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Acta Cryst. (2008). E64, m1514    [ doi:10.1107/S1600536808035897 ]

Tris(1,10-phenanthroline-[kappa]2N,N')iron(II) [mu]-oxido-bis[trichloridoferrate(III)] ethanol hemisolvate

Z.-X. Li, M.-M. Yu, Y.-N. Zhang and L.-H. Wei

Abstract top

The title compound, [Fe(C12H8N2)3][Fe2Cl6O]·0.5CH3CH2OH, consists of one [Fe(phen)3]2+ cation (phen = 1,10-phenanthroline), one [Fe2Cl6O]2- anion and one half-molecule of ethanol. In the cation, the FeII atom is coordinated by six N atoms from three phen ligands in a distorted octahedral geometry. In the bent anion, two FeIII atoms are connected by a bridging oxide O atom [bridging angle = 160.6 (4)°], and each FeIII atom is also coordinated by three Cl atoms, completing a distorted tetrahedral geometry.

Comment top

1,10-Phenanthroline (phen) is a widely utilized chelating ligand in coordination chemistry and a lot of complexes with phen as a ligand have been reported (Hwang & Ha, 2006; Potocnak et al., 2002; Zhou & Guo, 2007). Plaza et al. (2007) has reported the structure of a complex with [Fe(phen)3]2+ as cation and simple halide as counter-ion. We report here the synthesis and crystal structure of the title compound, in which an oxide-bridged iron(III) complex acts as counter-ion.

The title compound comprises one [Fe(phen)3]2+ cation, one [Fe2Cl6O]2- anion and a half of solvent ethanol molecule (Fig. 1). The FeII atom in the cation is coordinated by six N atoms from three phen ligands, forming a distorted FeN6 octahedral geometry. The Fe—N bond lengths are in the normal range (Table 1). In the anion, two FeIII atoms are bridged by an oxide O atom and is also coordinated by three Cl atoms in a distorted tetrahedral geometry. The Fe—Cl bond distances are in the range of 2.204 (3) to 2.231 (2) Å. The distance betweeen the FeIII atoms (Fe2 and Fe3) bridged by the O1 atom is 3.441 (5) Å [Fe2—O1 = 1.735 (5) and Fe3—O1 = 1.756 (5) Å].

Related literature top

For general background, see: Hwang & Ha (2006); Potočňák et al. (2002); Zhou & Guo (2007). For a related structure, see: Aparici Plaza et al. (2007).

Experimental top

Fe(ClO4)2.6H2O (0.036 g, 0.1 mmol) and 1,10-phenanthroline (0.054 g, 0.3 mmol) are dissolved in 15 ml of water and ethanol (1:2 in volume), resulting in a pale green solution, which was transfered to the left hand of an H-shaped tube. An aqueous solution (15 ml) of FeCl3 (0.032 g, 0.2 mmol) was placed in the right hand of the tube. An ethanol solution serving as the diffusion solvent was put in the connecting part between the left and right hands of the tube. The reaction container was kept at room temperature. Dark brown crystals suitable for X-ray diffraction analysis were obtained in the connecting part of the H-shaped tube after two months (yield 60% based on Fe).

Refinement top

H atoms were positioned geometrically and refined as riding atoms, with C—H = 0.93 (aromatic), 0.97 (CH2) and 0.96 (CH3) Å and Uiso(H) = 1.2(1.5 for methyl)Ueq(C), and with O—H = 0.82 Å and Uiso(H) = 1.5Ueq(O).

