Aqua-chloridobis[5-(2-pyrid-yl)-1H-tetra-zolato-κN]iron(III).

The title compound, [Fe(C(6)H(4)N(5))(2)Cl(H(2)O)], was synthesized by hydro-thermal reaction of FeCl(3) with 2-(1H-tetra-zol-5-yl)pyridine. The iron(III) metal centre exhibits a distorted octa-hedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetra-zole rings are nearly coplanar [dihedral angles = 4.32 (15) and 5.04 (14)°]. In the crystal structure, inter-molecular O-H⋯N hydrogen bonds link the complex mol-ecules into a two-dimensional network parallel to (100).

Related literature

For physical properties such as permittivity, fluorescence, magnetism and optical properties of metal-organic coordination compounds, see: Fu et al. (2007 ▶); Huang et al. (1999 ▶); Liu et al. (1999 ▶); Xie et al. (2003 ▶); Zhang et al. (2000 ▶, 2001 ▶). For the structure of a related tetra­zole compound, see: Fu et al. (2008 ▶).

Experimental

Crystal data

[Fe(C6H4N5)2Cl(H2O)]

M = 401.60

Monoclinic,

a = 17.072 (3) Å

b = 7.1905 (14) Å

c = 14.292 (3) Å

β = 113.85 (3)°

V = 1604.6 (7) Å3

Z = 4

Mo Kα radiation

μ = 1.13 mm−1

T = 298 K

0.15 × 0.10 × 0.10 mm

Data collection

Rigaku Mercury2 diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.867, T max = 0.894

15693 measured reflections

3678 independent reflections

3226 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.080

S = 1.13

3678 reflections

226 parameters

H-atom parameters constrained

Δρmax = 0.33 e Å−3

Δρmin = −0.37 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: SHELXTL/PC (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL/PC.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053680902443X/rz2339sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680902443X/rz2339Isup2.hkl

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

[Fe(C6H4N5)2Cl(H2O)]	F(000) = 812
Mr = 401.60	Dx = 1.662 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3226 reflections
a = 17.072 (3) Å	θ = 3.1–27.5°
b = 7.1905 (14) Å	µ = 1.13 mm−1
c = 14.292 (3) Å	T = 298 K
β = 113.85 (3)°	Block, colourless
V = 1604.6 (7) Å3	0.15 × 0.10 × 0.10 mm
Z = 4

Rigaku Mercury2 diffractometer	3678 independent reflections
Radiation source: fine-focus sealed tube	3226 reflections with I > 2σ(I)
graphite	Rint = 0.040
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5°, θmin = 3.1°
CCD profile fitting scans	h = −22→22
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −9→9
Tmin = 0.867, Tmax = 0.894	l = −18→18
15693 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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080	H-atom parameters constrained
S = 1.13	w = 1/[σ2(Fo2) + (0.0265P)2 + 0.8976P] where P = (Fo2 + 2Fc2)/3
3678 reflections	(Δ/σ)max < 0.001
226 parameters	Δρmax = 0.33 e Å−3
0 restraints	Δρmin = −0.37 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
Fe1	0.244652 (16)	0.52062 (4)	0.23914 (2)	0.02111 (9)
Cl1	0.23959 (4)	0.25457 (8)	0.15658 (4)	0.04015 (15)
O1W	0.24124 (9)	0.4003 (2)	0.36157 (10)	0.0298 (3)
H1WA	0.2559	0.2685	0.3733	0.045*
H1WB	0.2346	0.4617	0.4065	0.045*
N6	0.10878 (10)	0.5759 (2)	0.17945 (13)	0.0252 (4)
N2	0.26988 (10)	0.7731 (2)	0.32361 (13)	0.0233 (3)
N1	0.38334 (10)	0.5417 (2)	0.30588 (13)	0.0277 (4)
N4	0.28121 (13)	1.0424 (2)	0.39005 (15)	0.0369 (5)
C11	0.07709 (12)	0.6877 (3)	0.09684 (15)	0.0250 (4)
N10	0.13543 (12)	0.8769 (3)	−0.00850 (13)	0.0332 (4)
N3	0.22568 (11)	0.9153 (2)	0.33720 (14)	0.0310 (4)
N7	0.22328 (10)	0.6973 (2)	0.11379 (13)	0.0260 (4)
N9	0.21594 (12)	0.8912 (3)	−0.00236 (14)	0.0338 (4)
N8	0.26901 (11)	0.7850 (3)	0.07022 (14)	0.0324 (4)
N5	0.36207 (12)	0.9877 (3)	0.41089 (16)	0.0391 (5)
C5	0.41688 (12)	0.6927 (3)	0.36392 (16)	0.0277 (4)
C6	0.35228 (13)	0.8211 (3)	0.36874 (15)	0.0266 (4)
C12	0.14278 (13)	0.7567 (3)	0.06464 (15)	0.0251 (4)
C10	−0.00933 (13)	0.7286 (3)	0.04887 (17)	0.0345 (5)
H10A	−0.0299	0.8074	−0.0075	0.041*
C4	0.50448 (14)	0.7199 (4)	0.41376 (19)	0.0412 (6)
H4A	0.5264	0.8261	0.4527	0.049*
C8	−0.03227 (14)	0.5360 (4)	0.1706 (2)	0.0419 (6)
H8A	−0.0686	0.4823	0.1970	0.050*
C9	−0.06443 (14)	0.6492 (4)	0.08684 (19)	0.0403 (6)
H9A	−0.1229	0.6729	0.0555	0.048*
C7	0.05448 (14)	0.5021 (3)	0.21553 (18)	0.0370 (5)
H7A	0.0761	0.4255	0.2728	0.044*
C3	0.55837 (15)	0.5858 (4)	0.4041 (2)	0.0501 (7)
H3A	0.6174	0.6006	0.4367	0.060*
C2	0.52448 (15)	0.4307 (4)	0.3465 (2)	0.0524 (7)
H2A	0.5602	0.3387	0.3398	0.063*
C1	0.43723 (15)	0.4126 (4)	0.2986 (2)	0.0436 (6)
H1A	0.4146	0.3068	0.2595	0.052*

