supplementary materials


im2431 scheme

Acta Cryst. (2013). E69, m328    [ doi:10.1107/S1600536813013056 ]

Tetraphenylphosphonium [[mu]3-(4-methylphenyl)tellurolato]tris[tetracarbonyliron(0)]

Y.-L. Li, B. Xie and L.-K. Zou

Abstract top

In the anion of the title compound, (C24H20P)[Fe3(C7H7Te)(CO)12], each Fe0 atom is coordinated by four CO ligands and a Te atom, resulting in a trigonal-bipyramidal coordination environment. The Te atom is coordinated by a 4-methylphenyl group and the Fe0 atoms in a distorted tetrahedral geometry. The average Te-Fe bond length is 2.574 (4) Å.

Comment top

Fe/S cluster complexes containing µ-CO ligands have received considerable attention owing to their unique strucutre and particularly their apparent close relationship to the active site of [FeFe] hydrogenases (Seyferth et al., 1985; Nicolet et al., 1999). Herein, we report the synthesis and crystal struture of the title compound (Fig. 1). Each iron atom is coordinated by four CO ligands and Te1 resulting in a trigonal bipyramidal coordination environment. Tellurium is bonded to the 4-methylphenyl group and the iron atoms in a tetrahedral coordination mode. The average Te—Fe bond distances is 2.574 (1) Å is comparable to those found in the related structure [Et4N][BrFe2O6Te2] (Fe(1)—Te(1) = 2.524 (3) Å, Shieh & Shieh, 1994).

Related literature top

For related structures, see: Seyferth et al. (1985); Nicolet et al. (1999); Shieh & Shieh (1994).

Experimental top

The reaction was carried out under nitrogen atmosphere. Te (0.128 g, 1.0 mmol) and p-tolylmagnesium bromide (1.0 ml, 1.0 M in THF) were added to THF (30 ml) in a Schlenk flask and stirred for 1.0 h at room temperature. Fe3(CO)12 (0.504 g, 1.0 mmol) was then added. After stirring for 0.5 h, Ph4PBr (0.420 g, 1.0 mmol) was added, the resulting mixture was stirred for 12 h, then volatiles were removed and the title compound was recrystallized from CH2Cl2/hexane (v/v = 1:1) to afford crystals. Yield: 10%. Anal. Calcd (%) for C43H27Fe3O12PTe (Mr = 1061.78): C, 48.64; H, 2.56; Found (%): C, 48.52; H, 2.61.

Refinement top

All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms, with phenyl and methyl C—H distances of 0.95 and 0.98 Å, respecively. Uiso(H) values were set to 1.2 (phenyl) and 1.5Ueq(C) (methyl).