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The structures of the cation, anion and solvate molecule in the title compoud. Displacement ellipsoids are drawn at the 30% probability level.
Tris(1,10-phenanthroline-κ2N,N')iron(II) µ-oxido-bis[trichloridoferrate(III)] ethanol semisolvate top
Crystal data top
[Fe(C12H8N2)3][Fe2Cl6O]·0.5C2H6OF(000) = 1932
Mr = 959.89Dx = 1.512 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 20409 reflections
a = 15.3536 (18) Åθ = 1.8–25.0°
b = 13.1857 (16) ŵ = 1.44 mm−1
c = 20.897 (2) ÅT = 294 K
β = 94.701 (2)°Block, brown
V = 4216.4 (8) Å30.55 × 0.47 × 0.42 mm
Z = 4
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer		7434 independent reflections
Radiation source: fine-focus sealed tube4248 reflections with I > 2σ(I)
graphiteRint = 0.058
φ and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −18→14
Tmin = 0.452, Tmax = 0.544k = −15→15
20409 measured reflectionsl = −17→24
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.064Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.212H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.1185P)2]
where P = (Fo2 + 2Fc2)/3
7434 reflections(Δ/σ)max = 0.018
498 parametersΔρmax = 0.84 e Å−3
3 restraintsΔρmin = −0.39 e Å−3
Crystal data top
[Fe(C12H8N2)3][Fe2Cl6O]·0.5C2H6OV = 4216.4 (8) Å3
Mr = 959.89Z = 4
Monoclinic, P21/cMo Kα radiation
a = 15.3536 (18) ŵ = 1.44 mm−1
b = 13.1857 (16) ÅT = 294 K
c = 20.897 (2) Å0.55 × 0.47 × 0.42 mm
β = 94.701 (2)°
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer		7434 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		4248 reflections with I > 2σ(I)
Tmin = 0.452, Tmax = 0.544Rint = 0.058
20409 measured reflectionsθmax = 25.0°
Refinement top
R[F2 > 2σ(F2)] = 0.064H-atom parameters constrained
wR(F2) = 0.212Δρmax = 0.84 e Å−3
S = 1.02Δρmin = −0.39 e Å−3
7434 reflectionsAbsolute structure: ?
498 parametersFlack parameter: ?
3 restraintsRogers parameter: ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.25729 (6)0.78424 (6)0.06260 (4)0.0388 (3)
Fe20.21293 (7)0.12200 (8)0.71711 (5)0.0533 (3)
Fe30.34590 (7)0.14054 (7)0.85736 (5)0.0505 (3)
Cl10.27250 (13)0.18682 (15)0.94022 (9)0.0645 (5)
Cl20.43389 (15)0.26757 (15)0.83747 (11)0.0765 (6)
Cl30.42517 (14)0.00431 (14)0.88656 (10)0.0696 (6)
