catena-Poly[[[tetra-aqua-iron(II)]-μ-5,5'-diazenediylditetra-zolido] dihydrate].

In the title compound, {[Fe(C(2)N(10))(H(2)O)(4)]·2H(2)O}(n), the coordin-ation geometry around the Fe(II) atom, which lies on a center of inversion, is distorted octa-hedral, with bonds to four O atoms and two N atoms. The azotetra-zolate ligand displays a bridging coordination mode, forming an infinite zigzag chain. Inter-molecular O-H⋯O and O-H⋯N hydrogen bonding and offset face-to-face π-π stacking inter-actions [centroid-centroid distance = 3.4738 (13) Å] lead to a three-dimensional network.

Related literature

For energetic complexes, see: Hammerl et al. (2001 ▶, 2002 ▶); Jiao et al. (2007 ▶).

Experimental

Crystal data

[Fe(C2N10)(H2O)4]·2H2O

M = 328.07

Triclinic,

a = 6.2449 (5) Å

b = 6.9764 (6) Å

c = 7.8256 (6) Å

α = 76.424 (1)°

β = 74.135 (1)°

γ = 69.844 (1)°

V = 304.11 (4) Å3

Z = 1

Mo Kα radiation

μ = 1.29 mm−1

T = 273 K

0.30 × 0.18 × 0.12 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2002 ▶) T min = 0.699, T max = 0.861

1564 measured reflections

1061 independent reflections

973 reflections with I > 2σ(I)

R int = 0.012

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.070

S = 1.13

1061 reflections

106 parameters

6 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.24 e Å−3

Δρmin = −0.35 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT (Bruker, 2002 ▶); 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: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810039632/ng5036sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810039632/ng5036Isup2.hkl

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

[Fe(C2N10)(H2O)4]·2H2O	Z = 1
Mr = 328.07	F(000) = 168
Triclinic, P1	Dx = 1.791 Mg m−3
a = 6.2449 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 6.9764 (6) Å	Cell parameters from 1061 reflections
c = 7.8256 (6) Å	θ = 2.7–25.1°
α = 76.424 (1)°	µ = 1.29 mm−1
β = 74.135 (1)°	T = 273 K
γ = 69.844 (1)°	Block, brown
V = 304.11 (4) Å3	0.30 × 0.18 × 0.12 mm

Bruker SMART APEX CCD diffractometer	1061 independent reflections
Radiation source: fine-focus sealed tube	973 reflections with I > 2σ(I)
graphite	Rint = 0.012
φ and ω scans	θmax = 25.1°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −7→6
Tmin = 0.699, Tmax = 0.861	k = −7→8
1564 measured reflections	l = −8→9

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.13	w = 1/[σ2(Fo2) + (0.0447P)2 + 0.0115P] where P = (Fo2 + 2Fc2)/3
1061 reflections	(Δ/σ)max = 0.007
106 parameters	Δρmax = 0.24 e Å−3
6 restraints	Δρmin = −0.35 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	0.5000	0.5000	1.0000	0.02375 (17)
N1	0.5314 (3)	0.6482 (3)	0.7101 (2)	0.0240 (4)
N2	0.3404 (3)	0.7685 (3)	0.6503 (2)	0.0287 (4)
N3	0.3949 (3)	0.8147 (3)	0.4742 (2)	0.0323 (4)
N4	0.6210 (3)	0.7259 (3)	0.4135 (2)	0.0287 (4)
N5	0.9299 (3)	0.5062 (3)	0.5738 (2)	0.0253 (4)
O1	0.8288 (3)	0.2802 (3)	0.9369 (2)	0.0340 (4)
O2	0.6617 (3)	0.6912 (3)	1.0508 (2)	0.0403 (4)
O3	0.8598 (3)	0.9497 (3)	0.7946 (2)	0.0342 (4)
C1	0.7009 (3)	0.6250 (3)	0.5618 (3)	0.0228 (4)
H1A	0.829 (4)	0.172 (3)	0.903 (3)	0.034*
H2A	0.710 (4)	0.784 (3)	0.975 (3)	0.034*
H3A	1.002 (2)	0.886 (3)	0.754 (3)	0.034*
H1B	0.922 (4)	0.329 (4)	0.851 (2)	0.034*
H2B	0.658 (4)	0.707 (4)	1.1563 (18)	0.034*
H3B	0.797 (4)	1.008 (3)	0.705 (2)	0.034*

