Poly[[(μ(4)-5-amino-isophthalato)aqua-iron(II)] dihydrate].

In the title three-dimensional coordination polymer, {[Fe(C(8)H(5)NO(4))(H(2)O)]·2H(2)O}(n), the Fe(II) atom exhibits a distorted octa-hedral geometry, being coordinated by one N and four O atoms from four 5-amino-isophthalate ligands and one water mol-ecule. In addition, the crystal structure is stabilized by numerous O-H⋯O and N-H⋯O hydrogen bonds.

Related literature

For related literature, see: Wu et al. (2002 ▶); Zeng et al. (2007 ▶); Liao et al. (2006 ▶); Li et al. (2006 ▶).

Experimental

Crystal data

[Fe(C8H5NO4)(H2O)]·2H2O

M = 289.03

Triclinic,

a = 7.7418 (2) Å

b = 8.5972 (2) Å

c = 8.6938 (2) Å

α = 85.560 (1)°

β = 76.058 (1)°

γ = 66.610 (1)°

V = 515.34 (2) Å3

Z = 2

Mo Kα radiation

μ = 1.49 mm−1

T = 293 (2) K

0.20 × 0.18 × 0.17 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2004 ▶) T min = 0.755, T max = 0.786

5025 measured reflections

2009 independent reflections

1895 reflections with I > 2σ(I)

R int = 0.017

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.090

S = 1.05

2009 reflections

172 parameters

11 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.37 e Å−3

Δρmin = −0.57 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); 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/S1600536808006326/gk2125sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808006326/gk2125Isup2.hkl

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

[Fe(C8H5NO4)(H2O)]·2H2O	Z = 2
Mr = 289.03	F000 = 296
Triclinic, P1	Dx = 1.863 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 7.7418 (2) Å	Cell parameters from 1800 reflections
b = 8.5972 (2) Å	θ = 1.4–28.0º
c = 8.6938 (2) Å	µ = 1.49 mm−1
α = 85.560 (1)º	T = 293 (2) K
β = 76.058 (1)º	Block, red
γ = 66.610 (1)º	0.20 × 0.18 × 0.17 mm
V = 515.34 (2) Å3

Bruker APEXII area-detector diffractometer	2009 independent reflections
Radiation source: fine-focus sealed tube	1895 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.017
T = 293(2) K	θmax = 26.0º
φ and ω scans	θmin = 2.4º
Absorption correction: multi-scan(SADABS; Bruker, 2004)	h = −9→9
Tmin = 0.755, Tmax = 0.786	k = −10→10
5025 measured reflections	l = −10→10

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.090	w = 1/[σ2(Fo2) + (0.0536P)2 + 0.5412P] where P = (Fo2 + 2Fc2)/3
S = 1.05	(Δ/σ)max = 0.001
2009 reflections	Δρmax = 0.37 e Å−3
172 parameters	Δρmin = −0.57 e Å−3
11 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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
C1	0.2799 (3)	0.8073 (3)	0.9011 (2)	0.0165 (4)
C2	0.4454 (3)	0.7019 (3)	0.7727 (2)	0.0161 (4)
C3	0.5442 (3)	0.7791 (3)	0.6593 (2)	0.0172 (4)
H3	0.5097	0.8957	0.6633	0.021*
C4	0.6955 (3)	0.6798 (3)	0.5397 (2)	0.0168 (4)
C5	0.7464 (3)	0.5058 (3)	0.5320 (2)	0.0178 (4)
H5	0.8434	0.4414	0.4487	0.021*
C6	0.6522 (3)	0.4277 (3)	0.6494 (2)	0.0167 (4)
C7	0.5018 (3)	0.5267 (3)	0.7692 (2)	0.0178 (4)
H7	0.4382	0.4755	0.8476	0.021*
C8	0.8096 (3)	0.7607 (3)	0.4223 (2)	0.0178 (4)
Fe1	0.02840 (4)	0.88499 (4)	1.21504 (3)	0.01967 (14)
N1	0.7168 (3)	0.2480 (2)	0.6517 (2)	0.0204 (4)
H1A	0.7573	0.2077	0.5513	0.025*
H1B	0.6164	0.2203	0.6995	0.025*
O1	0.2198 (2)	0.7325 (2)	1.01815 (18)	0.0251 (4)
O2	0.2094 (2)	0.96615 (19)	0.88749 (19)	0.0208 (3)
O3	0.8199 (3)	0.8942 (2)	0.46223 (19)	0.0243 (4)
O4	0.8971 (2)	0.6932 (2)	0.28758 (18)	0.0252 (4)
O1W	0.0523 (3)	1.1127 (2)	1.2728 (2)	0.0341 (4)
H1W	0.112 (5)	1.105 (4)	1.340 (3)	0.051*
H2W	0.065 (5)	1.189 (3)	1.217 (3)	0.051*
O2W	0.0978 (4)	0.3865 (3)	0.1118 (3)	0.0480 (6)
H4W	0.074 (5)	0.464 (4)	0.177 (4)	0.072*
H3W	−0.001 (3)	0.401 (3)	0.078 (3)	0.072*
O3W	0.4365 (3)	0.1532 (3)	0.9066 (3)	0.0482 (6)
H5W	0.376 (5)	0.110 (5)	0.867 (5)	0.072*
H6W	0.360 (4)	0.231 (4)	0.972 (4)	0.072*