Cl40.1307 (2)0.2590 (2)0.70798 (16)0.1203 (11)
Cl50.12833 (15)−0.01536 (17)0.70469 (11)0.0815 (7)
Cl60.30925 (16)0.12534 (15)0.64332 (11)0.0811 (7)
O10.2707 (4)0.1130 (5)0.7918 (3)0.0874 (18)
N10.3671 (4)0.7608 (4)0.0213 (2)0.0440 (13)
N20.2292 (4)0.6451 (4)0.0334 (3)0.0500 (15)
N30.1978 (3)0.8384 (4)−0.0180 (2)0.0431 (13)
N40.1411 (4)0.7998 (4)0.0936 (3)0.0467 (14)
N50.3138 (3)0.7370 (4)0.1461 (2)0.0393 (12)
N60.2932 (3)0.9184 (4)0.0981 (2)0.0400 (12)
C20.4338 (4)0.8226 (5)0.0168 (3)0.0475 (17)
H270.43330.88640.03570.057*
C30.5060 (5)0.7928 (7)−0.0164 (3)0.063 (2)
H360.55190.8378−0.02050.076*
C40.5088 (6)0.6978 (7)−0.0427 (3)0.068 (2)
H330.55710.6775−0.06360.082*
C50.4394 (6)0.6325 (6)−0.0380 (3)0.057 (2)
C60.4341 (7)0.5289 (7)−0.0641 (3)0.076 (3)
H380.47980.5029−0.08560.091*
C70.3610 (8)0.4702 (7)−0.0565 (4)0.085 (3)
H470.35880.4049−0.07340.102*
C80.2901 (6)0.5047 (6)−0.0244 (4)0.064 (2)
C90.2164 (8)0.4478 (6)−0.0139 (4)0.085 (3)
H320.21080.3821−0.03000.102*
C100.1525 (7)0.4877 (7)0.0196 (5)0.088 (3)
H490.10360.44960.02770.105*
C110.1617 (5)0.5860 (6)0.0415 (3)0.062 (2)
H370.11690.61270.06370.075*
C120.3679 (5)0.6666 (5)−0.0059 (3)0.0440 (16)
C130.2948 (5)0.6026 (5)0.0009 (3)0.0490 (17)
C140.2293 (5)0.8619 (5)−0.0731 (3)0.0508 (18)
H260.28900.8547−0.07650.061*
C150.1775 (5)0.8967 (6)−0.1261 (4)0.063 (2)
H450.20290.9139−0.16350.076*
C160.0899 (6)0.9056 (6)−0.1234 (4)0.069 (2)
H200.05480.9260−0.15940.083*
C170.0521 (5)0.8837 (6)−0.0653 (4)0.066 (2)
C18−0.0379 (6)0.8918 (8)−0.0552 (4)0.087 (3)
H44−0.07750.9122−0.08890.105*
C19−0.0667 (5)0.8707 (8)0.0018 (4)0.092 (3)
H50−0.12630.87570.00670.111*
C20−0.0097 (5)0.8408 (7)0.0554 (4)0.068 (2)
C21−0.0344 (5)0.8189 (7)0.1172 (5)0.082 (3)
H46−0.09280.82390.12570.099*
C220.0263 (6)0.7905 (7)0.1645 (4)0.076 (2)
H350.00950.77690.20540.092*
C230.1141 (5)0.7815 (6)0.1520 (4)0.062 (2)
H430.15490.76220.18510.075*
C240.1109 (4)0.8498 (5)−0.0134 (3)0.0482 (17)
C250.0799 (4)0.8296 (5)0.0472 (3)0.0485 (17)
C260.3254 (4)0.6437 (5)0.1694 (3)0.0484 (17)
H280.30500.58930.14420.058*
C270.3662 (5)0.6239 (5)0.2291 (4)0.0580 (19)
H180.37170.55730.24340.070*
C280.3980 (5)0.6995 (6)0.2667 (3)0.060 (2)
H20.42500.68580.30720.072*
C290.3903 (5)0.7982 (5)0.2448 (3)0.0528 (18)
C300.4249 (6)0.8884 (6)0.2784 (4)0.076 (3)
H420.45800.88070.31740.091*