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear (Rigaku/MSC, 2005); data reduction: CrystalClear (Rigaku/MSC, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL/PC (Sheldrick, 2008); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound, showing 30% probability displacement ellipsoids. H atoms have been omitted for clarity.
[Figure 2] Fig. 2. Packing diagram of the title compound.
Tetraphenylphosphonium [µ3-(4-methylphenyl)tellurolato]tris[tetracarbonyliron(0)] top
Crystal data top
(C24H20P)[Fe3(C7H7Te)(CO)12]Z = 2
Mr = 1061.77F(000) = 1052
Triclinic, P1Dx = 1.671 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.367 (7) ÅCell parameters from 7686 reflections
b = 12.558 (6) Åθ = 1.5–28.0°
c = 13.626 (7) ŵ = 1.80 mm1
α = 89.802 (17)°T = 113 K
β = 87.964 (13)°Prism, colorless
γ = 86.312 (18)°0.20 × 0.18 × 0.12 mm
V = 2110.5 (19) Å3
Data collection top
Rigaku Saturn724 CCD
diffractometer
9949 independent reflections
Radiation source: rotating anode7690 reflections with I > 2σ(I)
Multilayer monochromatorRint = 0.040
Detector resolution: 14.22 pixels mm-1θmax = 27.9°, θmin = 1.5°
ω and φ scansh = 1616
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2005)
k = 1614
Tmin = 0.715, Tmax = 0.813l = 1717
22136 measured reflections
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.018P)2]
where P = (Fo2 + 2Fc2)/3
9949 reflections(Δ/σ)max = 0.005
542 parametersΔρmax = 1.07 e Å3
0 restraintsΔρmin = 0.96 e Å3
Crystal data top
(C24H20P)[Fe3(C7H7Te)(CO)12]γ = 86.312 (18)°
Mr = 1061.77V = 2110.5 (19) Å3
Triclinic, P1Z = 2
a = 12.367 (7) ÅMo Kα radiation
b = 12.558 (6) ŵ = 1.80 mm1
c = 13.626 (7) ÅT = 113 K
α = 89.802 (17)°0.20 × 0.18 × 0.12 mm
β = 87.964 (13)°
Data collection top
Rigaku Saturn724 CCD
diffractometer
9949 independent reflections
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2005)
7690 reflections with I > 2σ(I)
Tmin = 0.715, Tmax = 0.813Rint = 0.040
22136 measured reflectionsθmax = 27.9°
Refinement top
R[F2 > 2σ(F2)] = 0.038H-atom parameters constrained
wR(F2) = 0.068Δρmax = 1.07 e Å3
S = 1.02Δρmin = 0.96 e Å3
9949 reflectionsAbsolute structure: ?
542 parametersFlack parameter: ?
0 restraintsRogers parameter: ?
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
Te10.691679 (15)0.758534 (15)0.266548 (13)0.01634 (5)
Fe10.89752 (3)0.77509 (3)0.27611 (3)0.01900 (10)
Fe20.60360 (4)0.69476 (3)0.42882 (3)0.02299 (11)
Fe30.64378 (3)0.64786 (3)0.11779 (3)0.01782 (10)
P10.00221 (6)0.76504 (6)0.75476 (5)0.01717 (17)
O10.88942 (18)0.78268 (17)0.49180 (15)0.0343 (6)
O21.13180 (19)0.79072 (19)0.27970 (18)0.0438 (6)
