Bis(1,1,1,5,5,5-hexa­fluoro­acetyl­acetonato-κ2O,O′)­bis­(tetra­hydro­furan-κN)­iron(II)

Preuss, K.E.; Wu, J.; Jennings, M.

doi:10.1107/S1600536805002734

Bis(1,1,1,5,5,5-hexafluoroacetylacetonato-κ²O,O′)bis(tetrahydrofuran-κN)iron(II)

The title compound, [Fe(C₅HF₆O₂)₂(C₄H₈O)₂], crystallizes with two similar independent molecules in the asymmetric unit, in which the Fe atoms are in a slightly distorted octahedral geometry. The hexafluoracetylacetonato (hfac) ligands are coordinated equatorially in a trans configuration.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002734/lh6396sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002734/lh6396Isup2.hkl Contains datablock I

CCDC reference: 269819

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.007 Å
R factor = 0.043
wR factor = 0.112
Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.64 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C37

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.504
           From the CIF: _refine_ls_abs_structure_Flack_su    0.019
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.50
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.65 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C87
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C16
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C36
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C57
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C86    -   C87    ...       1.39 Ang.

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           25.03
           From the CIF: _reflns_number_total               7614
           Count of symmetry unique reflns         4327
           Completeness (_total/calc)            175.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3287
           Fraction of Friedel pairs measured     0.760
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1997–2001); cell refinement: DENZO–SMN (Otwinowski & Minor, 1997); data reduction: DENZO–SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 2001); software used to prepare material for publication: SHELXTL/PC.

Bis(1,1,1,5,5,5-hexafluoroacetylacetonato-κ²O,O')bis(tetrahydrofuran- κN)iron(II) top

Crystal data top

[Fe(C₅HF₆O₂)₂(C₄HF₈O)₂]	F(000) = 2464
M_r = 614.17	D_x = 1.749 Mg m⁻³
Orthorhombic, Pna2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 5860 reflections
a = 18.0117 (5) Å	θ = 1.7–27.5°
b = 20.2080 (6) Å	µ = 0.78 mm⁻¹
c = 12.8156 (5) Å	T = 100 K
V = 4664.6 (3) Å³	Plate, dark red
Z = 8	0.75 × 0.63 × 0.20 mm

Data collection top

Nonius KappaCCD diffractometer	7614 independent reflections
Radiation source: fine-focus sealed tube	5960 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.072
φ scans, and ω scans with κ offsets	θ_max = 25.0°, θ_min = 2.8°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −21→21
T_min = 0.509, T_max = 0.853	k = −21→24
46962 measured reflections	l = −13→15

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.044	H-atom parameters constrained
wR(F²) = 0.113	w = 1/[σ²(F_o²) + (0.0598P)² + 1.4577P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.001
7614 reflections	Δρ_max = 0.52 e Å⁻³
668 parameters	Δρ_min = −0.50 e Å⁻³
1 restraint	Absolute structure: Flack (1983), 3297 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.504 (19)

Special details top

Experimental. IR Spectrum: 2988.30(m), 2901.00(m),1623.78(s), 1590.73(w), 1552.18(s), 1526.48(s), 1495.27(s), 1344.72(m), 1262.11(s), 1221.72(m), 1194.18(m), 1144.61(versus), 1098.71(m),1038.13(m), 948.17(w), 920.63(w), 880.24(m), 810.48(w), 797.63(s), 766.42(w), 742.55(w), 669.11(s), 590.17(s), 529.58(m) cm-1