	U11	U22	U33	U12	U13	U23
C1	0.0130 (10)	0.0204 (11)	0.0149 (10)	−0.0057 (9)	−0.0015 (8)	−0.0024 (8)
C2	0.0146 (10)	0.0162 (11)	0.0146 (9)	−0.0043 (9)	−0.0008 (8)	0.0006 (8)
C3	0.0171 (10)	0.0140 (10)	0.0172 (10)	−0.0045 (8)	−0.0007 (8)	0.0008 (8)
C4	0.0159 (10)	0.0189 (11)	0.0144 (9)	−0.0070 (9)	−0.0015 (8)	0.0023 (8)
C5	0.0155 (10)	0.0177 (11)	0.0152 (10)	−0.0034 (9)	0.0014 (8)	−0.0031 (8)
C6	0.0167 (10)	0.0141 (10)	0.0180 (10)	−0.0047 (9)	−0.0040 (8)	0.0008 (8)
C7	0.0171 (10)	0.0172 (11)	0.0162 (10)	−0.0065 (9)	0.0003 (8)	0.0020 (8)
C8	0.0143 (10)	0.0189 (11)	0.0164 (10)	−0.0045 (9)	−0.0015 (8)	0.0046 (8)
Fe1	0.0206 (2)	0.0162 (2)	0.0187 (2)	−0.00647 (15)	0.00079 (13)	−0.00049 (12)
N1	0.0215 (10)	0.0140 (9)	0.0234 (9)	−0.0064 (8)	−0.0008 (7)	−0.0024 (7)
O1	0.0263 (9)	0.0215 (8)	0.0176 (8)	−0.0064 (7)	0.0075 (6)	0.0003 (6)
O2	0.0173 (8)	0.0148 (8)	0.0255 (8)	−0.0027 (6)	−0.0020 (6)	−0.0015 (6)
O3	0.0296 (9)	0.0217 (8)	0.0216 (8)	−0.0140 (7)	0.0013 (7)	0.0010 (6)
O4	0.0289 (9)	0.0252 (9)	0.0169 (8)	−0.0124 (8)	0.0065 (6)	−0.0010 (6)
O1W	0.0553 (13)	0.0231 (9)	0.0353 (10)	−0.0223 (9)	−0.0204 (9)	0.0055 (7)
O2W	0.0719 (16)	0.0267 (10)	0.0453 (12)	−0.0136 (11)	−0.0229 (11)	−0.0003 (9)
O3W	0.0409 (12)	0.0553 (15)	0.0587 (14)	−0.0314 (11)	−0.0048 (10)	−0.0085 (11)