O30.93297 (18)0.56280 (17)0.18610 (16)0.0358 (6)
O40.87619 (18)0.96158 (18)0.14596 (17)0.0397 (6)
O50.7700 (2)0.51627 (18)0.42636 (16)0.0406 (6)
O60.65189 (19)0.88384 (18)0.54154 (16)0.0389 (6)
O70.5086 (2)0.6040 (2)0.60572 (18)0.0514 (7)
O80.3964 (2)0.6788 (3)0.33252 (19)0.0706 (10)
O90.42183 (19)0.74524 (18)0.11968 (17)0.0396 (6)
O100.60419 (18)0.52660 (16)0.05756 (15)0.0322 (6)
O110.81703 (19)0.74332 (18)0.00161 (15)0.0378 (6)
O120.68476 (19)0.44626 (17)0.22563 (16)0.0370 (6)
C10.8880 (2)0.7808 (2)0.4075 (2)0.0249 (7)
C21.0394 (3)0.7854 (2)0.2783 (2)0.0278 (7)
C30.9171 (2)0.6449 (2)0.2214 (2)0.0242 (7)
C40.8830 (2)0.8892 (3)0.1975 (2)0.0261 (7)
C50.7045 (3)0.5864 (3)0.4247 (2)0.0289 (8)
C60.6334 (3)0.8114 (3)0.4946 (2)0.0288 (8)
C70.5452 (3)0.6398 (3)0.5365 (2)0.0330 (8)
C80.4788 (3)0.6861 (3)0.3673 (2)0.0387 (9)
C90.5090 (3)0.7069 (2)0.1223 (2)0.0261 (7)
C100.6190 (2)0.5735 (2)0.0122 (2)0.0238 (7)
C110.7505 (3)0.7075 (2)0.0494 (2)0.0250 (7)
C120.6694 (2)0.5273 (2)0.1866 (2)0.0245 (7)
C130.6250 (2)0.9165 (2)0.2345 (2)0.0173 (6)
C140.6116 (3)0.9927 (2)0.3076 (2)0.0335 (8)
H140.63140.97490.37260.040*
C150.5699 (3)1.0939 (2)0.2870 (2)0.0327 (8)
H150.56211.14520.33820.039*
C160.5388 (2)1.1234 (2)0.1926 (2)0.0247 (7)
C170.5556 (3)1.0475 (2)0.1210 (2)0.0298 (8)
H170.53721.06550.05560.036*
C180.5986 (3)0.9451 (2)0.1406 (2)0.0292 (8)
H180.60980.89460.08880.035*
C190.4883 (3)1.2327 (2)0.1721 (2)0.0365 (8)
H19A0.46861.23730.10310.055*
H19B0.54031.28620.18530.055*
H19C0.42321.24600.21450.055*
C200.0707 (2)0.6535 (2)0.71677 (19)0.0179 (6)
C210.1683 (2)0.6338 (2)0.7639 (2)0.0269 (7)
H210.19780.68100.81380.032*
C220.2239 (3)0.5452 (3)0.7388 (2)0.0307 (8)
H220.29140.53250.77070.037*
C230.1801 (3)0.4762 (2)0.6671 (2)0.0299 (8)
H230.21730.41530.65030.036*
C240.0828 (3)0.4949 (2)0.6195 (2)0.0283 (8)
H240.05360.44740.56980.034*
C250.0275 (2)0.5836 (2)0.6444 (2)0.0236 (7)
H250.03970.59630.61200.028*
C260.0972 (2)0.8696 (2)0.7888 (2)0.0183 (6)
C270.1827 (2)0.8945 (2)0.7263 (2)0.0246 (7)
H270.18600.85800.66560.030*
C280.2623 (2)0.9723 (2)0.7529 (2)0.0281 (7)
H280.32030.98980.71070.034*
C290.2568 (3)1.0245 (2)0.8419 (2)0.0287 (8)
H290.31171.07760.86070.034*
C300.1730 (3)1.0004 (2)0.9032 (2)0.0285 (8)
H300.17021.03730.96370.034*
C310.0921 (2)0.9225 (2)0.8776 (2)0.0212 (7)
H310.03430.90560.92030.025*
C320.0834 (2)0.7279 (2)0.85719 (19)0.0171 (6)
C330.0495 (2)0.6507 (2)0.9234 (2)0.0221 (7)
H330.01500.61570.91280.027*
C340.1104 (3)0.6253 (2)1.0050 (2)0.0266 (7)
H340.08830.57171.04940.032*
C350.2029 (2)0.6774 (2)1.0217 (2)0.0263 (7)