C310.4105 (6)0.9821 (6)0.2548 (4)0.076 (3)
H480.43061.03790.27890.092*
C320.3649 (5)0.9978 (5)0.1934 (3)0.0542 (19)
C330.3478 (5)1.0945 (5)0.1650 (4)0.062 (2)
H340.36521.15350.18680.075*
C340.3054 (5)1.0992 (5)0.1050 (4)0.058 (2)
H250.29391.16180.08570.070*
C350.2796 (4)1.0107 (5)0.0728 (3)0.0489 (17)
H190.25151.01590.03180.059*
C360.3465 (4)0.8139 (4)0.1835 (3)0.0396 (15)
C370.3342 (4)0.9128 (5)0.1575 (3)0.0405 (15)
C510.2017 (13)0.6513 (18)0.8088 (10)0.128 (9)0.50
H51A0.17150.71430.80080.191*0.50
H51B0.23200.63330.77210.191*0.50
H51C0.24290.65830.84560.191*0.50
C520.1376 (18)0.570 (2)0.8211 (13)0.29 (4)0.50
H52A0.10420.55250.78130.347*0.50
H52B0.16820.51040.83760.347*0.50
O20.0796 (14)0.6063 (17)0.8669 (11)0.183 (10)0.50
H2A0.08950.66640.87460.275*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0416 (5)0.0331 (5)0.0421 (5)0.0006 (4)0.0060 (4)0.0023 (4)
Fe20.0609 (7)0.0507 (6)0.0489 (6)0.0022 (5)0.0082 (5)0.0018 (5)
Fe30.0615 (7)0.0439 (6)0.0467 (6)−0.0040 (5)0.0082 (5)0.0014 (4)
Cl10.0630 (13)0.0672 (12)0.0658 (12)−0.0007 (10)0.0218 (10)0.0013 (9)
Cl20.0889 (16)0.0510 (11)0.0956 (16)−0.0046 (10)0.0435 (13)0.0125 (10)
Cl30.0819 (14)0.0420 (10)0.0844 (14)0.0027 (9)0.0029 (11)−0.0028 (9)
Cl40.116 (2)0.0853 (18)0.166 (3)0.0400 (16)0.050 (2)0.0337 (17)
Cl50.0851 (16)0.0794 (15)0.0809 (15)−0.0258 (12)0.0116 (12)−0.0001 (11)
Cl60.1018 (17)0.0544 (12)0.0941 (16)−0.0114 (11)0.0504 (13)−0.0036 (11)
O10.106 (5)0.089 (4)0.064 (4)−0.003 (3)−0.006 (3)−0.002 (3)
N10.051 (4)0.039 (3)0.043 (3)0.012 (3)0.010 (3)0.006 (2)
N20.062 (4)0.042 (3)0.045 (3)−0.007 (3)−0.003 (3)0.004 (3)
N30.045 (3)0.042 (3)0.044 (3)−0.006 (2)0.009 (3)0.007 (2)
N40.048 (3)0.044 (3)0.049 (3)−0.004 (3)0.008 (3)0.012 (3)
N50.045 (3)0.031 (3)0.043 (3)−0.002 (2)0.007 (2)0.004 (2)
N60.043 (3)0.030 (3)0.049 (3)0.001 (2)0.012 (3)0.003 (2)
C20.040 (4)0.054 (4)0.051 (4)−0.002 (3)0.015 (3)0.002 (3)
C30.051 (5)0.087 (6)0.052 (5)0.000 (4)0.009 (4)0.017 (4)
C40.069 (6)0.097 (7)0.041 (4)0.037 (5)0.014 (4)0.004 (4)
C50.075 (6)0.062 (5)0.036 (4)0.026 (4)0.006 (4)0.010 (3)
C60.116 (8)0.074 (6)0.038 (4)0.056 (6)0.014 (5)−0.006 (4)
C70.130 (9)0.054 (5)0.067 (6)0.026 (6)−0.008 (6)−0.008 (4)
C80.097 (6)0.043 (4)0.051 (5)0.016 (4)0.005 (4)−0.011 (3)
C90.131 (9)0.038 (5)0.082 (7)−0.009 (5)−0.015 (6)−0.006 (4)
