Diaqua-bis[5-(2-pyrid-yl)tetra-zolato-κN,N]iron(II).

The title complex, [Fe(C(6)H(4)N(5))(2)(H(2)O)(2)], was synthesized by the reaction of ferrous sulfate with 5-(2-pyrid-yl)-2H-tetra-zole (HL). The Fe(II) atom, located on a crystallographic center of inversion, is coordinated by four N-atom donors from two planar trans-related deprotonated L ligands and two O atoms from two axial water mol-ecules in a distorted octa-hedral geometry. The Fe(II) mononuclear units are further connected by inter-molecular O-H⋯N and C-H⋯O hydrogen-bonding inter-actions, forming a three-dimensional framework.

Related literature

For hydrogen bonds, see: Desiraju & Steiner (1999 ▶); Kitagawa & Uemura (2005 ▶); For general background, see: Rizk et al. (2005 ▶); Robin & Fromm (2006 ▶); For structurally related complexes with tetra­zole ligands, see: Mo et al. (2004 ▶); Song et al. (2008 ▶); Tao et al. (2008 ▶); Wang et al. (2003 ▶); Wen (2008 ▶); Wu et al. (2007 ▶).

Experimental

Crystal data

[Fe(C6H4N5)2(H2O)2]

M = 384.17

Monoclinic,

a = 8.114 (2) Å

b = 12.924 (3) Å

c = 7.360 (2) Å

β = 96.021 (3)°

V = 767.5 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.02 mm−1

T = 293 K

0.29 × 0.14 × 0.11 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.757, T max = 0.897

4287 measured reflections

1356 independent reflections

1204 reflections with I > 2σ(I)

R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.057

S = 1.10

1356 reflections

115 parameters

H-atom parameters constrained

Δρmax = 0.23 e Å−3

Δρmin = −0.24 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); 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 and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809007892/im2104sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809007892/im2104Isup2.hkl

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

[Fe(C6H4N5)2(H2O)2]	F(000) = 392
Mr = 384.17	Dx = 1.662 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2211 reflections
a = 8.114 (2) Å	θ = 3.0–28.3°
b = 12.924 (3) Å	µ = 1.01 mm−1
c = 7.360 (2) Å	T = 293 K
β = 96.021 (3)°	Block, yellow
V = 767.5 (3) Å3	0.29 × 0.14 × 0.11 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	1356 independent reflections
Radiation source: fine-focus sealed tube	1204 reflections with I > 2σ(I)
graphite	Rint = 0.017
φ and ω scans	θmax = 25.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→8
Tmin = 0.757, Tmax = 0.897	k = −15→15
4287 measured reflections	l = −8→8

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.057	H-atom parameters constrained
S = 1.10	w = 1/[σ2(Fo2) + (0.0207P)2 + 0.3154P] where P = (Fo2 + 2Fc2)/3
1356 reflections	(Δ/σ)max < 0.001
115 parameters	Δρmax = 0.23 e Å−3
0 restraints	Δρmin = −0.24 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
Fe1	0.0000	0.5000	1.0000	0.02908 (12)
C1	0.3360 (2)	0.51552 (16)	0.8123 (3)	0.0456 (5)
H1	0.3306	0.4437	0.8065	0.055*
C2	0.4708 (3)	0.56508 (19)	0.7511 (3)	0.0565 (6)
H2	0.5543	0.5270	0.7050	0.068*
C3	0.4800 (3)	0.67167 (19)	0.7593 (3)	0.0539 (6)
H3	0.5708	0.7063	0.7213	0.065*
C4	0.3524 (2)	0.72590 (16)	0.8246 (3)	0.0440 (5)
H4	0.3550	0.7978	0.8296	0.053*
C5	0.2204 (2)	0.67171 (13)	0.8826 (2)	0.0318 (4)
C6	0.0757 (2)	0.72097 (12)	0.9502 (2)	0.0304 (4)
N1	0.21327 (18)	0.56715 (11)	0.87949 (19)	0.0332 (3)
N2	−0.04622 (17)	0.66384 (10)	1.00861 (18)	0.0308 (3)
N3	−0.15883 (19)	0.73201 (11)	1.0590 (2)	0.0367 (4)
N4	−0.1046 (2)	0.82582 (11)	1.0311 (2)	0.0396 (4)
N5	0.0442 (2)	0.82160 (11)	0.9625 (2)	0.0375 (4)
O1	0.13384 (15)	0.50897 (8)	1.26584 (16)	0.0340 (3)
H11	0.1091	0.5606	1.3292	0.041*
H12	0.1461	0.4509	1.3199	0.041*

