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The title complex (systematic name; {2,2'-[o-phenyl­ene­bis­(nitrilo­methyl­idyne)]diphenolato}iron(II)), [Fe(C20H14N2O2)], is a mononuclear iron(II) complex with a distorted square-planar coordination geometry. The central Fe2+ ion is four-coordinated by two O and two N atoms from a Schiff base ligand, which is obtained by condensing 1,2-diamino­benzene and two equivalents of salicylaldehyde in acetonitrile.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807029601/om2132sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807029601/om2132Isup2.hkl
Contains datablock I

CCDC reference: 654799

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.054
  • wR factor = 0.170
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.689 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44 O2 -FE1 -N1 -C7 -33.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 47 O2 -FE1 -N1 -C6 142.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 57 O1 -FE1 -N2 -C20 -14.00 18.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 60 O1 -FE1 -N2 -C1 17.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 N2 -FE1 -O1 -C13 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 71 N1 -FE1 -O2 -C14 -132.00 6.00 1.555 1.555 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 3106 Count of symmetry unique reflns 1827 Completeness (_total/calc) 170.01% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1279 Fraction of Friedel pairs measured 0.700 Are heavy atom types Z>Si present yes PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1 (3) 3.38
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

Because of their interesting physical and biological properties, many iron complexes with amines or imines have structurally been studied (Liu, et al. 2004, You, et al. 2004a, 2004b, You, et al. 2005, Zhu, 2003a). When trying to synthesize iron(II) complexes with a Schiff base, condensed from salicylaldehyde and N-1,2-diaminobenzene, we isolated the title Fe(II) complex.

The title complex is a discrete iron(II) complex. The central iron(II) atom is four-coordinated by two oxygen atoms and two nitrogen atoms from a Schiff base ligand. The Schiff base acts as a tetradentate ligand. The iron(II) atom is in a distorted planar square coordination geometry.

Interestingly, all the atoms, including the hydrogen atoms, are in a plane with the mean deviation of 0.100 (2) /%A.

Related literature top

For related literature, see: Liu et al. (2004); You & Zhu (2004); You et al. (2004, 2005); Zhu et al. (2003).

Experimental top

All the solvents and chemicals were used as bought from Shanghai Chmical Company, Shanghai China, without further purification. 1,2-diaminobenzene and two equivalents of salicylaldehyde were dissolved in acetonitrile at room temperature with stirring. Five minutes later, equimolar Fe(ClO4)2·6H2O in methanol was added to the above solution, giving a clear dark green solution. Large green crystals precipitated after the solution was stood still in air for three days. These crystals were filtered, washed with acetonitrile/methanol (v:v = 1:1) for three times, and dried in air. Yield: 93%.

When using FeCl2·4H2O, Fe(NO3)2·6H2O, FeSO4·7H2O, or Fe(CH3COO)2·2H2O replaced Fe(ClO4)2·6H2O in the above reaction, the same product was isolated with the yields 65%, 46%, 70%, and 41%, respectively.

Refinement top

C-bound H atoms were included in the riding model approximation with C—H = 0.93–0.97 Å, and with Uiso(H) = 1.2Ueq(C).

Structure description top

Because of their interesting physical and biological properties, many iron complexes with amines or imines have structurally been studied (Liu, et al. 2004, You, et al. 2004a, 2004b, You, et al. 2005, Zhu, 2003a). When trying to synthesize iron(II) complexes with a Schiff base, condensed from salicylaldehyde and N-1,2-diaminobenzene, we isolated the title Fe(II) complex.

The title complex is a discrete iron(II) complex. The central iron(II) atom is four-coordinated by two oxygen atoms and two nitrogen atoms from a Schiff base ligand. The Schiff base acts as a tetradentate ligand. The iron(II) atom is in a distorted planar square coordination geometry.

Interestingly, all the atoms, including the hydrogen atoms, are in a plane with the mean deviation of 0.100 (2) /%A.