C100.107 (8)0.054 (5)0.101 (8)−0.024 (5)0.003 (6)−0.003 (5)
C110.073 (5)0.049 (4)0.064 (5)−0.016 (4)0.005 (4)0.001 (4)
C120.056 (4)0.044 (4)0.033 (4)0.016 (3)0.006 (3)0.005 (3)
C130.066 (5)0.043 (4)0.038 (4)0.006 (3)0.000 (3)0.005 (3)
C140.052 (4)0.058 (4)0.043 (4)−0.003 (3)0.002 (3)0.006 (3)
C150.068 (6)0.072 (5)0.052 (5)−0.004 (4)0.014 (4)0.013 (4)
C160.073 (6)0.087 (6)0.045 (5)−0.001 (5)−0.010 (4)0.015 (4)
C170.055 (5)0.088 (6)0.053 (5)−0.005 (4)0.002 (4)0.009 (4)
C180.053 (5)0.141 (9)0.066 (6)0.002 (5)−0.010 (4)0.025 (6)
C190.039 (5)0.160 (10)0.078 (7)0.008 (5)0.003 (4)0.023 (6)
C200.041 (5)0.097 (6)0.068 (6)0.005 (4)0.009 (4)0.019 (4)
C210.044 (5)0.116 (8)0.089 (7)0.008 (5)0.020 (5)0.013 (6)
C220.060 (6)0.103 (7)0.070 (6)−0.001 (5)0.025 (5)0.020 (5)
C230.065 (5)0.066 (5)0.056 (5)0.001 (4)0.008 (4)0.014 (4)
C240.042 (4)0.049 (4)0.053 (4)−0.008 (3)0.000 (3)0.006 (3)
C250.042 (4)0.056 (4)0.047 (4)−0.005 (3)0.005 (3)0.007 (3)
C260.057 (4)0.034 (4)0.055 (4)0.001 (3)0.010 (4)0.004 (3)
C270.069 (5)0.046 (4)0.059 (5)−0.001 (4)0.004 (4)0.010 (4)
C280.072 (5)0.062 (5)0.046 (4)0.001 (4)0.003 (4)0.019 (4)
C290.063 (5)0.054 (4)0.041 (4)0.004 (4)0.007 (3)−0.003 (3)
C300.104 (7)0.069 (6)0.051 (5)0.008 (5)−0.019 (5)−0.005 (4)
C310.125 (8)0.053 (5)0.048 (5)−0.003 (5)−0.010 (5)−0.019 (4)
C320.079 (5)0.038 (4)0.048 (4)0.000 (4)0.020 (4)−0.005 (3)
C330.085 (6)0.037 (4)0.067 (5)−0.005 (4)0.018 (4)−0.009 (3)
C340.076 (5)0.031 (4)0.068 (5)0.010 (3)0.009 (4)0.003 (3)
C350.058 (4)0.035 (4)0.054 (4)0.005 (3)0.008 (3)0.006 (3)
C360.045 (4)0.034 (3)0.041 (4)0.000 (3)0.011 (3)0.001 (3)
C370.046 (4)0.040 (4)0.036 (4)0.001 (3)0.006 (3)−0.002 (3)
C510.12 (2)0.16 (2)0.105 (18)0.066 (18)0.018 (15)−0.036 (16)
C520.12 (3)0.45 (8)0.28 (5)−0.07 (4)−0.10 (3)0.30 (6)
O20.18 (2)0.147 (18)0.21 (2)0.007 (16)−0.078 (18)−0.017 (16)
Geometric parameters (Å, °) top
Fe1—N41.958 (6)C14—H260.9300
Fe1—N21.970 (5)C15—C161.356 (10)
Fe1—N61.979 (5)C15—H450.9300
Fe1—N11.980 (5)C16—C171.418 (10)
Fe1—N31.982 (5)C16—H200.9300
Fe1—N51.985 (5)C17—C181.419 (11)
Fe2—O11.735 (5)C17—C241.425 (9)
Fe2—Cl42.204 (3)C18—C191.335 (11)
Fe2—Cl62.223 (2)C18—H440.9300
Fe2—Cl52.231 (2)C19—C201.419 (11)
Fe3—O11.756 (5)C19—H500.9300
Fe3—Cl22.213 (2)C20—C211.405 (11)