H350.24390.66061.07790.032*
C360.2357 (2)0.7546 (2)0.9557 (2)0.0234 (7)
H360.29940.79040.96710.028*
C370.1771 (2)0.7798 (2)0.8741 (2)0.0209 (7)
H370.20040.83250.82930.025*
C380.0915 (2)0.8065 (2)0.65763 (19)0.0178 (6)
C390.1806 (2)0.7382 (2)0.6292 (2)0.0236 (7)
H390.19500.67300.66330.028*
C400.2480 (3)0.7657 (3)0.5512 (2)0.0289 (8)
H400.30770.71860.53080.035*
C410.2285 (3)0.8614 (3)0.5029 (2)0.0316 (8)
H410.27410.87910.44840.038*
C420.1435 (3)0.9315 (2)0.5329 (2)0.0266 (7)
H420.13240.99870.50140.032*
C430.0741 (2)0.9031 (2)0.6099 (2)0.0219 (7)
H430.01440.95040.62980.026*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te10.01614 (11)0.01721 (11)0.01579 (10)0.00058 (8)0.00307 (7)0.00083 (7)
Fe10.0173 (2)0.0202 (2)0.0198 (2)0.00153 (19)0.00379 (18)0.00052 (17)
Fe20.0226 (3)0.0266 (3)0.0199 (2)0.0029 (2)0.00044 (19)0.00009 (18)
Fe30.0196 (2)0.0169 (2)0.0172 (2)0.00067 (18)0.00419 (17)0.00139 (17)
P10.0166 (4)0.0184 (4)0.0164 (4)0.0003 (3)0.0012 (3)0.0007 (3)
O10.0375 (15)0.0433 (15)0.0229 (13)0.0049 (11)0.0083 (11)0.0015 (10)
O20.0220 (14)0.0529 (17)0.0578 (17)0.0086 (12)0.0094 (12)0.0114 (13)
O30.0358 (15)0.0288 (14)0.0419 (15)0.0091 (11)0.0081 (11)0.0114 (11)
O40.0329 (15)0.0355 (15)0.0523 (16)0.0102 (11)0.0097 (12)0.0227 (12)
O50.0505 (17)0.0358 (15)0.0338 (14)0.0138 (13)0.0083 (12)0.0006 (11)
O60.0508 (17)0.0374 (15)0.0287 (13)0.0038 (12)0.0020 (11)0.0077 (11)
O70.0589 (19)0.0588 (18)0.0367 (15)0.0127 (14)0.0124 (13)0.0067 (13)
O80.0275 (17)0.141 (3)0.0466 (18)0.0261 (18)0.0046 (14)0.0042 (18)
O90.0290 (15)0.0432 (16)0.0461 (15)0.0111 (12)0.0155 (11)0.0121 (12)
O100.0366 (14)0.0345 (14)0.0261 (12)0.0049 (11)0.0041 (10)0.0121 (10)
O110.0463 (16)0.0428 (15)0.0258 (13)0.0200 (12)0.0076 (12)0.0010 (11)
O120.0557 (17)0.0238 (14)0.0312 (13)0.0028 (12)0.0083 (12)0.0037 (10)
C10.0196 (18)0.0237 (18)0.0317 (19)0.0018 (14)0.0059 (14)0.0020 (14)
C20.031 (2)0.0255 (19)0.0273 (18)0.0022 (15)0.0034 (15)0.0033 (13)
C30.0202 (18)0.0293 (19)0.0233 (17)0.0009 (14)0.0052 (13)0.0032 (13)
C40.0176 (17)0.030 (2)0.0316 (18)0.0047 (14)0.0055 (14)0.0006 (14)
C50.038 (2)0.028 (2)0.0214 (17)0.0037 (16)0.0011 (15)0.0017 (14)
C60.030 (2)0.033 (2)0.0238 (18)0.0021 (16)0.0001 (14)0.0022 (14)
C70.032 (2)0.037 (2)0.0293 (19)0.0058 (16)0.0022 (16)0.0002 (15)
C80.029 (2)0.061 (3)0.0265 (19)0.0095 (19)0.0018 (16)0.0038 (17)
C90.030 (2)0.0238 (18)0.0248 (17)0.0021 (15)0.0089 (14)0.0071 (13)
C100.0209 (17)0.0219 (18)0.0287 (18)0.0015 (14)0.0020 (14)0.0003 (13)
C110.034 (2)0.0257 (18)0.0162 (16)0.0022 (15)0.0055 (14)0.0057 (13)
