Aqua(nitrilo­triacetato)­(1,10-phenanthroline)iron(III) monohydrate: a seven-coordinate iron(III) complex

Feng, Y.-Y.; Ong, S.-L.; Hu, J.-Y.; Ng, W.-J.

doi:10.1107/S0108270101017036

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Aqua(nitrilotriacetato)(1,10-phenanthroline)iron(III) monohydrate: a seven-coordinate iron(III) complex

Y.-Y. Feng, S.-L. Ong, J.-Y. Hu and W.-J. Ng

Reaction of 1,10-phenanthroline (phen) with iron trichloride in the presence of sodium nitrilotriacetate (NTA) resulted in the formation of red crystals of the title complex, [Fe(C₆H₆NO₆)(C₁₂H₈N₂)(H₂O)]·H₂O. The Fe atom has a distorted capped trigonal prismatic coordination comprised of one tetradentate NTA, one bidentate phen molecule and a water molecule. Intermolecular O-H

O hydrogen bonds link the molecules into infinite chains. The chains are crosslinked by hydrogen bonds involving the solvent water molecule, leading to an infinite ladder packing mode.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270101017036/ta1352sup1.cif Contains datablocks FYY, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270101017036/ta1352Isup2.hkl Contains datablock I

CCDC reference: 180137

Comment top

The structures of several iron(III) complexes containing coordinated tetradentate NTA (Clegg et al., 1984; White et al., 1984; Heath et al., 1992; Fujita et al., 1994; Powell et al., 1995) have been reported due to the unique reactivity of Fe(III)-NTA solutions (Awai et al., 1979; Goddard et al., 1986). With the exception of the seven-coordinate [Fe(NTA)₂]^3- ion (Clegg et al., 1984), the iron atoms in all the known Fe-NTA complexes are six-coordinate. To the best of our knowledge, seven-coordinate iron(III) compounds are also rare (Marlin et al., 2000; Sanchiz et al., 1997; Finnen et al., 1991; Fleischer & Hawkinson, 1967). Herein we report the X-ray structure of a seven-coordinate iron centre compound, [Fe(NTA)(Phen)(H₂O)]·H₂O (I).

Unlike most seven-coordinate iron(III) complexes which usually have pentagonal bipyramidal geometries, the Fe atom in (I) lies near the centre of a distorted capped trigonal prism: O1, O3 and N2; and O5, O7 and N1 make up the two triangular ends of the distorted trigonal prism, while N3 (of NTA) occupies the capped position (Fig. 1). The Fe—O7 (water) bond length is significantly longer than the Fe—O bond lengths to NTA (Table 1), but the latter are similar to those previously observed in Fe(NTA) complexes (Clegg et al., 1984; White et al., 1984; Heath et al., 1992; Fujita et al., 1994; Powell et al., 1995). The Fe—N3 bond length is significantly longer than the average value of the Fe—N(Phen) bonds [2.2340 (13) Å]. Steric effects due to the constraints on the NTA ligand, required by its tetradentate ligation, may be responsible for the difference in the Fe—N bond lengths. The molecules are packed in such a way that the intermolecular O—H···O hydrogen bonding interconnections [2.696 (2) Å] between the coordinated water molecule and the carboxylate oxygen (O2) in the NTA ligand (Table 2) results in infinite chains of molecules. Each solvent water molecule bridges two iron complex molecules through long-range intermolecular hydrogen bonds O8—H···O and forms the rung of the infinite ladder packing mode.

Experimental top

Preparation of (I). A methanol solution of phen (36.02 mg, 0.2 mmol) was slowly added to a methanol solution of FeCl₃·6H₂O (54.06 mg, 0.2 mmol), followed by a water solution of Na[N(CH₂COO)₃] (51.42 mg, 0.2 mmol). Well shaped red polyhedral crystals of (I) were separated from the mother liquor by slow evaporation at room temperature after three weeks. They were filtered of, washed with a small amount of water, and dried in air. The yield is 25%. Anal. Calcd for C₁₈H₂₀N₃O₈Fe: C, 46.77; H, 4.36; N, 9.09%. Found: C, 46.93; H, 4.62; N, 9.35%.