	U11	U22	U33	U12	U13	U23
Fe1	0.0345 (2)	0.01947 (19)	0.0352 (2)	0.00073 (14)	0.01281 (15)	0.00110 (14)
C1	0.0410 (11)	0.0464 (12)	0.0517 (12)	0.0074 (9)	0.0153 (9)	0.0027 (9)
C2	0.0407 (13)	0.0745 (16)	0.0573 (13)	0.0099 (11)	0.0195 (10)	0.0056 (12)
C3	0.0357 (11)	0.0773 (17)	0.0497 (12)	−0.0136 (11)	0.0102 (9)	0.0086 (11)
C4	0.0444 (12)	0.0457 (11)	0.0423 (10)	−0.0154 (9)	0.0069 (9)	0.0037 (9)
C5	0.0352 (9)	0.0332 (10)	0.0268 (8)	−0.0052 (7)	0.0020 (7)	0.0027 (7)
C6	0.0409 (10)	0.0249 (9)	0.0253 (8)	−0.0037 (7)	0.0028 (7)	0.0007 (7)
N1	0.0343 (8)	0.0313 (8)	0.0355 (8)	0.0010 (6)	0.0099 (6)	0.0028 (6)
N2	0.0378 (8)	0.0215 (7)	0.0346 (8)	0.0018 (6)	0.0103 (6)	−0.0002 (6)
N3	0.0449 (9)	0.0274 (8)	0.0390 (8)	0.0062 (7)	0.0091 (7)	−0.0022 (6)
N4	0.0564 (10)	0.0255 (8)	0.0371 (8)	0.0046 (7)	0.0064 (7)	−0.0017 (6)
N5	0.0543 (10)	0.0223 (7)	0.0358 (8)	−0.0032 (7)	0.0040 (7)	0.0015 (6)
O1	0.0434 (7)	0.0226 (6)	0.0373 (7)	0.0035 (5)	0.0105 (5)	0.0006 (5)