Fe3—Cl32.227 (2)C20—C251.408 (10)
Fe3—Cl12.227 (2)C21—C221.355 (11)
N1—C21.318 (8)C21—H460.9300
N1—C121.367 (8)C22—C231.399 (11)
N2—C111.319 (9)C22—H350.9300
N2—C131.379 (9)C23—H430.9300
N3—C141.323 (8)C24—C251.415 (9)
N3—C241.353 (8)C26—C271.373 (9)
N4—C231.343 (8)C26—H280.9300
N4—C251.353 (8)C27—C281.337 (10)
N5—C261.330 (7)C27—H180.9300
N5—C361.351 (8)C28—C291.381 (9)
N6—C351.337 (7)C28—H20.9300
N6—C371.346 (7)C29—C361.412 (9)
C2—C31.411 (10)C29—C301.458 (10)
C2—H270.9300C30—C311.342 (11)
C3—C41.370 (11)C30—H420.9300
C3—H360.9300C31—C321.425 (10)
C4—C51.380 (11)C31—H480.9300
C4—H330.9300C32—C371.408 (9)
C5—C121.406 (10)C32—C331.421 (9)
C5—C61.471 (11)C33—C341.365 (10)
C6—C71.383 (13)C33—H340.9300
C6—H380.9300C34—C351.389 (9)
C7—C81.399 (12)C34—H250.9300
C7—H470.9300C35—H190.9300
C8—C91.391 (12)C36—C371.420 (8)
C8—C131.395 (10)C51—C521.487 (18)
C9—C101.358 (13)C51—H51A0.9600
C9—H320.9300C51—H51B0.9600
C10—C111.377 (11)C51—H51C0.9600
C10—H490.9300C52—O21.440 (19)
C11—H370.9300C52—H52A0.9700
C12—C131.420 (10)C52—H52B0.9700
C14—C151.387 (9)O2—H2A0.8200
N4—Fe1—N291.0 (2)C15—C14—H26118.4
N4—Fe1—N690.9 (2)C16—C15—C14120.0 (7)
N2—Fe1—N6174.7 (2)C16—C15—H45120.0
N4—Fe1—N1172.7 (2)C14—C15—H45120.0
N2—Fe1—N183.8 (2)C15—C16—C17119.8 (7)
N6—Fe1—N194.7 (2)C15—C16—H20120.1
N4—Fe1—N382.8 (2)C17—C16—H20120.1
N2—Fe1—N389.9 (2)C18—C17—C16125.7 (7)
N6—Fe1—N395.3 (2)C18—C17—C24118.4 (7)
N1—Fe1—N392.1 (2)C16—C17—C24115.8 (7)
N4—Fe1—N595.0 (2)C19—C18—C17121.0 (7)
N2—Fe1—N592.8 (2)C19—C18—H44119.5
N6—Fe1—N582.1 (2)C17—C18—H44119.5
N1—Fe1—N590.4 (2)C18—C19—C20122.3 (8)
N3—Fe1—N5176.5 (2)C18—C19—H50118.8
O1—Fe2—Cl4112.4 (2)C20—C19—H50118.8
O1—Fe2—Cl6107.8 (2)C21—C20—C25115.5 (7)
Cl4—Fe2—Cl6109.44 (11)C21—C20—C19125.9 (7)
O1—Fe2—Cl5107.4 (2)C25—C20—C19118.6 (7)
Cl4—Fe2—Cl5109.35 (12)C22—C21—C20120.4 (7)
Cl6—Fe2—Cl5110.45 (9)C22—C21—H46119.8
O1—Fe3—Cl2112.5 (2)C20—C21—H46119.8
O1—Fe3—Cl3110.9 (2)C21—C22—C23120.2 (8)
Cl2—Fe3—Cl3109.50 (9)C21—C22—H35119.9
O1—Fe3—Cl1108.7 (2)C23—C22—H35119.9
Cl2—Fe3—Cl1107.12 (9)N4—C23—C22121.9 (7)
Cl3—Fe3—Cl1107.94 (9)N4—C23—H43119.0
Fe2—O1—Fe3160.6 (4)C22—C23—H43119.0
C2—N1—C12119.9 (6)N3—C24—C25116.6 (6)
C2—N1—Fe1129.0 (5)N3—C24—C17123.3 (7)
C12—N1—Fe1111.1 (4)C25—C24—C17120.0 (6)
C11—N2—C13115.8 (6)N4—C25—C20124.9 (7)
C11—N2—Fe1131.7 (6)N4—C25—C24115.5 (6)