	U11	U22	U33	U12	U13	U23
Fe1	0.01986 (15)	0.01999 (15)	0.02244 (15)	0.00008 (11)	0.00748 (11)	−0.00171 (11)
Cl1	0.0484 (3)	0.0314 (3)	0.0355 (3)	0.0008 (2)	0.0116 (3)	−0.0137 (2)
O1W	0.0454 (9)	0.0204 (7)	0.0275 (7)	0.0062 (6)	0.0188 (7)	0.0003 (6)
N6	0.0206 (8)	0.0261 (9)	0.0284 (9)	−0.0020 (7)	0.0095 (7)	0.0006 (7)
N2	0.0231 (8)	0.0186 (8)	0.0289 (9)	0.0013 (6)	0.0114 (7)	−0.0012 (7)
N1	0.0222 (8)	0.0314 (9)	0.0288 (9)	0.0024 (7)	0.0095 (7)	−0.0064 (7)
N4	0.0465 (11)	0.0195 (9)	0.0431 (11)	0.0034 (8)	0.0165 (9)	−0.0044 (8)
C11	0.0244 (10)	0.0242 (10)	0.0260 (10)	0.0006 (8)	0.0098 (8)	−0.0027 (8)
N10	0.0421 (11)	0.0280 (10)	0.0302 (9)	0.0018 (8)	0.0155 (8)	0.0042 (8)
N3	0.0358 (10)	0.0210 (9)	0.0396 (10)	0.0064 (7)	0.0186 (8)	0.0011 (8)
N7	0.0255 (8)	0.0282 (9)	0.0279 (9)	−0.0033 (7)	0.0145 (7)	0.0021 (7)
N9	0.0472 (11)	0.0292 (10)	0.0319 (10)	−0.0045 (8)	0.0229 (9)	0.0008 (8)
N8	0.0349 (10)	0.0340 (10)	0.0348 (10)	−0.0060 (8)	0.0210 (8)	−0.0001 (8)
N5	0.0390 (11)	0.0251 (10)	0.0456 (12)	−0.0034 (8)	0.0094 (9)	−0.0092 (8)
C5	0.0237 (10)	0.0301 (11)	0.0272 (10)	−0.0002 (8)	0.0080 (8)	−0.0018 (9)
C6	0.0264 (10)	0.0234 (10)	0.0266 (10)	−0.0021 (8)	0.0071 (8)	−0.0030 (8)
C12	0.0292 (10)	0.0224 (10)	0.0238 (10)	−0.0002 (8)	0.0108 (8)	−0.0005 (8)
C10	0.0280 (11)	0.0368 (12)	0.0335 (12)	0.0073 (9)	0.0071 (9)	0.0005 (10)
C4	0.0252 (11)	0.0490 (15)	0.0417 (13)	−0.0075 (10)	0.0056 (10)	−0.0078 (11)
C8	0.0263 (11)	0.0538 (16)	0.0512 (15)	−0.0093 (10)	0.0214 (11)	−0.0024 (12)
C9	0.0198 (10)	0.0519 (16)	0.0456 (14)	0.0028 (10)	0.0094 (10)	−0.0113 (12)
C7	0.0292 (11)	0.0443 (14)	0.0401 (13)	−0.0043 (10)	0.0167 (10)	0.0092 (11)
C3	0.0188 (11)	0.078 (2)	0.0485 (15)	0.0031 (12)	0.0083 (10)	−0.0018 (14)
C2	0.0288 (12)	0.0694 (19)	0.0582 (17)	0.0176 (12)	0.0168 (12)	−0.0098 (15)
C1	0.0325 (12)	0.0460 (15)	0.0503 (15)	0.0093 (11)	0.0146 (11)	−0.0157 (12)