For related literature, see: Liu et al. (2004); You & Zhu (2004); You et al. (2004, 2005); Zhu et al. (2003).

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 30% probability displacement ellipsoids and the atom-numbering scheme.
{2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}iron(II) top
Crystal data top
Fe(C20H14N2O2)]F(000) = 760
Mr = 370.18Dx = 1.564 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 1882 reflections
a = 5.4675 (10) Åθ = 2.2–24.8°
b = 16.616 (4) ŵ = 0.98 mm1
c = 17.310 (3) ÅT = 298 K
V = 1572.6 (5) Å3Block, green
Z = 40.30 × 0.20 × 0.20 mm
Data collection top
Bruker APEX area-detector
diffractometer
3106 independent reflections
Radiation source: fine-focus sealed tube2404 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
φ and ω scansθmax = 26.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.759, Tmax = 0.829k = 2020
11948 measured reflectionsl = 2121
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.054H-atom parameters constrained
wR(F2) = 0.170 w = 1/[σ2(Fo2) + (0.1483P)2 + 4.4994P]
where P = (Fo2 + 2Fc2)/3
S = 0.69(Δ/σ)max = 0.003
3106 reflectionsΔρmax = 0.45 e Å3
226 parametersΔρmin = 0.27 e Å3
0 restraintsAbsolute structure: Flack (1983), 1279 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.09 (4)
Crystal data top
Fe(C20H14N2O2)]V = 1572.6 (5) Å3
Mr = 370.18Z = 4
Orthorhombic, P212121Mo Kα radiation
a = 5.4675 (10) ŵ = 0.98 mm1
b = 16.616 (4) ÅT = 298 K
c = 17.310 (3) Å0.30 × 0.20 × 0.20 mm
Data collection top
Bruker APEX area-detector
diffractometer
3106 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2404 reflections with I > 2σ(I)
Tmin = 0.759, Tmax = 0.829Rint = 0.069
11948 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.054H-atom parameters constrained
wR(F2) = 0.170Δρmax = 0.45 e Å3
S = 0.69Δρmin = 0.27 e Å3
3106 reflectionsAbsolute structure: Flack (1983), 1279 Friedel pairs
226 parametersAbsolute structure parameter: 0.09 (4)
0 restraints
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
xyzUiso*/Ueq
C11.1934 (12)0.3423 (4)0.1633 (4)0.0426 (15)
C21.3846 (14)0.3878 (4)0.1349 (4)0.0521 (17)
H21.48750.36730.09690.063*
C31.4207 (15)0.4650 (4)0.1642 (4)0.060 (2)
H31.55080.49580.14620.072*
C41.2652 (16)0.4965 (4)0.2199 (4)0.060 (2)
H41.29170.54810.23900.072*
C51.0714 (14)0.4514 (4)0.2471 (4)0.0541 (18)
H50.96520.47300.28360.065*