C120.0256 (19)0.0279 (19)0.0201 (16)0.0009 (15)0.0046 (13)0.0074 (14)
C130.0113 (15)0.0140 (16)0.0261 (16)0.0032 (12)0.0032 (12)0.0011 (12)
C140.051 (2)0.0256 (19)0.0227 (18)0.0107 (17)0.0064 (16)0.0038 (14)
C150.049 (2)0.0210 (19)0.0268 (18)0.0114 (16)0.0013 (16)0.0059 (14)
C160.0188 (17)0.0211 (18)0.0343 (19)0.0000 (14)0.0024 (14)0.0043 (14)
C170.042 (2)0.0213 (18)0.0274 (18)0.0015 (15)0.0150 (15)0.0055 (13)
C180.044 (2)0.0194 (18)0.0249 (17)0.0003 (15)0.0115 (15)0.0025 (13)
C190.038 (2)0.030 (2)0.041 (2)0.0018 (16)0.0048 (17)0.0037 (16)
C200.0180 (16)0.0189 (16)0.0167 (15)0.0018 (13)0.0057 (12)0.0002 (11)
C210.0259 (19)0.034 (2)0.0211 (17)0.0023 (15)0.0013 (14)0.0084 (14)
C220.0251 (19)0.040 (2)0.0285 (18)0.0105 (16)0.0006 (14)0.0002 (15)
C230.039 (2)0.0277 (19)0.0253 (18)0.0120 (16)0.0103 (15)0.0010 (14)
C240.036 (2)0.0248 (19)0.0246 (17)0.0032 (15)0.0029 (15)0.0038 (13)
C250.0254 (18)0.0257 (18)0.0197 (16)0.0021 (14)0.0003 (13)0.0003 (13)
C260.0179 (17)0.0172 (16)0.0194 (15)0.0015 (13)0.0012 (12)0.0002 (12)
C270.0257 (19)0.0254 (18)0.0224 (17)0.0015 (14)0.0011 (13)0.0022 (13)
C280.0179 (18)0.034 (2)0.0315 (19)0.0045 (15)0.0039 (14)0.0028 (14)
C290.0232 (19)0.0237 (18)0.038 (2)0.0076 (14)0.0042 (15)0.0005 (14)
C300.033 (2)0.0241 (19)0.0280 (18)0.0014 (15)0.0013 (15)0.0046 (14)
C310.0183 (17)0.0233 (17)0.0223 (16)0.0017 (13)0.0019 (13)0.0024 (12)
C320.0167 (16)0.0176 (16)0.0163 (15)0.0040 (13)0.0019 (12)0.0036 (11)
C330.0204 (17)0.0238 (18)0.0225 (16)0.0020 (14)0.0040 (13)0.0017 (13)
C340.033 (2)0.0241 (18)0.0227 (17)0.0004 (15)0.0017 (14)0.0064 (13)
C350.0291 (19)0.0281 (19)0.0216 (17)0.0041 (15)0.0104 (14)0.0010 (13)
C360.0181 (17)0.0276 (19)0.0247 (17)0.0001 (14)0.0040 (13)0.0046 (13)
C370.0204 (17)0.0198 (17)0.0224 (16)0.0004 (13)0.0015 (13)0.0015 (12)
C380.0194 (17)0.0188 (16)0.0153 (14)0.0015 (13)0.0017 (12)0.0004 (11)
C390.0239 (18)0.0225 (18)0.0242 (17)0.0006 (14)0.0003 (13)0.0017 (13)
C400.0233 (19)0.031 (2)0.0320 (19)0.0019 (15)0.0075 (14)0.0012 (15)
C410.035 (2)0.035 (2)0.0251 (18)0.0067 (17)0.0068 (15)0.0031 (14)
C420.033 (2)0.0200 (18)0.0273 (18)0.0035 (15)0.0027 (14)0.0065 (13)
C430.0210 (17)0.0195 (17)0.0249 (17)0.0022 (13)0.0038 (13)0.0030 (12)
Geometric parameters (Å, º) top
Te1—C132.148 (3)C19—H19C0.9800
Te1—Fe32.5693 (11)C20—C211.384 (4)
Te1—Fe12.5754 (14)C20—C251.391 (4)
Te1—Fe22.5780 (12)C21—C221.395 (4)
Fe1—C21.769 (4)C21—H210.9500
Fe1—C41.790 (3)C22—C231.382 (4)
Fe1—C11.791 (3)C22—H220.9500
Fe1—C31.797 (3)C23—C241.380 (4)
Fe2—C71.770 (3)C23—H230.9500
Fe2—C61.784 (3)C24—C251.392 (4)
Fe2—C51.786 (4)C24—H240.9500