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
Fe1	0.50431 (3)	0.12211 (3)	0.60080 (6)	0.02431 (17)
O11	0.41325 (16)	0.18080 (14)	0.6266 (3)	0.0305 (8)
C12	0.3576 (2)	0.1883 (2)	0.5676 (4)	0.0273 (11)
C13	0.3426 (2)	0.1566 (2)	0.4756 (4)	0.0284 (11)
H13A	0.2964	0.1646	0.4422	0.034*
C14	0.3925 (2)	0.1132 (2)	0.4294 (4)	0.0269 (11)
O15	0.45552 (15)	0.09575 (14)	0.4621 (3)	0.0295 (8)
C16	0.3021 (2)	0.2395 (2)	0.6080 (4)	0.0341 (12)
C17	0.3716 (3)	0.0834 (2)	0.3248 (4)	0.0346 (12)
F18	0.33529 (16)	0.29315 (14)	0.6424 (4)	0.0719 (12)
F19	0.25345 (16)	0.25903 (17)	0.5376 (3)	0.0657 (10)
F20	0.26316 (18)	0.21611 (16)	0.6872 (3)	0.0614 (10)
F21	0.40000 (17)	0.02305 (14)	0.3116 (3)	0.0588 (10)
F22	0.40034 (17)	0.11996 (16)	0.2461 (3)	0.0538 (8)
F23	0.29903 (14)	0.07933 (14)	0.3083 (2)	0.0479 (8)
O24	0.45260 (17)	0.03735 (15)	0.6686 (3)	0.0331 (8)
C25	0.4193 (3)	0.0325 (2)	0.7718 (5)	0.0481 (15)
H25A	0.4583	0.0316	0.8262	0.058*
H25B	0.3864	0.0709	0.7850	0.058*
C26	0.3769 (3)	−0.0287 (2)	0.7729 (5)	0.0487 (15)
H26A	0.3247	−0.0204	0.7526	0.058*
H26B	0.3777	−0.0490	0.8432	0.058*
C27	0.4148 (3)	−0.0731 (2)	0.6942 (4)	0.0392 (13)
H27A	0.4528	−0.1011	0.7285	0.047*
H27B	0.3783	−0.1021	0.6590	0.047*
C28	0.4502 (3)	−0.0268 (2)	0.6175 (4)	0.0327 (12)
H28A	0.5009	−0.0419	0.5997	0.039*
H28B	0.4205	−0.0244	0.5526	0.039*
O31	0.55460 (15)	0.14965 (14)	0.7372 (3)	0.0267 (7)
C32	0.6222 (2)	0.1421 (2)	0.7586 (4)	0.0229 (10)
C33	0.6746 (2)	0.1046 (2)	0.7068 (4)	0.0246 (10)
H33A	0.7242	0.1038	0.7321	0.029*
C34	0.6565 (2)	0.06764 (19)	0.6180 (4)	0.0238 (10)
O35	0.59605 (15)	0.06578 (13)	0.5697 (3)	0.0264 (7)
C36	0.6457 (2)	0.1760 (2)	0.8595 (4)	0.0343 (12)
C37	0.7156 (2)	0.0218 (2)	0.5720 (4)	0.0300 (11)
F38	0.62224 (17)	0.14097 (18)	0.9431 (3)	0.0614 (9)
F39	0.71871 (14)	0.18226 (14)	0.8708 (2)	0.0476 (8)
F40	0.61582 (18)	0.23530 (15)	0.8680 (3)	0.0694 (12)
F41	0.68698 (16)	−0.03577 (17)	0.5474 (4)	0.0924 (16)
F42	0.77043 (16)	0.00776 (17)	0.6377 (3)	0.0603 (10)
F43	0.7449 (2)	0.04580 (19)	0.4887 (3)	0.0852 (13)
O44	0.56350 (17)	0.20304 (14)	0.5274 (3)	0.0332 (8)