C61.0350 (13)0.3734 (4)0.2197 (4)0.0453 (15)
C70.7082 (12)0.3363 (4)0.3033 (4)0.0490 (16)
H70.73740.38460.32890.059*
C80.5157 (12)0.2872 (4)0.3314 (4)0.0488 (16)
C90.3786 (15)0.3146 (5)0.3949 (4)0.0571 (18)
H90.41830.36350.41800.069*
C100.1874 (14)0.2704 (5)0.4231 (4)0.067 (2)
H100.10150.28820.46620.080*
C110.1221 (15)0.1991 (5)0.3876 (5)0.062 (2)
H110.01250.17050.40570.075*
C120.2531 (14)0.1696 (5)0.3256 (4)0.0567 (19)
H120.20870.12100.30310.068*
C130.4562 (12)0.2135 (4)0.2962 (3)0.0443 (15)
C141.0161 (12)0.0988 (4)0.0916 (4)0.0430 (14)
C150.9921 (14)0.0188 (4)0.0622 (4)0.0526 (17)
H150.85680.01170.07640.063*
C161.1597 (16)0.0137 (4)0.0145 (4)0.0582 (18)
H161.13850.06640.00230.070*
C171.3645 (16)0.0293 (4)0.0106 (4)0.0609 (19)
H171.47650.00650.04450.073*
C181.3949 (14)0.1061 (4)0.0164 (4)0.0556 (18)
H181.53150.13530.00100.067*
C191.2225 (12)0.1426 (4)0.0677 (4)0.0479 (16)
C201.2689 (12)0.2227 (5)0.0936 (4)0.0472 (14)
H201.40900.24820.07550.057*
Fe10.85107 (14)0.22313 (5)0.18970 (4)0.0326 (2)
N10.8475 (11)0.3190 (3)0.2446 (3)0.0423 (12)
N21.1281 (10)0.2625 (3)0.1408 (3)0.0402 (11)
O10.5742 (9)0.1826 (3)0.2377 (3)0.0512 (12)
O20.8516 (10)0.1260 (3)0.1390 (3)0.0559 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.050 (4)0.040 (3)0.037 (3)0.000 (3)0.006 (3)0.005 (3)
C20.059 (4)0.047 (4)0.050 (4)0.006 (3)0.000 (3)0.000 (3)
C30.075 (5)0.052 (4)0.054 (4)0.014 (4)0.001 (4)0.001 (3)
C40.081 (5)0.048 (4)0.051 (4)0.013 (4)0.002 (4)0.008 (3)
C50.059 (5)0.049 (4)0.055 (4)0.002 (3)0.006 (3)0.007 (3)
C60.049 (4)0.041 (3)0.046 (3)0.003 (3)0.007 (3)0.002 (3)
C70.058 (4)0.050 (3)0.039 (3)0.007 (3)0.001 (3)0.004 (3)
C80.049 (4)0.053 (4)0.044 (3)0.006 (3)0.001 (3)0.007 (3)
C90.066 (5)0.054 (4)0.051 (4)0.009 (4)0.010 (4)0.003 (3)
C100.068 (5)0.081 (6)0.051 (4)0.020 (5)0.016 (4)0.007 (4)
C110.049 (4)0.068 (5)0.069 (5)0.009 (4)0.014 (4)0.015 (4)
C120.048 (4)0.058 (4)0.064 (5)0.006 (3)0.001 (3)0.007 (4)
C130.041 (3)0.045 (3)0.047 (4)0.011 (3)0.002 (3)0.008 (3)
C140.044 (4)0.049 (4)0.036 (3)0.002 (3)0.001 (3)0.003 (3)
C150.069 (5)0.043 (3)0.046 (4)0.005 (3)0.004 (4)0.003 (3)
C160.080 (5)0.044 (3)0.051 (4)0.014 (4)0.005 (4)0.005 (3)
C170.069 (5)0.060 (4)0.054 (4)0.018 (4)0.011 (4)0.009 (3)
C180.056 (5)0.057 (4)0.054 (4)0.002 (3)0.000 (3)0.012 (3)
C190.046 (4)0.058 (4)0.040 (3)0.002 (3)0.003 (3)0.001 (3)