Fe2—C81.792 (4)C25—H250.9500
Fe3—C101.765 (3)C26—C311.388 (4)
Fe3—C91.780 (3)C26—C271.401 (4)
Fe3—C111.790 (3)C27—C281.381 (4)
Fe3—C121.794 (3)C27—H270.9500
P1—C261.791 (3)C28—C291.386 (4)
P1—C381.791 (3)C28—H280.9500
P1—C321.791 (3)C29—C301.372 (4)
P1—C201.801 (3)C29—H290.9500
O1—C11.150 (3)C30—C311.390 (4)
O2—C21.150 (4)C30—H300.9500
O3—C31.142 (3)C31—H310.9500
O4—C41.147 (4)C32—C371.392 (4)
O5—C51.158 (4)C32—C331.396 (4)
O6—C61.154 (3)C33—C341.390 (4)
O7—C71.136 (4)C33—H330.9500
O8—C81.148 (4)C34—C351.380 (4)
O9—C91.153 (4)C34—H340.9500
O10—C101.146 (3)C35—C361.391 (4)
O11—C111.145 (3)C35—H350.9500
O12—C121.155 (3)C36—C371.373 (4)
C13—C181.372 (4)C36—H360.9500
C13—C141.382 (4)C37—H370.9500
C14—C151.371 (4)C38—C431.382 (4)
C14—H140.9500C38—C391.397 (4)
C15—C161.397 (4)C39—C401.384 (4)
C15—H150.9500C39—H390.9500
C16—C171.367 (4)C40—C411.380 (4)
C16—C191.501 (4)C40—H400.9500
C17—C181.389 (4)C41—C421.378 (4)
C17—H170.9500C41—H410.9500
C18—H180.9500C42—C431.392 (4)
C19—H19A0.9800C42—H420.9500
C19—H19B0.9800C43—H430.9500
C13—Te1—Fe3103.91 (8)C16—C19—H19C109.5
C13—Te1—Fe1105.46 (8)H19A—C19—H19C109.5
Fe3—Te1—Fe1112.05 (2)H19B—C19—H19C109.5
C13—Te1—Fe2108.79 (8)C21—C20—C25119.5 (3)
Fe3—Te1—Fe2112.82 (4)C21—C20—P1119.4 (2)
Fe1—Te1—Fe2113.06 (3)C25—C20—P1121.0 (2)
C2—Fe1—C491.25 (14)C20—C21—C22120.5 (3)
C2—Fe1—C190.42 (14)C20—C21—H21119.8
C4—Fe1—C1124.22 (14)C22—C21—H21119.8
C2—Fe1—C390.69 (14)C23—C22—C21119.4 (3)
C4—Fe1—C3118.77 (14)C23—C22—H22120.3
C1—Fe1—C3116.96 (14)C21—C22—H22120.3
C2—Fe1—Te1178.03 (10)C24—C23—C22120.6 (3)
C4—Fe1—Te187.96 (10)C24—C23—H23119.7
C1—Fe1—Te191.52 (10)C22—C23—H23119.7
C3—Fe1—Te188.11 (10)C23—C24—C25119.9 (3)
C7—Fe2—C690.84 (15)C23—C24—H24120.1
C7—Fe2—C589.61 (15)C25—C24—H24120.1
C6—Fe2—C5117.33 (15)C20—C25—C24120.1 (3)
C7—Fe2—C890.40 (16)C20—C25—H25120.0
C6—Fe2—C8121.94 (16)C24—C25—H25120.0
C5—Fe2—C8120.73 (16)C31—C26—C27120.3 (3)
C7—Fe2—Te1175.13 (11)C31—C26—P1120.6 (2)
C6—Fe2—Te193.60 (10)C27—C26—P1119.1 (2)
C5—Fe2—Te186.58 (10)C28—C27—C26119.9 (3)
C8—Fe2—Te188.95 (11)C28—C27—H27120.0
C10—Fe3—C991.86 (14)C26—C27—H27120.0
C10—Fe3—C1188.46 (13)C27—C28—C29119.4 (3)
C9—Fe3—C11121.47 (15)C27—C28—H28120.3
C10—Fe3—C1290.79 (14)C29—C28—H28120.3
C9—Fe3—C12117.38 (14)C30—C29—C28120.8 (3)
C11—Fe3—C12121.14 (14)C30—C29—H29119.6
C10—Fe3—Te1176.36 (10)C28—C29—H29119.6
C9—Fe3—Te190.85 (9)C29—C30—C31120.6 (3)
C11—Fe3—Te188.05 (9)C29—C30—H30119.7
C12—Fe3—Te190.11 (10)C31—C30—H30119.7
C26—P1—C38111.26 (13)C26—C31—C30118.9 (3)
C26—P1—C32110.38 (13)C26—C31—H31120.5
C38—P1—C32107.57 (14)C30—C31—H31120.5