C45	0.5827 (3)	0.2018 (2)	0.4184 (4)	0.0369 (12)
H45A	0.5659	0.1601	0.3853	0.044*
H45B	0.6370	0.2062	0.4087	0.044*
C46	0.5429 (3)	0.2595 (3)	0.3740 (5)	0.0541 (15)
H46A	0.4894	0.2503	0.3647	0.065*
H46B	0.5646	0.2734	0.3064	0.065*
C47	0.5563 (3)	0.3104 (3)	0.4582 (5)	0.0608 (18)
H47A	0.5163	0.3440	0.4583	0.073*
H47B	0.6045	0.3329	0.4473	0.073*
C48	0.5567 (3)	0.2719 (2)	0.5601 (4)	0.0403 (13)
H48A	0.5992	0.2852	0.6044	0.048*
H48B	0.5100	0.2791	0.5993	0.048*
Fe2	−0.00018 (3)	0.12922 (3)	0.06124 (6)	0.02449 (18)
O51	−0.06454 (15)	0.14853 (15)	0.1902 (3)	0.0292 (8)
C52	−0.1300 (2)	0.1304 (2)	0.2077 (4)	0.0251 (11)
C53	−0.1744 (2)	0.0913 (2)	0.1450 (4)	0.0271 (11)
H53A	−0.2231	0.0807	0.1680	0.033*
C54	−0.1504 (2)	0.0670 (2)	0.0497 (4)	0.0264 (10)
O55	−0.08921 (15)	0.07758 (14)	0.0042 (3)	0.0283 (7)
C56	−0.1604 (2)	0.1537 (2)	0.3107 (4)	0.0320 (11)
C57	−0.2005 (2)	0.0197 (2)	−0.0117 (4)	0.0362 (12)
F58	−0.23184 (13)	0.13876 (13)	0.3268 (2)	0.0396 (7)
F59	−0.15387 (15)	0.21920 (13)	0.3209 (2)	0.0427 (7)
F60	−0.12193 (15)	0.12691 (14)	0.3912 (2)	0.0431 (8)
F61	−0.16759 (17)	−0.03818 (14)	−0.0255 (3)	0.0617 (10)
F62	−0.2150 (2)	0.04185 (16)	−0.1054 (3)	0.0700 (11)
F63	−0.26472 (17)	0.00743 (19)	0.0338 (3)	0.0825 (13)
O64	−0.03738 (16)	0.21850 (14)	−0.0069 (3)	0.0322 (8)
C65	−0.0692 (2)	0.2262 (2)	−0.1099 (4)	0.0308 (11)
H65A	−0.0992	0.1870	−0.1290	0.037*
H65B	−0.0298	0.2325	−0.1629	0.037*
C66	−0.1170 (3)	0.2867 (2)	−0.1017 (4)	0.0334 (12)
H66A	−0.1664	0.2759	−0.0722	0.040*
H66B	−0.1236	0.3082	−0.1704	0.040*
C67	−0.0719 (3)	0.3303 (2)	−0.0271 (4)	0.0356 (12)
H67A	−0.0316	0.3536	−0.0645	0.043*
H67B	−0.1040	0.3634	0.0079	0.043*
C68	−0.0411 (2)	0.2810 (2)	0.0504 (4)	0.0311 (11)
H68A	0.0089	0.2947	0.0745	0.037*
H68B	−0.0742	0.2770	0.1118	0.037*
O71	0.08945 (15)	0.17721 (14)	0.1240 (3)	0.0308 (8)
C72	0.1553 (2)	0.1752 (2)	0.0911 (4)	0.0272 (11)
C73	0.1818 (2)	0.1454 (2)	0.0019 (4)	0.0276 (11)
H73A	0.2337	0.1452	−0.0106	0.033*
C74	0.1352 (2)	0.1154 (2)	−0.0706 (4)	0.0267 (11)
O75	0.06526 (15)	0.10835 (14)	−0.0651 (3)	0.0268 (7)
