O1—Zn1—N5—C3	−63.69 (13)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N4ii	0.85	2.00	2.8395 (19)	171
O1—H1B···N2iii	0.85	2.16	2.9386 (18)	152

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯N4i	0.85	2.00	2.8395 (19)	171
O1—H1B⋯N2ii	0.85	2.16	2.9386 (18)	152

Symmetry codes: (i) ; (ii) .