C1—O1	1.254 (3)	C8—O3	1.262 (3)
C1—O2	1.262 (3)	Fe1—O1	2.1040 (16)
C1—C2	1.502 (3)	Fe1—O2i	2.1364 (16)
C2—C3	1.392 (3)	Fe1—O1W	2.1458 (17)
C2—C7	1.393 (3)	Fe1—O4ii	2.2387 (17)
C3—C4	1.392 (3)	Fe1—O3ii	2.3416 (16)
C3—H3	0.9300	Fe1—N1iii	2.376 (2)
C4—C5	1.390 (3)	N1—H1A	0.9000
C4—C8	1.499 (3)	N1—H1B	0.9000
C5—C6	1.396 (3)	O1W—H1W	0.815 (10)
C5—H5	0.9300	O1W—H2W	0.809 (9)
C6—C7	1.390 (3)	O2W—H4W	0.842 (10)
C6—N1	1.422 (3)	O2W—H3W	0.844 (10)
C7—H7	0.9300	O3W—H5W	0.843 (10)
C8—O4	1.256 (3)	O3W—H6W	0.840 (10)
O1—C1—O2	123.12 (19)	O1—Fe1—O4ii	90.79 (6)
O1—C1—C2	118.08 (19)	O2i—Fe1—O4ii	89.97 (6)
O2—C1—C2	118.80 (18)	O1W—Fe1—O4ii	148.03 (7)
C3—C2—C7	120.2 (2)	O1—Fe1—O3ii	145.97 (6)
C3—C2—C1	119.97 (19)	O2i—Fe1—O3ii	91.37 (6)
C7—C2—C1	119.81 (19)	O1W—Fe1—O3ii	90.96 (7)
C2—C3—C4	119.2 (2)	O4ii—Fe1—O3ii	57.10 (6)
C2—C3—H3	120.4	O1—Fe1—N1iii	85.72 (7)
C4—C3—H3	120.4	O2i—Fe1—N1iii	172.50 (6)
C5—C4—C3	120.64 (19)	O1W—Fe1—N1iii	83.48 (7)
C5—C4—C8	119.82 (19)	O4ii—Fe1—N1iii	94.39 (7)
C3—C4—C8	119.5 (2)	O3ii—Fe1—N1iii	85.91 (6)
C4—C5—C6	120.03 (19)	C6—N1—Fe1iii	113.51 (14)
C4—C5—H5	120.0	C6—N1—H1A	108.9
C6—C5—H5	120.0	Fe1iii—N1—H1A	108.9
C7—C6—C5	119.3 (2)	C6—N1—H1B	108.9
C7—C6—N1	120.25 (19)	Fe1iii—N1—H1B	108.9
C5—C6—N1	120.36 (19)	H1A—N1—H1B	107.7
C6—C7—C2	120.5 (2)	C1—O1—Fe1	116.73 (14)
C6—C7—H7	119.7	C1—O2—Fe1i	127.68 (14)
C2—C7—H7	119.7	C8—O3—Fe1iv	88.55 (12)
O4—C8—O3	120.90 (19)	C8—O4—Fe1iv	93.43 (13)
O4—C8—C4	119.9 (2)	Fe1—O1W—H1W	116 (2)
O3—C8—C4	119.15 (19)	Fe1—O1W—H2W	130 (2)
O1—Fe1—O2i	100.34 (7)	H1W—O1W—H2W	105.6 (16)
O1—Fe1—O1W	120.69 (8)	H4W—O2W—H3W	110.9 (17)
O2i—Fe1—O1W	89.59 (7)	H5W—O3W—H6W	111.2 (18)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H3W···O2Wv	0.844 (10)	2.377 (9)	2.892 (5)	119.9 (9)
O3W—H5W···O2vi	0.843 (10)	2.09 (2)	2.852 (3)	151 (4)
O3W—H6W···O2Wvii	0.840 (10)	2.071 (19)	2.865 (3)	157 (3)
O2W—H4W···O4viii	0.842 (10)	2.05 (2)	2.816 (3)	151 (3)
O1W—H2W···O2Wix	0.809 (9)	1.943 (12)	2.745 (3)	171 (3)
O1W—H1W···O3x	0.815 (10)	1.914 (14)	2.705 (3)	163 (4)
N1—H1B···O3W	0.90	2.19	3.015 (3)	153

Table 1

Selected bond lengths (Å)

Fe1—O1	2.1040 (16)
Fe1—O2i	2.1364 (16)
Fe1—O1W	2.1458 (17)
Fe1—O4ii	2.2387 (17)
Fe1—O3ii	2.3416 (16)
Fe1—N1iii	2.376 (2)

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

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H3W⋯O2Wiv	0.844 (10)	2.377 (9)	2.892 (5)	119.9 (9)
O3W—H5W⋯O2v	0.843 (10)	2.09 (2)	2.852 (3)	151 (4)
O3W—H6W⋯O2Wvi	0.840 (10)	2.071 (19)	2.865 (3)	157 (3)
O2W—H4W⋯O4vii	0.842 (10)	2.05 (2)	2.816 (3)	151 (3)
O1W—H2W⋯O2Wviii	0.809 (9)	1.943 (12)	2.745 (3)	171 (3)
O1W—H1W⋯O3ix	0.815 (10)	1.914 (14)	2.705 (3)	163 (4)
N1—H1B⋯O3W	0.90	2.19	3.015 (3)	153

Symmetry codes: (iv) ; (v) ; (vi) ; (vii) ; (viii) ; (ix) .