Computing details top

Data collection: KappaCCD (Nonius B. V., 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Bruker SHELXTL V5.1 (Sheldrick, 1998); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top

Fig. 1. An ORTEP diagram of (I) and atom labelling, showing 50% probability displacement ellipsoids. H atoms have been omitted for clarity.

(I) top

Crystal data top

[Fe(C₆H₆NO₆)(C₁₂H₈N₂)(H₂O)].H₂O	F(000) = 948
M_r = 460.20	D_x = 1.637 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.7051 (5) Å	Cell parameters from 24260 reflections
b = 8.0381 (3) Å	θ = 3.5–27.9°
c = 19.8739 (7) Å	µ = 0.86 mm⁻¹
β = 92.879 (2)°	T = 293 K
V = 1867.51 (12) Å³	Polyhedron, red
Z = 4	0.27 × 0.16 × 0.11 mm

Data collection top

NONIUS KappaCCD diffractometer	4467 independent reflections
Radiation source: fine-focus sealed tube	3086 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.066
Detector resolution: 0.76 pixels mm^-1	θ_max = 27.9°, θ_min = 3.5°
ω scans	h = −15→15
Absorption correction: empirical (using intensity measurements) (Blessing, 1995, 1997)	k = −10→10
T_min = 0.789, T_max = 0.909	l = −25→26
24260 measured reflections

Refinement top

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.098	All H-atom parameters refined
S = 1.02	w = 1/[σ²(F_o²) + (0.0476P)² + 0.1433P] where P = (F_o² + 2F_c²)/3
4467 reflections	(Δ/σ)_max = 0.001
343 parameters	Δρ_max = 0.50 e Å⁻³
0 restraints	Δρ_min = −0.42 e Å⁻³

Crystal data top

[Fe(C₆H₆NO₆)(C₁₂H₈N₂)(H₂O)].H₂O	V = 1867.51 (12) Å³
M_r = 460.20	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 11.7051 (5) Å	µ = 0.86 mm⁻¹
b = 8.0381 (3) Å	T = 293 K
c = 19.8739 (7) Å	0.27 × 0.16 × 0.11 mm
β = 92.879 (2)°