C76	0.2094 (2)	0.2135 (2)	0.1606 (4)	0.0362 (13)
C77	0.1681 (2)	0.0868 (2)	−0.1696 (4)	0.0317 (11)
F78	0.19408 (18)	0.27723 (14)	0.1599 (3)	0.0642 (11)
F79	0.27984 (14)	0.20646 (16)	0.1325 (3)	0.0588 (9)
F80	0.20468 (15)	0.19335 (16)	0.2596 (3)	0.0526 (8)
F81	0.24202 (14)	0.09253 (15)	−0.1755 (3)	0.0495 (8)
F82	0.15289 (18)	0.02272 (14)	−0.1786 (3)	0.0624 (10)
F83	0.14081 (15)	0.11671 (15)	−0.2544 (2)	0.0486 (8)
O84	0.03994 (19)	0.03920 (15)	0.1286 (3)	0.0424 (9)
C85	0.0417 (3)	−0.0223 (2)	0.0744 (5)	0.0465 (15)
H85A	0.0884	−0.0264	0.0343	0.056*
H85B	−0.0005	−0.0252	0.0251	0.056*
C86	0.0366 (4)	−0.0749 (3)	0.1525 (7)	0.076 (2)
H86A	−0.0154	−0.0900	0.1605	0.091*
H86B	0.0676	−0.1132	0.1320	0.091*
C87	0.0625 (4)	−0.0471 (4)	0.2450 (7)	0.091 (3)
H87A	0.1157	−0.0579	0.2549	0.109*
H87B	0.0343	−0.0649	0.3051	0.109*
C88	0.0524 (4)	0.0251 (3)	0.2380 (5)	0.068 (2)
H88A	0.0093	0.0394	0.2803	0.082*
H88B	0.0972	0.0485	0.2634	0.082*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0232 (3)	0.0262 (3)	0.0236 (4)	0.0024 (2)	−0.0047 (3)	−0.0024 (3)
O11	0.0320 (16)	0.0324 (17)	0.027 (2)	0.0031 (13)	−0.0047 (15)	−0.0023 (15)
C12	0.025 (2)	0.030 (2)	0.028 (3)	0.0013 (18)	0.003 (2)	0.006 (2)
C13	0.023 (2)	0.033 (2)	0.030 (3)	0.0003 (19)	−0.005 (2)	0.005 (2)
C14	0.030 (2)	0.024 (2)	0.026 (3)	−0.0072 (19)	−0.001 (2)	0.002 (2)
O15	0.0272 (16)	0.0296 (17)	0.032 (2)	0.0050 (13)	−0.0047 (15)	−0.0010 (15)
C16	0.030 (2)	0.034 (3)	0.038 (3)	0.002 (2)	−0.001 (2)	0.003 (3)
C17	0.039 (3)	0.034 (3)	0.030 (3)	−0.005 (2)	−0.004 (2)	−0.002 (2)
F18	0.0454 (17)	0.0408 (17)	0.130 (4)	0.0068 (14)	0.008 (2)	−0.026 (2)
F19	0.063 (2)	0.097 (2)	0.036 (2)	0.0533 (19)	−0.0120 (17)	−0.0042 (19)
F20	0.060 (2)	0.074 (2)	0.050 (2)	0.0248 (17)	0.0278 (18)	0.0167 (19)
F21	0.070 (2)	0.0456 (18)	0.061 (3)	0.0122 (15)	−0.0328 (18)	−0.0261 (17)
F22	0.0621 (19)	0.078 (2)	0.0216 (19)	−0.0141 (16)	0.0032 (16)	0.0002 (17)
F23	0.0319 (15)	0.069 (2)	0.042 (2)	−0.0079 (13)	−0.0154 (14)	−0.0088 (16)
O24	0.0396 (18)	0.0312 (18)	0.029 (2)	−0.0047 (14)	0.0051 (15)	−0.0058 (15)