C200.042 (3)0.055 (4)0.044 (3)0.006 (3)0.001 (3)0.002 (3)
Fe10.0365 (4)0.0296 (4)0.0318 (4)0.0026 (4)0.0019 (4)0.0010 (3)
N10.047 (3)0.040 (3)0.040 (3)0.010 (3)0.001 (3)0.001 (2)
N20.042 (3)0.042 (3)0.037 (2)0.002 (2)0.000 (2)0.003 (2)
O10.050 (3)0.046 (2)0.057 (3)0.002 (2)0.006 (2)0.001 (2)
O20.060 (3)0.046 (2)0.061 (3)0.008 (3)0.013 (3)0.009 (2)
Geometric parameters (Å, º) top
C1—C21.381 (9)C11—H110.9300
C1—C61.403 (9)C12—C131.423 (10)
C1—N21.427 (8)C12—H120.9300
C2—C31.394 (10)C13—O11.306 (7)
C2—H20.9300C14—O21.299 (7)
C3—C41.388 (11)C14—C191.405 (9)
C3—H30.9300C14—C151.429 (9)
C4—C51.381 (10)C15—C161.346 (10)
C4—H40.9300C15—H150.9300
C5—C61.395 (9)C16—C171.398 (11)
C5—H50.9300C16—H160.9300
C6—N11.433 (8)C17—C181.368 (10)
C7—N11.302 (8)C17—H170.9300
C7—C81.417 (9)C18—C191.429 (9)
C7—H70.9300C18—H180.9300
C8—C131.406 (9)C19—C201.428 (10)
C8—C91.406 (9)C20—N21.303 (8)
C9—C101.368 (11)C20—H200.9300
C9—H90.9300Fe1—O21.838 (4)
C10—C111.382 (12)Fe1—O11.854 (5)
C10—H100.9300Fe1—N21.855 (5)
C11—C121.379 (10)Fe1—N11.856 (5)
C2—C1—C6121.0 (6)O1—C13—C12117.5 (6)
C2—C1—N2126.9 (6)C8—C13—C12118.1 (6)
C6—C1—N2112.1 (6)O2—C14—C19124.2 (6)
C1—C2—C3118.8 (7)O2—C14—C15119.0 (6)
C1—C2—H2120.6C19—C14—C15116.8 (6)
C3—C2—H2120.6C16—C15—C14121.9 (7)
C4—C3—C2120.9 (7)C16—C15—H15119.0
C4—C3—H3119.5C14—C15—H15119.0
C2—C3—H3119.5C15—C16—C17122.0 (7)
C5—C4—C3120.1 (7)C15—C16—H16119.0
C5—C4—H4119.9C17—C16—H16119.0
C3—C4—H4119.9C18—C17—C16117.9 (7)
C4—C5—C6119.9 (7)C18—C17—H17121.0
C4—C5—H5120.1C16—C17—H17121.0
C6—C5—H5120.1C17—C18—C19121.8 (7)
C5—C6—C1119.4 (6)C17—C18—H18119.1
C5—C6—N1125.8 (6)C19—C18—H18119.1
C1—C6—N1114.8 (5)C14—C19—C20122.2 (6)
N1—C7—C8125.1 (6)C14—C19—C18119.5 (6)
N1—C7—H7117.4C20—C19—C18118.3 (6)
C8—C7—H7117.4N2—C20—C19124.5 (6)
C13—C8—C9119.9 (6)N2—C20—H20117.8
C13—C8—C7121.6 (6)C19—C20—H20117.8
C9—C8—C7118.5 (7)O2—Fe1—O184.0 (2)
C10—C9—C8120.8 (7)O2—Fe1—N295.2 (2)
C10—C9—H9119.6O1—Fe1—N2179.2 (2)
C8—C9—H9119.6O2—Fe1—N1177.7 (2)
C9—C10—C11120.0 (7)O1—Fe1—N194.2 (2)
C9—C10—H10120.0N2—Fe1—N186.5 (2)
C11—C10—H10120.0C7—N1—C6121.0 (5)
C12—C11—C10121.1 (8)C7—N1—Fe1126.5 (5)
C12—C11—H11119.5C6—N1—Fe1112.3 (4)
C10—C11—H11119.5C20—N2—C1119.7 (6)
C11—C12—C13120.1 (7)C20—N2—Fe1126.1 (4)
C11—C12—H12119.9C1—N2—Fe1114.1 (4)
C13—C12—H12119.9C13—O1—Fe1127.4 (4)
O1—C13—C8124.4 (6)C14—O2—Fe1127.5 (4)
C6—C1—C2—C31.1 (10)C18—C19—C20—N2179.3 (6)