Data collection top

NONIUS KappaCCD diffractometer	4467 independent reflections
Absorption correction: empirical (using intensity measurements) (Blessing, 1995, 1997)	3086 reflections with I > 2σ(I)
T_min = 0.789, T_max = 0.909	R_int = 0.066
24260 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.040	0 restraints
wR(F²) = 0.098	All H-atom parameters refined
S = 1.02	Δρ_max = 0.50 e Å⁻³
4467 reflections	Δρ_min = −0.42 e Å⁻³
343 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe	0.20451 (3)	0.26301 (3)	0.123392 (15)	0.02161 (11)
O1	0.28839 (13)	0.05034 (18)	0.15071 (8)	0.0283 (4)
O2	0.28711 (15)	−0.22592 (19)	0.14949 (10)	0.0388 (4)
O3	0.08277 (13)	0.23425 (17)	0.04966 (7)	0.0267 (4)
O4	−0.09738 (15)	0.1759 (2)	0.01638 (8)	0.0418 (4)
O5	0.16469 (15)	0.3437 (2)	0.21563 (8)	0.0353 (4)
O6	0.14334 (16)	0.2722 (2)	0.32247 (8)	0.0413 (5)
O7	0.17502 (19)	0.5088 (2)	0.09580 (9)	0.0337 (4)
O8	0.05410 (18)	0.0701 (2)	0.42309 (12)	0.0444 (5)
N1	0.37406 (17)	0.3730 (2)	0.15566 (9)	0.0287 (5)
N2	0.31620 (16)	0.2314 (2)	0.03656 (9)	0.0262 (4)
N3	0.06959 (16)	0.0781 (2)	0.16354 (9)	0.0251 (4)
H1	0.340 (2)	0.454 (3)	0.2449 (13)	0.045 (8)*
H2	0.529 (3)	0.553 (4)	0.2748 (15)	0.071 (10)*
H3	0.672 (3)	0.527 (4)	0.1961 (15)	0.073 (10)*
H5	0.717 (3)	0.418 (3)	0.0848 (13)	0.047 (9)*
H6	0.681 (2)	0.292 (3)	−0.0165 (13)	0.043 (8)*
H8	0.529 (2)	0.160 (3)	−0.0955 (13)	0.050 (8)*
H9	0.340 (2)	0.079 (3)	−0.1116 (14)	0.053 (8)*
H10	0.211 (2)	0.117 (3)	−0.0263 (12)	0.042 (8)*
H13A	0.091 (2)	−0.094 (3)	0.0944 (13)	0.040 (7)*
H13B	0.076 (2)	−0.178 (4)	0.1637 (13)	0.049 (8)*
H15A	−0.069 (2)	0.232 (3)	0.1548 (12)	0.036 (7)*
H15B	−0.098 (2)	0.047 (3)	0.1334 (11)	0.032 (7)*
H17B	0.001 (2)	0.080 (3)	0.2557 (12)	0.043 (7)*
H17A	0.122 (2)	−0.011 (3)	0.2557 (12)	0.040 (7)*
H20	0.083 (3)	0.129 (4)	0.3952 (14)	0.051 (10)*
H21	0.069 (3)	0.109 (4)	0.4611 (17)	0.073 (12)*
H22	0.214 (3)	0.591 (4)	0.1193 (15)	0.079 (11)*
H23	0.110 (3)	0.531 (4)	0.0908 (16)	0.069 (12)*
C1	0.4008 (3)	0.4463 (3)	0.21448 (14)	0.0402 (6)
C2	0.5106 (3)	0.5040 (4)	0.23225 (17)	0.0526 (8)
C3	0.5943 (3)	0.4867 (4)	0.18794 (17)	0.0554 (9)
C4	0.5701 (2)	0.4103 (3)	0.12480 (14)	0.0418 (7)
C5	0.6526 (3)	0.3853 (4)	0.07545 (18)	0.0547 (9)
C6	0.6247 (3)	0.3126 (4)	0.01623 (18)	0.0532 (8)
C7	0.5102 (2)	0.2566 (3)	0.00021 (13)	0.0379 (6)
C8	0.4760 (3)	0.1794 (4)	−0.06066 (14)	0.0461 (7)
C9	0.3655 (3)	0.1299 (4)	−0.07095 (14)	0.0441 (7)
C10	0.2876 (2)	0.1575 (3)	−0.02136 (12)	0.0354 (6)
C11	0.4272 (2)	0.2796 (3)	0.04767 (12)	0.0289 (5)
C12	0.4576 (2)	0.3564 (3)	0.11131 (12)	0.0287 (5)
C13	0.1083 (2)	−0.0849 (3)	0.13960 (13)	0.0274 (5)