C25	0.057 (3)	0.043 (3)	0.044 (4)	−0.009 (2)	0.022 (3)	−0.006 (3)
C26	0.071 (4)	0.034 (3)	0.041 (4)	−0.010 (3)	0.013 (3)	−0.004 (3)
C27	0.041 (3)	0.033 (3)	0.044 (4)	−0.005 (2)	0.006 (2)	0.002 (2)
C28	0.048 (3)	0.020 (2)	0.030 (3)	−0.0047 (19)	0.001 (2)	−0.005 (2)
O31	0.0261 (16)	0.0252 (16)	0.029 (2)	−0.0008 (12)	−0.0018 (14)	−0.0010 (15)
C32	0.033 (2)	0.017 (2)	0.019 (3)	−0.0046 (17)	−0.004 (2)	0.0050 (19)
C33	0.021 (2)	0.030 (2)	0.023 (3)	−0.0034 (18)	−0.0060 (19)	0.000 (2)
C34	0.023 (2)	0.025 (2)	0.023 (3)	−0.0021 (17)	0.002 (2)	0.003 (2)
O35	0.0244 (15)	0.0282 (16)	0.027 (2)	0.0015 (12)	−0.0053 (14)	−0.0047 (14)
C36	0.034 (3)	0.042 (3)	0.027 (3)	0.000 (2)	−0.007 (2)	−0.009 (2)
C37	0.021 (2)	0.037 (3)	0.031 (3)	−0.0036 (19)	−0.001 (2)	−0.001 (2)
F38	0.063 (2)	0.101 (3)	0.020 (2)	−0.0213 (18)	−0.0027 (16)	−0.0055 (19)
F39	0.0318 (14)	0.0669 (19)	0.044 (2)	−0.0089 (13)	−0.0095 (14)	−0.0172 (16)
F40	0.073 (2)	0.0524 (19)	0.082 (3)	0.0181 (17)	−0.038 (2)	−0.0410 (19)
F41	0.0411 (17)	0.061 (2)	0.175 (5)	0.0072 (15)	0.004 (2)	−0.062 (3)
F42	0.0475 (18)	0.096 (3)	0.037 (2)	0.0377 (17)	−0.0088 (16)	−0.0124 (19)
F43	0.084 (3)	0.116 (3)	0.055 (3)	0.051 (2)	0.047 (2)	0.040 (2)
O44	0.0502 (19)	0.0286 (17)	0.021 (2)	−0.0010 (14)	−0.0002 (16)	−0.0002 (14)
C45	0.044 (3)	0.039 (3)	0.028 (3)	−0.009 (2)	0.007 (2)	−0.001 (2)
C46	0.049 (3)	0.068 (4)	0.046 (4)	−0.003 (3)	−0.002 (3)	0.020 (3)
C47	0.079 (4)	0.031 (3)	0.072 (5)	0.004 (3)	0.005 (4)	0.020 (3)
C48	0.050 (3)	0.029 (3)	0.042 (4)	0.000 (2)	0.000 (3)	0.001 (3)
Fe2	0.0225 (3)	0.0290 (3)	0.0219 (4)	0.0002 (3)	0.0016 (3)	−0.0034 (3)
O51	0.0285 (17)	0.0321 (17)	0.027 (2)	−0.0027 (13)	0.0015 (15)	−0.0025 (15)
C52	0.030 (2)	0.026 (2)	0.019 (3)	0.0024 (19)	0.0002 (19)	0.006 (2)
C53	0.026 (2)	0.031 (2)	0.025 (3)	−0.0007 (19)	0.002 (2)	0.002 (2)
C54	0.027 (2)	0.026 (2)	0.026 (3)	0.0019 (18)	−0.005 (2)	0.002 (2)
O55	0.0257 (16)	0.0334 (17)	0.026 (2)	−0.0033 (13)	0.0018 (14)	−0.0046 (14)
C56	0.033 (3)	0.034 (3)	0.029 (3)	0.005 (2)	0.004 (2)	0.004 (2)
C57	0.023 (2)	0.048 (3)	0.038 (4)	−0.006 (2)	−0.001 (2)	−0.005 (3)