N2—C1—C2—C3179.8 (6)C8—C7—N1—C6178.8 (6)
C1—C2—C3—C41.2 (11)C8—C7—N1—Fe16.6 (9)
C2—C3—C4—C50.0 (12)C5—C6—N1—C78.0 (10)
C3—C4—C5—C61.4 (12)C1—C6—N1—C7171.2 (6)
C4—C5—C6—C11.5 (10)C5—C6—N1—Fe1176.7 (6)
C4—C5—C6—N1177.7 (6)C1—C6—N1—Fe14.1 (7)
C2—C1—C6—C50.2 (10)O2—Fe1—N1—C733 (6)
N2—C1—C6—C5179.0 (6)O1—Fe1—N1—C79.0 (5)
C2—C1—C6—N1179.0 (5)N2—Fe1—N1—C7171.1 (5)
N2—C1—C6—N11.7 (8)O2—Fe1—N1—C6142 (6)
N1—C7—C8—C130.6 (10)O1—Fe1—N1—C6176.0 (4)
N1—C7—C8—C9179.1 (6)N2—Fe1—N1—C63.9 (4)
C13—C8—C9—C100.1 (10)C19—C20—N2—C1179.6 (6)
C7—C8—C9—C10178.6 (6)C19—C20—N2—Fe14.2 (9)
C8—C9—C10—C112.1 (11)C2—C1—N2—C206.4 (9)
C9—C10—C11—C122.8 (12)C6—C1—N2—C20174.4 (6)
C10—C11—C12—C131.4 (11)C2—C1—N2—Fe1177.7 (5)
C9—C8—C13—O1179.1 (6)C6—C1—N2—Fe11.5 (6)
C7—C8—C13—O12.5 (10)O2—Fe1—N2—C206.0 (5)
C9—C8—C13—C121.3 (9)O1—Fe1—N2—C2014 (18)
C7—C8—C13—C12177.1 (6)N1—Fe1—N2—C20172.5 (5)
C11—C12—C13—O1179.7 (6)O2—Fe1—N2—C1178.5 (4)
C11—C12—C13—C80.7 (10)O1—Fe1—N2—C1170 (67)
O2—C14—C15—C16178.2 (6)N1—Fe1—N2—C13.1 (4)
C19—C14—C15—C160.6 (10)C8—C13—O1—Fe13.1 (9)
C14—C15—C16—C171.4 (11)C12—C13—O1—Fe1177.3 (5)
C15—C16—C17—C181.6 (12)O2—Fe1—O1—C13171.0 (5)
C16—C17—C18—C191.0 (12)N2—Fe1—O1—C13179 (100)
O2—C14—C19—C200.6 (10)N1—Fe1—O1—C137.4 (5)
C15—C14—C19—C20179.3 (6)C19—C14—O2—Fe13.3 (9)
O2—C14—C19—C18178.7 (6)C15—C14—O2—Fe1175.5 (5)
C15—C14—C19—C180.0 (9)O1—Fe1—O2—C14174.6 (6)
C17—C18—C19—C140.3 (11)N2—Fe1—O2—C145.6 (6)
C17—C18—C19—C20179.6 (7)N1—Fe1—O2—C14132 (6)
C14—C19—C20—N20.0 (10)

Experimental details

Crystal data
Chemical formulaFe(C20H14N2O2)]
Mr370.18
Crystal system, space groupOrthorhombic, P212121
Temperature (K)298
a, b, c (Å)5.4675 (10), 16.616 (4), 17.310 (3)
V3)1572.6 (5)
Z4
Radiation typeMo Kα
µ (mm1)0.98
Crystal size (mm)0.30 × 0.20 × 0.20
Data collection
DiffractometerBruker APEX area-detector
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.759, 0.829
No. of measured, independent and
observed [I > 2σ(I)] reflections
11948, 3106, 2404
Rint0.069
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.054, 0.170, 0.69
No. of reflections3106
No. of parameters226
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.45, 0.27
Absolute structureFlack (1983), 1279 Friedel pairs
Absolute structure parameter0.09 (4)

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), SHELXTL.

 

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