C14	0.2375 (2)	−0.0907 (3)	0.14758 (11)	0.0251 (5)
C15	−0.0399 (2)	0.1308 (3)	0.13152 (12)	0.0309 (5)
C16	−0.0208 (2)	0.1821 (3)	0.05961 (11)	0.0287 (5)
C17	0.0738 (2)	0.0869 (3)	0.23721 (11)	0.0302 (5)
C18	0.1315 (2)	0.2460 (3)	0.26142 (11)	0.0270 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe	0.01980 (18)	0.02124 (17)	0.02356 (17)	−0.00200 (13)	−0.00100 (12)	−0.00070 (13)
O1	0.0219 (9)	0.0247 (8)	0.0378 (9)	−0.0034 (7)	−0.0044 (7)	0.0022 (7)
O2	0.0304 (10)	0.0242 (8)	0.0614 (11)	0.0027 (7)	−0.0021 (9)	−0.0012 (8)
O3	0.0219 (9)	0.0320 (8)	0.0259 (8)	−0.0017 (7)	−0.0017 (6)	−0.0010 (7)
O4	0.0270 (10)	0.0580 (11)	0.0392 (10)	−0.0019 (9)	−0.0103 (8)	−0.0049 (9)
O5	0.0426 (11)	0.0290 (9)	0.0349 (9)	−0.0087 (8)	0.0087 (8)	−0.0085 (8)
O6	0.0451 (12)	0.0517 (11)	0.0272 (9)	−0.0026 (9)	0.0037 (8)	−0.0091 (8)
O7	0.0324 (12)	0.0230 (8)	0.0449 (10)	0.0016 (8)	−0.0073 (9)	0.0018 (8)
O8	0.0452 (13)	0.0447 (11)	0.0427 (12)	−0.0076 (9)	−0.0034 (10)	0.0027 (11)
N1	0.0270 (12)	0.0257 (10)	0.0328 (11)	−0.0036 (8)	−0.0061 (9)	0.0014 (9)
N2	0.0208 (10)	0.0289 (10)	0.0287 (10)	0.0004 (8)	−0.0006 (8)	0.0021 (8)
N3	0.0229 (11)	0.0258 (9)	0.0264 (9)	0.0015 (8)	0.0006 (8)	−0.0030 (8)
C1	0.0395 (17)	0.0394 (14)	0.0404 (15)	−0.0066 (13)	−0.0106 (13)	−0.0018 (13)
C2	0.047 (2)	0.0532 (18)	0.0554 (18)	−0.0122 (15)	−0.0236 (17)	−0.0089 (16)
C3	0.0316 (18)	0.0586 (19)	0.073 (2)	−0.0156 (15)	−0.0228 (17)	0.0024 (16)
C4	0.0233 (15)	0.0418 (15)	0.0594 (17)	−0.0060 (12)	−0.0079 (13)	0.0111 (13)
C5	0.0227 (17)	0.064 (2)	0.077 (2)	−0.0097 (15)	−0.0028 (16)	0.0150 (18)
C6	0.0267 (17)	0.066 (2)	0.068 (2)	0.0020 (15)	0.0142 (16)	0.0162 (18)
C7	0.0254 (14)	0.0427 (15)	0.0462 (15)	0.0035 (12)	0.0061 (11)	0.0107 (12)
C8	0.0363 (18)	0.0581 (17)	0.0455 (16)	0.0122 (14)	0.0171 (14)	0.0024 (15)
C9	0.0404 (19)	0.0567 (17)	0.0355 (14)	0.0045 (14)	0.0063 (13)	−0.0085 (14)
C10	0.0300 (16)	0.0430 (14)	0.0334 (13)	0.0010 (12)	0.0024 (12)	−0.0045 (12)
C11	0.0218 (13)	0.0271 (11)	0.0377 (13)	0.0013 (10)	−0.0003 (10)	0.0096 (10)
C12	0.0203 (13)	0.0269 (11)	0.0383 (13)	−0.0015 (10)	−0.0053 (10)	0.0074 (11)
C13	0.0251 (14)	0.0238 (12)	0.0332 (13)	−0.0031 (10)	−0.0012 (11)	−0.0050 (11)
C14	0.0248 (13)	0.0237 (11)	0.0266 (11)	−0.0002 (10)	−0.0002 (10)	0.0003 (9)
C15	0.0178 (13)	0.0338 (13)	0.0409 (14)	−0.0008 (11)	0.0009 (11)	−0.0012 (12)
C16	0.0224 (14)	0.0292 (12)	0.0340 (13)	0.0016 (10)	−0.0030 (10)	−0.0069 (10)
C17	0.0312 (15)	0.0332 (13)	0.0263 (12)	−0.0043 (11)	0.0035 (11)	−0.0017 (10)
C18	0.0218 (12)	0.0319 (12)	0.0278 (12)	0.0043 (10)	0.0047 (9)	−0.0033 (11)