F58	0.0312 (15)	0.0573 (17)	0.0302 (19)	0.0014 (12)	0.0073 (13)	0.0004 (15)
F59	0.0577 (18)	0.0354 (16)	0.0350 (19)	0.0020 (13)	0.0154 (14)	−0.0106 (13)
F60	0.0482 (17)	0.0615 (19)	0.0197 (18)	0.0093 (13)	−0.0008 (13)	0.0056 (14)
F61	0.0579 (19)	0.0371 (17)	0.090 (3)	−0.0006 (14)	−0.0237 (19)	−0.0186 (18)
F62	0.085 (2)	0.073 (2)	0.052 (3)	−0.0150 (18)	−0.044 (2)	0.0054 (19)
F63	0.0451 (19)	0.125 (3)	0.078 (3)	−0.0392 (19)	0.0227 (19)	−0.059 (3)
O64	0.0413 (18)	0.0289 (16)	0.026 (2)	0.0058 (14)	−0.0050 (15)	−0.0065 (15)
C65	0.038 (3)	0.039 (3)	0.016 (3)	−0.003 (2)	0.001 (2)	−0.001 (2)
C66	0.041 (3)	0.032 (3)	0.027 (3)	0.003 (2)	−0.003 (2)	0.006 (2)
C67	0.041 (3)	0.030 (3)	0.036 (4)	0.002 (2)	0.003 (2)	−0.002 (2)
C68	0.037 (3)	0.027 (2)	0.030 (3)	0.0014 (19)	−0.003 (2)	−0.010 (2)
O71	0.0232 (15)	0.0384 (18)	0.031 (2)	0.0019 (13)	0.0025 (14)	−0.0085 (16)
C72	0.027 (2)	0.027 (2)	0.028 (3)	0.0025 (18)	−0.003 (2)	0.001 (2)
C73	0.024 (2)	0.027 (2)	0.032 (3)	0.0022 (18)	0.002 (2)	0.001 (2)
C74	0.032 (3)	0.021 (2)	0.028 (3)	0.0040 (18)	0.007 (2)	0.009 (2)
O75	0.0251 (16)	0.0303 (17)	0.025 (2)	0.0025 (13)	−0.0022 (14)	−0.0038 (14)
C76	0.028 (3)	0.042 (3)	0.039 (4)	0.005 (2)	−0.008 (2)	−0.008 (3)
C77	0.036 (3)	0.034 (3)	0.025 (3)	0.002 (2)	0.005 (2)	0.000 (2)
F78	0.067 (2)	0.0385 (18)	0.087 (3)	−0.0074 (15)	−0.031 (2)	−0.0131 (18)
F79	0.0254 (14)	0.097 (2)	0.054 (2)	−0.0098 (15)	−0.0008 (14)	−0.022 (2)
F80	0.0468 (17)	0.083 (2)	0.029 (2)	−0.0045 (15)	−0.0125 (15)	−0.0010 (17)
F81	0.0331 (15)	0.081 (2)	0.0344 (19)	0.0113 (14)	0.0100 (13)	−0.0038 (17)
F82	0.085 (2)	0.0410 (18)	0.061 (3)	−0.0040 (15)	0.033 (2)	−0.0206 (17)
F83	0.0457 (17)	0.077 (2)	0.0226 (19)	0.0108 (15)	0.0036 (14)	0.0019 (16)
O84	0.068 (2)	0.0355 (18)	0.023 (2)	0.0189 (16)	−0.0079 (18)	−0.0037 (16)
C85	0.061 (3)	0.021 (3)	0.057 (5)	0.005 (2)	−0.017 (3)	−0.002 (2)
C86	0.085 (5)	0.049 (4)	0.094 (7)	0.010 (3)	0.028 (5)	0.019 (4)
C87	0.099 (6)	0.108 (6)	0.065 (6)	−0.036 (5)	−0.017 (5)	0.061 (5)
C88	0.084 (5)	0.092 (5)	0.029 (4)	0.054 (4)	−0.015 (3)	−0.010 (3)