C26—P1—C20106.86 (14)C37—C32—C33119.8 (3)
C38—P1—C20110.75 (13)C37—C32—P1120.3 (2)
C32—P1—C20110.05 (13)C33—C32—P1119.9 (2)
O1—C1—Fe1175.3 (3)C34—C33—C32119.7 (3)
O2—C2—Fe1179.2 (3)C34—C33—H33120.2
O3—C3—Fe1177.8 (3)C32—C33—H33120.2
O4—C4—Fe1178.3 (3)C35—C34—C33120.3 (3)
O5—C5—Fe2177.1 (3)C35—C34—H34119.9
O6—C6—Fe2176.4 (3)C33—C34—H34119.9
O7—C7—Fe2179.3 (4)C34—C35—C36119.6 (3)
O8—C8—Fe2176.4 (3)C34—C35—H35120.2
O9—C9—Fe3176.3 (3)C36—C35—H35120.2
O10—C10—Fe3178.6 (3)C37—C36—C35120.8 (3)
O11—C11—Fe3176.6 (3)C37—C36—H36119.6
O12—C12—Fe3175.7 (3)C35—C36—H36119.6
C18—C13—C14118.6 (3)C36—C37—C32119.8 (3)
C18—C13—Te1120.9 (2)C36—C37—H37120.1
C14—C13—Te1120.5 (2)C32—C37—H37120.1
C15—C14—C13120.5 (3)C43—C38—C39119.5 (3)
C15—C14—H14119.7C43—C38—P1122.0 (2)
C13—C14—H14119.7C39—C38—P1118.5 (2)
C14—C15—C16121.7 (3)C40—C39—C38119.8 (3)
C14—C15—H15119.1C40—C39—H39120.1
C16—C15—H15119.1C38—C39—H39120.1
C17—C16—C15116.7 (3)C41—C40—C39120.1 (3)
C17—C16—C19122.1 (3)C41—C40—H40119.9
C15—C16—C19121.2 (3)C39—C40—H40119.9
C16—C17—C18122.2 (3)C42—C41—C40120.6 (3)
C16—C17—H17118.9C42—C41—H41119.7
C18—C17—H17118.9C40—C41—H41119.7
C13—C18—C17120.2 (3)C41—C42—C43119.5 (3)
C13—C18—H18119.9C41—C42—H42120.3
C17—C18—H18119.9C43—C42—H42120.3
C16—C19—H19A109.5C38—C43—C42120.4 (3)
C16—C19—H19B109.5C38—C43—H43119.8
H19A—C19—H19B109.5C42—C43—H43119.8
C13—Te1—Fe1—C292 (3)C12—Fe3—C11—O1199 (5)
Fe3—Te1—Fe1—C221 (3)Te1—Fe3—C11—O11172 (5)
Fe2—Te1—Fe1—C2150 (3)C10—Fe3—C12—O121 (4)
C13—Te1—Fe1—C425.31 (12)C9—Fe3—C12—O1293 (4)
Fe3—Te1—Fe1—C487.09 (10)C11—Fe3—C12—O1288 (4)
Fe2—Te1—Fe1—C4144.06 (10)Te1—Fe3—C12—O12176 (4)
C13—Te1—Fe1—C198.89 (12)Fe3—Te1—C13—C1818.1 (3)
Fe3—Te1—Fe1—C1148.71 (10)Fe1—Te1—C13—C1899.9 (2)
Fe2—Te1—Fe1—C119.86 (10)Fe2—Te1—C13—C18138.6 (2)
C13—Te1—Fe1—C3144.19 (12)Fe3—Te1—C13—C14164.4 (2)
Fe3—Te1—Fe1—C331.79 (10)Fe1—Te1—C13—C1477.6 (2)
Fe2—Te1—Fe1—C397.06 (10)Fe2—Te1—C13—C1444.0 (2)
C13—Te1—Fe2—C7152.3 (14)C18—C13—C14—C151.8 (5)
Fe3—Te1—Fe2—C737.5 (14)Te1—C13—C14—C15179.4 (3)
Fe1—Te1—Fe2—C790.9 (14)C13—C14—C15—C160.6 (5)
C13—Te1—Fe2—C652.05 (14)C14—C15—C16—C172.3 (5)
Fe3—Te1—Fe2—C6166.80 (11)C14—C15—C16—C19177.0 (3)
Fe1—Te1—Fe2—C664.75 (11)C15—C16—C17—C181.7 (5)
C13—Te1—Fe2—C5169.24 (13)C19—C16—C17—C18177.6 (3)
Fe3—Te1—Fe2—C576.01 (11)C14—C13—C18—C172.4 (5)
Fe1—Te1—Fe2—C552.45 (11)Te1—C13—C18—C17180.0 (2)
C13—Te1—Fe2—C869.89 (14)C16—C17—C18—C130.6 (5)
Fe3—Te1—Fe2—C844.86 (12)C26—P1—C20—C2135.4 (3)
Fe1—Te1—Fe2—C8173.31 (12)C38—P1—C20—C21156.8 (2)
C13—Te1—Fe3—C1092.7 (16)C32—P1—C20—C2184.4 (3)
Fe1—Te1—Fe3—C1020.6 (16)C26—P1—C20—C25148.0 (2)