Geometric parameters (Å, º) top

Fe—O3	2.0054 (15)	C2—H2	0.95 (3)
Fe—O5	2.0208 (15)	C3—C4	1.413 (4)
Fe—O1	2.0316 (15)	C3—H3	0.97 (3)
Fe—O7	2.0744 (16)	C4—C12	1.400 (3)
Fe—N2	2.2311 (19)	C4—C5	1.424 (4)
Fe—N1	2.2370 (19)	C5—C6	1.340 (5)
Fe—N3	2.3381 (19)	C5—H5	0.81 (3)
O1—C14	1.281 (3)	C6—C7	1.434 (4)
O2—C14	1.232 (3)	C6—H6	0.97 (3)
O3—C16	1.307 (3)	C7—C11	1.400 (3)
O4—C16	1.211 (3)	C7—C8	1.400 (4)
O5—C18	1.277 (3)	C8—C9	1.358 (4)
O6—C18	1.232 (3)	C8—H8	0.96 (3)
O7—H22	0.92 (4)	C9—C10	1.394 (4)
O7—H23	0.79 (4)	C9—H9	0.94 (3)
O8—H20	0.81 (3)	C10—H10	0.96 (3)
O8—H21	0.83 (3)	C11—C12	1.436 (3)
N1—C1	1.332 (3)	C13—C14	1.513 (3)
N1—C12	1.355 (3)	C13—H13A	0.92 (2)
N2—C10	1.324 (3)	C13—H13B	0.97 (3)
N2—C11	1.363 (3)	C15—C16	1.515 (3)
N3—C17	1.464 (3)	C15—H15A	1.01 (2)
N3—C15	1.465 (3)	C15—H15B	0.96 (2)
N3—C13	1.473 (3)	C17—C18	1.513 (3)
C1—C2	1.395 (4)	C17—H17B	0.95 (3)
C1—H1	0.96 (3)	C17—H17A	1.02 (3)
C2—C3	1.357 (5)

O3—Fe—O5	120.80 (7)	C6—C5—C4	121.5 (3)
O3—Fe—O1	114.48 (6)	C6—C5—H5	122 (2)
O5—Fe—O1	99.09 (7)	C4—C5—H5	117 (2)
O3—Fe—O7	79.28 (7)	C5—C6—C7	121.1 (3)
O5—Fe—O7	83.76 (7)	C5—C6—H6	121.3 (16)
O1—Fe—O7	160.68 (8)	C7—C6—H6	117.6 (16)
O3—Fe—N2	81.03 (7)	C11—C7—C8	117.5 (2)
O5—Fe—N2	155.35 (7)	C11—C7—C6	118.8 (3)
O1—Fe—N2	79.45 (7)	C8—C7—C6	123.7 (3)
O7—Fe—N2	90.01 (7)	C9—C8—C7	119.3 (3)
O3—Fe—N1	147.42 (6)	C9—C8—H8	118.9 (16)
O5—Fe—N1	81.66 (7)	C7—C8—H8	121.9 (16)
O1—Fe—N1	81.16 (6)	C8—C9—C10	119.9 (3)
O7—Fe—N1	80.37 (8)	C8—C9—H9	121.3 (18)
N2—Fe—N1	73.79 (7)	C10—C9—H9	118.7 (18)
O3—Fe—N3	73.07 (6)	N2—C10—C9	122.7 (3)
O5—Fe—N3	72.78 (6)	N2—C10—H10	116.0 (15)
O1—Fe—N3	72.51 (6)	C9—C10—H10	121.2 (15)
O7—Fe—N3	126.11 (8)	N2—C11—C7	122.8 (2)
N2—Fe—N3	128.58 (6)	N2—C11—C12	117.1 (2)
N1—Fe—N3	139.31 (6)	C7—C11—C12	120.1 (2)
C14—O1—Fe	120.96 (14)	N1—C12—C4	123.2 (2)
C16—O3—Fe	123.84 (14)	N1—C12—C11	117.4 (2)
C18—O5—Fe	122.78 (14)	C4—C12—C11	119.4 (2)
Fe—O7—H22	119 (2)	N3—C13—C14	108.38 (18)
Fe—O7—H23	113 (2)	N3—C13—H13A	109.4 (16)
H22—O7—H23	111 (3)	C14—C13—H13A	105.9 (16)
H20—O8—H21	109 (3)	N3—C13—H13B	112.9 (16)
C1—N1—C12	118.0 (2)	C14—C13—H13B	109.6 (16)
C1—N1—Fe	126.30 (19)	H13A—C13—H13B	110 (2)
C12—N1—Fe	115.67 (14)	O2—C14—O1	124.2 (2)
C10—N2—C11	117.7 (2)	O2—C14—C13	119.8 (2)
C10—N2—Fe	126.26 (17)	O1—C14—C13	115.98 (19)
C11—N2—Fe	115.68 (15)	N3—C15—C16	108.7 (2)
C17—N3—C15	113.89 (19)	N3—C15—H15A	110.4 (14)
C17—N3—C13	111.76 (18)	C16—C15—H15A	106.4 (13)
C15—N3—C13	113.18 (18)	N3—C15—H15B	113.0 (14)
C17—N3—Fe	108.72 (13)	C16—C15—H15B	111.5 (14)
C15—N3—Fe	105.03 (13)	H15A—C15—H15B	106.6 (19)
C13—N3—Fe	103.37 (14)	O4—C16—O3	124.4 (2)
N1—C1—C2	122.8 (3)	O4—C16—C15	121.3 (2)
N1—C1—H1	115.7 (16)	O3—C16—C15	114.33 (19)
C2—C1—H1	121.5 (16)	N3—C17—C18	110.55 (19)
C3—C2—C1	119.2 (3)	N3—C17—H17B	113.4 (15)
C3—C2—H2	119 (2)	C18—C17—H17B	108.9 (16)
C1—C2—H2	122 (2)	N3—C17—H17A	108.2 (14)
C2—C3—C4	120.2 (3)	C18—C17—H17A	107.8 (14)
C2—C3—H3	123.8 (19)	H17B—C17—H17A	108 (2)
C4—C3—H3	116.1 (19)	O6—C18—O5	125.0 (2)
C12—C4—C3	116.7 (3)	O6—C18—C17	118.9 (2)
C12—C4—C5	119.2 (3)	O5—C18—C17	116.09 (19)
C3—C4—C5	124.1 (3)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H20···O6	0.82 (3)	2.00 (3)	2.818 (3)	176 (4)
O8—H21···O3ⁱ	0.83 (3)	2.16 (3)	2.971 (3)	164 (4)
O7—H22···O2ⁱⁱ	0.92 (3)	1.79 (3)	2.696 (2)	168 (3)
O7—H23···O8ⁱⁱⁱ	0.78 (4)	1.95 (4)	2.734 (3)	176 (4)