Geometric parameters (Å, º) top

Fe1—O35	2.046 (3)	Fe2—O75	2.047 (3)
Fe1—O31	2.046 (3)	Fe2—O71	2.048 (3)
Fe1—O11	2.051 (3)	Fe2—O55	2.048 (3)
Fe1—O15	2.053 (3)	Fe2—O51	2.057 (3)
Fe1—O24	2.134 (3)	Fe2—O64	2.114 (3)
Fe1—O44	2.167 (3)	Fe2—O84	2.139 (3)
O11—C12	1.264 (5)	O51—C52	1.255 (5)
C12—C13	1.369 (7)	C52—C53	1.382 (6)
C12—C16	1.530 (6)	C52—C56	1.504 (7)
C13—C14	1.389 (6)	C53—C54	1.385 (7)
C13—H13A	0.9500	C53—H53A	0.9500
C14—O15	1.260 (5)	C54—O55	1.264 (5)
C14—C17	1.516 (7)	C54—C57	1.532 (6)
C16—F18	1.314 (5)	C56—F59	1.335 (5)
C16—F19	1.318 (6)	C56—F58	1.337 (5)
C16—F20	1.320 (6)	C56—F60	1.356 (6)
C17—F23	1.327 (5)	C57—F62	1.307 (6)
C17—F21	1.333 (5)	C57—F63	1.320 (6)
C17—F22	1.353 (6)	C57—F61	1.324 (5)
O24—C28	1.452 (5)	O64—C65	1.447 (6)
O24—C25	1.456 (6)	O64—C68	1.464 (5)
C25—C26	1.454 (6)	C65—C66	1.499 (6)
C25—H25A	0.9900	C65—H65A	0.9900
C25—H25B	0.9900	C65—H65B	0.9900
C26—C27	1.513 (7)	C66—C67	1.533 (6)
C26—H26A	0.9900	C66—H66A	0.9900
C26—H26B	0.9900	C66—H66B	0.9900
C27—C28	1.499 (7)	C67—C68	1.513 (6)
C27—H27A	0.9900	C67—H67A	0.9900
C27—H27B	0.9900	C67—H67B	0.9900
C28—H28A	0.9900	C68—H68A	0.9900
C28—H28B	0.9900	C68—H68B	0.9900
O31—C32	1.257 (5)	O71—C72	1.260 (5)
C32—C33	1.382 (6)	C72—C73	1.378 (7)
C32—C36	1.523 (7)	C72—C76	1.530 (6)
C33—C34	1.399 (6)	C73—C74	1.390 (7)
C33—H33A	0.9500	C73—H73A	0.9500
C34—O35	1.253 (5)	C74—O75	1.270 (5)
C34—C37	1.529 (6)	C74—C77	1.516 (7)
C36—F40	1.318 (5)	C76—F78	1.317 (5)
C36—F39	1.330 (5)	C76—F79	1.326 (5)
C36—F38	1.352 (6)	C76—F80	1.334 (6)
C37—F43	1.286 (6)	C77—F82	1.328 (5)
C37—F41	1.311 (5)	C77—F83	1.336 (6)
C37—F42	1.327 (5)	C77—F81	1.339 (5)
O44—C45	1.440 (6)	O84—C85	1.424 (5)
O44—C48	1.459 (5)	O84—C88	1.448 (7)
C45—C46	1.482 (7)	C85—C86	1.464 (8)
C45—H45A	0.9900	C85—H85A	0.9900
C45—H45B	0.9900	C85—H85B	0.9900
C46—C47	1.510 (8)	C86—C87	1.392 (10)
C46—H46A	0.9900	C86—H86A	0.9900
C46—H46B	0.9900	C86—H86B	0.9900
C47—C48	1.519 (8)	C87—C88	1.474 (8)
C47—H47A	0.9900	C87—H87A	0.9900
C47—H47B	0.9900	C87—H87B	0.9900
C48—H48A	0.9900	C88—H88A	0.9900
C48—H48B	0.9900	C88—H88B	0.9900