	U11	U22	U33	U12	U13	U23
Fe1	0.0192 (2)	0.0327 (3)	0.0151 (2)	−0.00481 (17)	−0.00252 (16)	−0.00163 (17)
N1	0.0186 (9)	0.0307 (9)	0.0172 (9)	−0.0021 (7)	−0.0026 (7)	−0.0026 (7)
N2	0.0214 (9)	0.0379 (10)	0.0198 (9)	−0.0024 (8)	−0.0035 (7)	−0.0022 (8)
N3	0.0273 (10)	0.0406 (10)	0.0218 (10)	−0.0020 (8)	−0.0073 (8)	−0.0014 (8)
N4	0.0242 (9)	0.0389 (10)	0.0168 (9)	−0.0043 (8)	−0.0021 (7)	−0.0034 (8)
N5	0.0211 (9)	0.0336 (9)	0.0162 (8)	−0.0053 (7)	−0.0002 (6)	−0.0033 (7)
O1	0.0260 (8)	0.0398 (9)	0.0283 (9)	−0.0044 (7)	−0.0020 (7)	−0.0033 (7)
O2	0.0526 (11)	0.0589 (11)	0.0188 (9)	−0.0333 (9)	−0.0034 (8)	−0.0035 (8)
O3	0.0234 (8)	0.0433 (9)	0.0255 (9)	−0.0014 (7)	−0.0055 (7)	0.0017 (7)
C1	0.0210 (10)	0.0285 (10)	0.0154 (10)	−0.0059 (8)	−0.0023 (8)	−0.0010 (8)

Fe1—O2	2.0868 (15)	N4—C1	1.335 (3)
Fe1—O2i	2.0868 (15)	N5—N5ii	1.245 (3)
Fe1—O1i	2.1081 (16)	N5—C1	1.400 (3)
Fe1—O1	2.1081 (16)	O1—H1A	0.854 (10)
Fe1—N1	2.2474 (16)	O1—H1B	0.851 (10)
Fe1—N1i	2.2474 (16)	O2—H2A	0.848 (10)
N1—N2	1.333 (2)	O2—H2B	0.850 (10)
N1—C1	1.338 (3)	O3—H3A	0.852 (10)
N2—N3	1.315 (3)	O3—H3B	0.844 (10)
N3—N4	1.331 (3)
O2—Fe1—O2i	180.0	N2—N1—Fe1	119.64 (12)
O2—Fe1—O1i	90.39 (7)	C1—N1—Fe1	134.93 (13)
O2i—Fe1—O1i	89.61 (7)	N3—N2—N1	109.13 (16)
O2—Fe1—O1	89.61 (7)	N2—N3—N4	110.32 (16)
O2i—Fe1—O1	90.39 (7)	N3—N4—C1	104.10 (16)
O1i—Fe1—O1	180.0	N5ii—N5—C1	114.3 (2)
O2—Fe1—N1	91.16 (6)	Fe1—O1—H1A	116.1 (17)
O2i—Fe1—N1	88.84 (6)	Fe1—O1—H1B	112.4 (17)
O1i—Fe1—N1	89.55 (6)	H1A—O1—H1B	104 (2)
O1—Fe1—N1	90.45 (6)	Fe1—O2—H2A	126.3 (16)
O2—Fe1—N1i	88.84 (6)	Fe1—O2—H2B	123.0 (16)
O2i—Fe1—N1i	91.16 (6)	H2A—O2—H2B	109 (2)
O1i—Fe1—N1i	90.45 (6)	H3A—O3—H3B	107 (2)
O1—Fe1—N1i	89.55 (6)	N4—C1—N1	111.80 (17)
N1—Fe1—N1i	180.0	N4—C1—N5	127.64 (18)
N2—N1—C1	104.65 (15)	N1—C1—N5	120.57 (17)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2A···O3	0.85 (1)	1.86 (1)	2.699 (2)	170 (2)
O1—H1A···O3iii	0.85 (1)	1.87 (1)	2.715 (2)	171 (3)
O1—H1B···N5	0.85 (1)	2.23 (2)	2.926 (2)	139 (2)
O3—H3B···N3iv	0.84 (1)	2.01 (1)	2.839 (2)	169 (2)
O3—H3A···N2v	0.85 (1)	2.00 (1)	2.843 (2)	173 (2)
O2—H2B···N3vi	0.85 (1)	2.69 (2)	3.439 (2)	148 (2)
O2—H2B···N4vi	0.85 (1)	1.99 (1)	2.840 (2)	173 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2A⋯O3	0.85 (1)	1.86 (1)	2.699 (2)	170 (2)
O1—H1A⋯O3i	0.85 (1)	1.87 (1)	2.715 (2)	171 (3)
O1—H1B⋯N5	0.85 (1)	2.23 (2)	2.926 (2)	139 (2)
O3—H3B⋯N3ii	0.84 (1)	2.01 (1)	2.839 (2)	169 (2)
O3—H3A⋯N2iii	0.85 (1)	2.00 (1)	2.843 (2)	173 (2)
O2—H2B⋯N3iv	0.85 (1)	2.69 (2)	3.439 (2)	148 (2)
O2—H2B⋯N4iv	0.85 (1)	1.99 (1)	2.840 (2)	173 (2)

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