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) x, y+1, z; (iii) −x, y+1/2, −z+1/2.

Experimental details

Crystal data
Chemical formula	[Fe(C₆H₆NO₆)(C₁₂H₈N₂)(H₂O)].H₂O
M_r	460.20
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	293
a, b, c (Å)	11.7051 (5), 8.0381 (3), 19.8739 (7)
β (°)	92.879 (2)
V (Å³)	1867.51 (12)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.86
Crystal size (mm)	0.27 × 0.16 × 0.11

Data collection
Diffractometer	NONIUS KappaCCD diffractometer
Absorption correction	Empirical (using intensity measurements) (Blessing, 1995, 1997)
T_min, T_max	0.789, 0.909
No. of measured, independent and observed [I > 2σ(I)] reflections	24260, 4467, 3086
R_int	0.066
(sin θ/λ)_max (Å⁻¹)	0.659

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.040, 0.098, 1.02
No. of reflections	4467
No. of parameters	343
H-atom treatment	All H-atom parameters refined
Δρ_max, Δρ_min (e Å⁻³)	0.50, −0.42

Computer programs: KappaCCD (Nonius B. V., 1998), HKL SCALEPACK (Otwinowski & Minor, 1997), HKL DENZO (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), Bruker SHELXTL V5.1 (Sheldrick, 1998).

Selected bond lengths (Å) top

Fe—O3	2.0054 (15)	Fe—N2	2.2311 (19)
Fe—O5	2.0208 (15)	Fe—N1	2.2370 (19)
Fe—O1	2.0316 (15)	Fe—N3	2.3381 (19)
Fe—O7	2.0744 (16)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H20···O6	0.82 (3)	2.00 (3)	2.818 (3)	176 (4)
O8—H21···O3ⁱ	0.83 (3)	2.16 (3)	2.971 (3)	164 (4)
O7—H22···O2ⁱⁱ	0.92 (3)	1.79 (3)	2.696 (2)	168 (3)
O7—H23···O8ⁱⁱⁱ	0.78 (4)	1.95 (4)	2.734 (3)	176 (4)

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) x, y+1, z; (iii) −x, y+1/2, −z+1/2.

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Aqua(nitrilo­triacetato)­(1,10-phenanthroline)iron(III) monohydrate: a seven-coordinate iron(III) complex

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Aqua(nitrilotriacetato)(1,10-phenanthroline)iron(III) monohydrate: a seven-coordinate iron(III) complex