Fe1—O1W	1.9737 (14)	N7—C12	1.336 (3)
Fe1—N7	2.1041 (17)	N7—N8	1.337 (2)
Fe1—N2	2.1256 (16)	N9—N8	1.312 (3)
Fe1—N6	2.1602 (17)	N5—C6	1.321 (3)
Fe1—N1	2.1708 (18)	C5—C4	1.386 (3)
Fe1—Cl1	2.2308 (7)	C5—C6	1.461 (3)
O1W—H1WA	0.9774	C10—C9	1.385 (3)
O1W—H1WB	0.8241	C10—H10A	0.9300
N6—C7	1.339 (3)	C4—C3	1.377 (4)
N6—C11	1.347 (3)	C4—H4A	0.9300
N2—N3	1.331 (2)	C8—C9	1.366 (4)
N2—C6	1.334 (2)	C8—C7	1.377 (3)
N1—C1	1.340 (3)	C8—H8A	0.9300
N1—C5	1.345 (3)	C9—H9A	0.9300
N4—N3	1.313 (3)	C7—H7A	0.9300
N4—N5	1.348 (3)	C3—C2	1.368 (4)
C11—C10	1.384 (3)	C3—H3A	0.9300
C11—C12	1.461 (3)	C2—C1	1.371 (3)
N10—C12	1.322 (3)	C2—H2A	0.9300
N10—N9	1.345 (3)	C1—H1A	0.9300
O1W—Fe1—N7	164.20 (6)	N8—N9—N10	111.58 (17)
O1W—Fe1—N2	86.71 (6)	N9—N8—N7	107.23 (16)
N7—Fe1—N2	83.89 (7)	C6—N5—N4	103.55 (17)
O1W—Fe1—N6	91.08 (7)	N1—C5—C4	122.2 (2)
N7—Fe1—N6	76.34 (7)	N1—C5—C6	113.45 (17)
N2—Fe1—N6	90.32 (6)	C4—C5—C6	124.4 (2)
O1W—Fe1—N1	93.38 (7)	N5—C6—N2	111.68 (19)
N7—Fe1—N1	96.59 (7)	N5—C6—C5	129.50 (19)
N2—Fe1—N1	75.90 (6)	N2—C6—C5	118.81 (18)
N6—Fe1—N1	165.22 (7)	N10—C12—N7	111.92 (18)
O1W—Fe1—Cl1	94.84 (5)	N10—C12—C11	129.17 (19)
N7—Fe1—Cl1	96.38 (5)	N7—C12—C11	118.91 (18)
N2—Fe1—Cl1	171.26 (5)	C11—C10—C9	118.4 (2)
N6—Fe1—Cl1	98.24 (5)	C11—C10—H10A	120.8
N1—Fe1—Cl1	95.41 (5)	C9—C10—H10A	120.8
Fe1—O1W—H1WA	118.7	C3—C4—C5	118.4 (2)
Fe1—O1W—H1WB	121.3	C3—C4—H4A	120.8
H1WA—O1W—H1WB	119.5	C5—C4—H4A	120.8
C7—N6—C11	118.60 (17)	C9—C8—C7	119.3 (2)
C7—N6—Fe1	125.09 (15)	C9—C8—H8A	120.3
C11—N6—Fe1	116.26 (13)	C7—C8—H8A	120.3
N3—N2—C6	106.24 (16)	C8—C9—C10	119.5 (2)
N3—N2—Fe1	137.95 (13)	C8—C9—H9A	120.2
C6—N2—Fe1	115.30 (13)	C10—C9—H9A	120.2
C1—N1—C5	118.19 (19)	N6—C7—C8	122.1 (2)
C1—N1—Fe1	125.34 (15)	N6—C7—H7A	118.9
C5—N1—Fe1	116.35 (13)	C8—C7—H7A	118.9
N3—N4—N5	111.16 (17)	C2—C3—C4	119.6 (2)
N6—C11—C10	122.05 (19)	C2—C3—H3A	120.2
N6—C11—C12	113.04 (17)	C4—C3—H3A	120.2
C10—C11—C12	124.90 (19)	C3—C2—C1	119.2 (2)
C12—N10—N9	103.34 (17)	C3—C2—H2A	120.4
N4—N3—N2	107.37 (16)	C1—C2—H2A	120.4
C12—N7—N8	105.94 (17)	N1—C1—C2	122.5 (2)
C12—N7—Fe1	115.35 (13)	N1—C1—H1A	118.8
N8—N7—Fe1	138.44 (14)	C2—C1—H1A	118.8

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···N4i	0.98	1.67	2.652 (2)	178
O1W—H1WB···N9ii	0.82	1.80	2.626 (2)	176

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯N4i	0.98	1.67	2.652 (2)	178
O1W—H1WB⋯N9ii	0.82	1.80	2.626 (2)	176

Symmetry codes: (i) ; (ii) .