Fe1—O1i	2.1389 (13)	C3—H3	0.9300
Fe1—O1	2.1389 (13)	C4—C5	1.384 (2)
Fe1—N2	2.1526 (14)	C4—H4	0.9300
Fe1—N2i	2.1526 (14)	C5—N1	1.353 (2)
Fe1—N1i	2.2037 (14)	C5—C6	1.468 (2)
Fe1—N1	2.2037 (14)	C6—N5	1.330 (2)
C1—N1	1.336 (2)	C6—N2	1.341 (2)
C1—C2	1.383 (3)	N2—N3	1.3489 (19)
C1—H1	0.9300	N3—N4	1.313 (2)
C2—C3	1.380 (3)	N4—N5	1.358 (2)
C2—H2	0.9300	O1—H11	0.8501
C3—C4	1.378 (3)	O1—H12	0.8500
O1i—Fe1—O1	180.0	C2—C3—H3	120.5
O1i—Fe1—N2	90.40 (5)	C3—C4—C5	118.96 (19)
O1—Fe1—N2	89.60 (5)	C3—C4—H4	120.5
O1i—Fe1—N2i	89.60 (5)	C5—C4—H4	120.5
O1—Fe1—N2i	90.40 (5)	N1—C5—C4	122.25 (17)
N2—Fe1—N2i	180.0	N1—C5—C6	113.85 (14)
O1i—Fe1—N1i	90.12 (5)	C4—C5—C6	123.89 (16)
O1—Fe1—N1i	89.88 (5)	N5—C6—N2	111.28 (15)
N2—Fe1—N1i	103.24 (5)	N5—C6—C5	127.83 (15)
N2i—Fe1—N1i	76.76 (5)	N2—C6—C5	120.89 (14)
O1i—Fe1—N1	89.89 (5)	C1—N1—C5	118.22 (16)
O1—Fe1—N1	90.11 (5)	C1—N1—Fe1	126.83 (13)
N2—Fe1—N1	76.76 (5)	C5—N1—Fe1	114.89 (11)
N2i—Fe1—N1	103.24 (5)	C6—N2—N3	105.81 (13)
N1i—Fe1—N1	180.000 (1)	C6—N2—Fe1	113.29 (11)
N1—C1—C2	122.33 (19)	N3—N2—Fe1	140.87 (11)
N1—C1—H1	118.8	N4—N3—N2	108.19 (14)
C2—C1—H1	118.8	N3—N4—N5	110.28 (13)
C3—C2—C1	119.3 (2)	C6—N5—N4	104.44 (14)
C3—C2—H2	120.4	Fe1—O1—H11	114.7
C1—C2—H2	120.4	Fe1—O1—H12	113.8
C4—C3—C2	118.92 (19)	H11—O1—H12	117.3
C4—C3—H3	120.5
N1—C1—C2—C3	0.0 (3)	N2—Fe1—N1—C5	5.08 (12)
C1—C2—C3—C4	−1.4 (3)	N2i—Fe1—N1—C5	−174.92 (12)
C2—C3—C4—C5	1.0 (3)	N5—C6—N2—N3	0.17 (19)
C3—C4—C5—N1	0.8 (3)	C5—C6—N2—N3	−179.46 (14)
C3—C4—C5—C6	−178.37 (17)	N5—C6—N2—Fe1	−178.30 (11)
N1—C5—C6—N5	−177.20 (16)	C5—C6—N2—Fe1	2.07 (19)
C4—C5—C6—N5	2.1 (3)	O1i—Fe1—N2—C6	−93.43 (12)
N1—C5—C6—N2	2.4 (2)	O1—Fe1—N2—C6	86.57 (12)
C4—C5—C6—N2	−178.36 (16)	N1i—Fe1—N2—C6	176.36 (11)
C2—C1—N1—C5	1.8 (3)	N1—Fe1—N2—C6	−3.64 (11)
C2—C1—N1—Fe1	−175.34 (15)	O1i—Fe1—N2—N3	88.90 (18)
C4—C5—N1—C1	−2.2 (3)	O1—Fe1—N2—N3	−91.10 (18)
C6—C5—N1—C1	177.07 (16)	N1i—Fe1—N2—N3	−1.31 (18)
C4—C5—N1—Fe1	175.23 (13)	N1—Fe1—N2—N3	178.69 (18)
C6—C5—N1—Fe1	−5.48 (18)	C6—N2—N3—N4	−0.01 (18)
O1i—Fe1—N1—C1	−87.30 (16)	Fe1—N2—N3—N4	177.76 (13)
O1—Fe1—N1—C1	92.70 (16)	N2—N3—N4—N5	−0.15 (19)
N2—Fe1—N1—C1	−177.74 (17)	N2—C6—N5—N4	−0.26 (19)
N2i—Fe1—N1—C1	2.26 (17)	C5—C6—N5—N4	179.35 (16)
O1i—Fe1—N1—C5	95.51 (12)	N3—N4—N5—C6	0.25 (19)
O1—Fe1—N1—C5	−84.49 (12)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H11···N5ii	0.85	1.91	2.764 (2)	177
O1—H12···N4iii	0.85	2.00	2.823 (2)	162
C2—H2···O1iv	0.93	2.56	3.362 (3)	145

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H11⋯N5i	0.85	1.91	2.764 (2)	177
O1—H12⋯N4ii	0.85	2.00	2.823 (2)	162
C2—H2⋯O1iii	0.93	2.56	3.362 (3)	145

Symmetry codes: (i) ; (ii) ; (iii) .