Fe2—Te1—Fe3—C10149.6 (16)C38—P1—C20—C2526.7 (3)
C13—Te1—Fe3—C945.43 (13)C32—P1—C20—C2592.2 (3)
Fe1—Te1—Fe3—C9158.79 (10)C25—C20—C21—C220.5 (5)
Fe2—Te1—Fe3—C972.23 (11)P1—C20—C21—C22177.2 (3)
C13—Te1—Fe3—C1176.03 (13)C20—C21—C22—C230.8 (5)
Fe1—Te1—Fe3—C1137.33 (10)C21—C22—C23—C240.8 (5)
Fe2—Te1—Fe3—C11166.31 (10)C22—C23—C24—C250.6 (5)
C13—Te1—Fe3—C12162.81 (12)C21—C20—C25—C240.3 (5)
Fe1—Te1—Fe3—C1283.83 (10)P1—C20—C25—C24176.9 (2)
Fe2—Te1—Fe3—C1245.15 (10)C23—C24—C25—C200.4 (5)
C2—Fe1—C1—O118 (3)C38—P1—C26—C31108.6 (2)
C4—Fe1—C1—O1110 (3)C32—P1—C26—C3110.7 (3)
C3—Fe1—C1—O173 (3)C20—P1—C26—C31130.4 (2)
Te1—Fe1—C1—O1161 (3)C38—P1—C26—C2774.0 (3)
C4—Fe1—C2—O2141 (19)C32—P1—C26—C27166.6 (2)
C1—Fe1—C2—O295 (19)C20—P1—C26—C2747.0 (3)
C3—Fe1—C2—O222 (19)C31—C26—C27—C280.3 (4)
Te1—Fe1—C2—O274 (20)P1—C26—C27—C28177.6 (2)
C2—Fe1—C3—O311 (7)C26—C27—C28—C290.4 (5)
C4—Fe1—C3—O380 (7)C27—C28—C29—C300.5 (5)
C1—Fe1—C3—O3102 (7)C28—C29—C30—C310.4 (5)
Te1—Fe1—C3—O3167 (7)C27—C26—C31—C300.2 (4)
C2—Fe1—C4—O435 (10)P1—C26—C31—C30177.5 (2)
C1—Fe1—C4—O4126 (10)C29—C30—C31—C260.3 (4)
C3—Fe1—C4—O457 (10)C26—P1—C32—C3789.0 (2)
Te1—Fe1—C4—O4143 (10)C38—P1—C32—C3732.5 (3)
C7—Fe2—C5—O536 (6)C20—P1—C32—C37153.3 (2)
C6—Fe2—C5—O555 (6)C26—P1—C32—C3387.4 (2)
C8—Fe2—C5—O5126 (6)C38—P1—C32—C33151.0 (2)
Te1—Fe2—C5—O5147 (6)C20—P1—C32—C3330.3 (3)
C7—Fe2—C6—O617 (5)C37—C32—C33—C340.9 (4)
C5—Fe2—C6—O673 (5)P1—C32—C33—C34177.4 (2)
C8—Fe2—C6—O6108 (5)C32—C33—C34—C351.3 (4)
Te1—Fe2—C6—O6161 (5)C33—C34—C35—C360.9 (4)
C6—Fe2—C7—O794 (30)C34—C35—C36—C370.1 (4)
C5—Fe2—C7—O723 (30)C35—C36—C37—C320.3 (4)
C8—Fe2—C7—O7144 (30)C33—C32—C37—C360.1 (4)
Te1—Fe2—C7—O762 (30)P1—C32—C37—C36176.6 (2)
C7—Fe2—C8—O85 (6)C26—P1—C38—C437.1 (3)
C6—Fe2—C8—O886 (6)C32—P1—C38—C43128.1 (2)
C5—Fe2—C8—O895 (6)C20—P1—C38—C43111.6 (2)
Te1—Fe2—C8—O8179 (100)C26—P1—C38—C39173.5 (2)
C10—Fe3—C9—O936 (4)C32—P1—C38—C3952.5 (3)
C11—Fe3—C9—O953 (4)C20—P1—C38—C3967.8 (3)
C12—Fe3—C9—O9128 (4)C43—C38—C39—C402.6 (4)
Te1—Fe3—C9—O9141 (4)P1—C38—C39—C40176.8 (2)
C9—Fe3—C10—O10108 (13)C38—C39—C40—C411.3 (5)
C11—Fe3—C10—O1013 (13)C39—C40—C41—C421.4 (5)
C12—Fe3—C10—O10134 (13)C40—C41—C42—C432.8 (5)
Te1—Fe3—C10—O1030 (14)C39—C38—C43—C421.1 (4)
C10—Fe3—C11—O119 (5)P1—C38—C43—C42178.2 (2)
C9—Fe3—C11—O1183 (5)C41—C42—C43—C381.6 (5)
Acknowledgements top

The authors are grateful to Sichuan Science and Technology Department (2012JY0115, 2011JY0052, 2010GZ0130) and the start-up foundation of Sichuan University of Science & Engineering (2011RC06) for financial support.

references
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