C13—N2—Fe1112.4 (5)C20—C25—C24119.6 (6)
C14—N3—C24117.9 (6)N5—C26—C27123.1 (6)
C14—N3—Fe1130.4 (5)N5—C26—H28118.4
C24—N3—Fe1111.7 (4)C27—C26—H28118.4
C23—N4—C25117.1 (6)C28—C27—C26120.6 (7)
C23—N4—Fe1129.8 (5)C28—C27—H18119.7
C25—N4—Fe1113.1 (4)C26—C27—H18119.7
C26—N5—C36116.7 (5)C27—C28—C29119.4 (7)
C26—N5—Fe1130.4 (4)C27—C28—H2120.3
C36—N5—Fe1112.8 (4)C29—C28—H2120.3
C35—N6—C37117.4 (5)C28—C29—C36117.3 (6)
C35—N6—Fe1129.5 (4)C28—C29—C30126.3 (7)
C37—N6—Fe1113.1 (4)C36—C29—C30116.4 (6)
N1—C2—C3120.7 (7)C31—C30—C29122.1 (7)
N1—C2—H27119.7C31—C30—H42118.9
C3—C2—H27119.7C29—C30—H42118.9
C4—C3—C2120.2 (8)C30—C31—C32121.2 (7)
C4—C3—H36119.9C30—C31—H48119.4
C2—C3—H36119.9C32—C31—H48119.4
C3—C4—C5119.5 (7)C37—C32—C33116.6 (6)
C3—C4—H33120.2C37—C32—C31118.8 (6)
C5—C4—H33120.3C33—C32—C31124.5 (7)
C4—C5—C12118.2 (7)C34—C33—C32118.8 (6)
C4—C5—C6124.9 (8)C34—C33—H34120.6
C12—C5—C6116.9 (8)C32—C33—H34120.6
C7—C6—C5119.9 (8)C33—C34—C35120.2 (6)
C7—C6—H38120.1C33—C34—H25119.9
C5—C6—H38120.1C35—C34—H25119.9
C6—C7—C8122.9 (8)N6—C35—C34123.0 (6)
C6—C7—H47118.6N6—C35—H19118.5
C8—C7—H47118.6C34—C35—H19118.5
C9—C8—C13117.2 (8)N5—C36—C29122.8 (6)
C9—C8—C7125.1 (8)N5—C36—C37115.9 (5)
C13—C8—C7117.7 (9)C29—C36—C37121.3 (6)
C10—C9—C8120.2 (8)N6—C37—C32124.0 (6)
C10—C9—H32119.9N6—C37—C36116.1 (5)
C8—C9—H32119.9C32—C37—C36119.9 (6)
C9—C10—C11118.5 (9)C52—C51—H51A109.3
C9—C10—H49120.7C52—C51—H51B109.6
C11—C10—H49120.7H51A—C51—H51B109.5
N2—C11—C10125.0 (9)C52—C51—H51C109.5
N2—C11—H37117.5H51A—C51—H51C109.5
C10—C11—H37117.5H51B—C51—H51C109.5
N1—C12—C5121.5 (7)O2—C52—C51109.5 (17)
N1—C12—C13117.7 (6)O2—C52—H52A109.9
C5—C12—C13120.8 (7)C51—C52—H52A109.7
N2—C13—C8123.1 (7)O2—C52—H52B109.8
N2—C13—C12115.0 (6)C51—C52—H52B109.7
C8—C13—C12121.9 (7)H52A—C52—H52B108.2
N3—C14—C15123.2 (7)C52—O2—H2A109.5
N3—C14—H26118.4
Table 1
Selected geometric parameters (Å) top
Fe1—N41.958 (6)Fe2—Cl42.204 (3)
Fe1—N21.970 (5)Fe2—Cl62.223 (2)
Fe1—N61.979 (5)Fe2—Cl52.231 (2)
Fe1—N11.980 (5)Fe3—O11.756 (5)
Fe1—N31.982 (5)Fe3—Cl22.213 (2)
Fe1—N51.985 (5)Fe3—Cl32.227 (2)
Fe2—O11.735 (5)Fe3—Cl12.227 (2)
Acknowledgements top

This work was supported by the Natural Science Foundation of China (grant No. 50873093).

references
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