O35—Fe1—O31	87.72 (11)	O75—Fe2—O71	87.38 (12)
O35—Fe1—O11	177.65 (14)	O75—Fe2—O55	93.64 (12)
O31—Fe1—O11	93.39 (12)	O71—Fe2—O55	177.08 (14)
O35—Fe1—O15	91.88 (12)	O75—Fe2—O51	178.62 (13)
O31—Fe1—O15	178.72 (13)	O71—Fe2—O51	92.24 (12)
O11—Fe1—O15	86.97 (12)	O55—Fe2—O51	86.68 (12)
O35—Fe1—O24	89.15 (12)	O75—Fe2—O64	91.80 (13)
O31—Fe1—O24	93.66 (12)	O71—Fe2—O64	90.46 (12)
O11—Fe1—O24	92.84 (12)	O55—Fe2—O64	92.24 (12)
O15—Fe1—O24	87.55 (12)	O51—Fe2—O64	89.52 (12)
O35—Fe1—O44	86.45 (11)	O75—Fe2—O84	87.10 (13)
O31—Fe1—O44	87.00 (12)	O71—Fe2—O84	88.74 (13)
O11—Fe1—O44	91.53 (12)	O55—Fe2—O84	88.58 (13)
O15—Fe1—O44	91.77 (12)	O51—Fe2—O84	91.57 (13)
O24—Fe1—O44	175.53 (12)	O64—Fe2—O84	178.67 (14)
C12—O11—Fe1	127.4 (3)	C52—O51—Fe2	128.2 (3)
O11—C12—C13	128.0 (4)	O51—C52—C53	127.4 (4)
O11—C12—C16	113.4 (4)	O51—C52—C56	114.0 (4)
C13—C12—C16	118.6 (4)	C53—C52—C56	118.6 (4)
C12—C13—C14	122.4 (4)	C52—C53—C54	122.3 (4)
C12—C13—H13A	118.8	C52—C53—H53A	118.9
C14—C13—H13A	118.8	C54—C53—H53A	118.9
O15—C14—C13	128.1 (5)	O55—C54—C53	128.3 (4)
O15—C14—C17	114.0 (4)	O55—C54—C57	112.4 (4)
C13—C14—C17	117.9 (4)	C53—C54—C57	119.3 (4)
C14—O15—Fe1	127.0 (3)	C54—O55—Fe2	127.1 (3)
F18—C16—F19	106.6 (4)	F59—C56—F58	107.1 (3)
F18—C16—F20	106.2 (5)	F59—C56—F60	106.0 (4)
F19—C16—F20	106.3 (4)	F58—C56—F60	106.5 (4)
F18—C16—C12	111.9 (3)	F59—C56—C52	111.3 (4)
F19—C16—C12	113.9 (5)	F58—C56—C52	114.5 (4)
F20—C16—C12	111.4 (4)	F60—C56—C52	110.9 (3)
F23—C17—F21	107.5 (4)	F62—C57—F63	107.2 (4)
F23—C17—F22	107.0 (4)	F62—C57—F61	105.6 (5)
F21—C17—F22	104.9 (4)	F63—C57—F61	106.5 (4)
F23—C17—C14	114.2 (4)	F62—C57—C54	112.1 (4)
F21—C17—C14	112.3 (4)	F63—C57—C54	114.0 (4)
F22—C17—C14	110.3 (4)	F61—C57—C54	110.9 (4)
C28—O24—C25	109.7 (3)	C65—O64—C68	110.3 (3)
C28—O24—Fe1	123.1 (3)	C65—O64—Fe2	126.5 (3)
C25—O24—Fe1	127.1 (3)	C68—O64—Fe2	122.9 (3)
C26—C25—O24	106.4 (4)	O64—C65—C66	104.5 (4)
C26—C25—H25A	110.5	O64—C65—H65A	110.8
O24—C25—H25A	110.5	C66—C65—H65A	110.8
C26—C25—H25B	110.5	O64—C65—H65B	110.8
O24—C25—H25B	110.5	C66—C65—H65B	110.8
H25A—C25—H25B	108.6	H65A—C65—H65B	108.9
C25—C26—C27	105.1 (4)	C65—C66—C67	102.0 (4)
C25—C26—H26A	110.7	C65—C66—H66A	111.4
C27—C26—H26A	110.7	C67—C66—H66A	111.4
C25—C26—H26B	110.7	C65—C66—H66B	111.4
C27—C26—H26B	110.7	C67—C66—H66B	111.4
H26A—C26—H26B	108.8	H66A—C66—H66B	109.2
C28—C27—C26	105.0 (4)	C68—C67—C66	103.0 (3)
C28—C27—H27A	110.7	C68—C67—H67A	111.2
C26—C27—H27A	110.7	C66—C67—H67A	111.2
C28—C27—H27B	110.7	C68—C67—H67B	111.2
C26—C27—H27B	110.7	C66—C67—H67B	111.2
H27A—C27—H27B	108.8	H67A—C67—H67B	109.1
O24—C28—C27	105.9 (4)	O64—C68—C67	104.8 (4)
O24—C28—H28A	110.6	O64—C68—H68A	110.8
C27—C28—H28A	110.6	C67—C68—H68A	110.8
O24—C28—H28B	110.6	O64—C68—H68B	110.8
C27—C28—H28B	110.6	C67—C68—H68B	110.8
H28A—C28—H28B	108.7	H68A—C68—H68B	108.9
C32—O31—Fe1	125.6 (3)	C72—O71—Fe2	126.6 (3)
O31—C32—C33	128.6 (4)	O71—C72—C73	128.1 (4)
O31—C32—C36	113.5 (4)	O71—C72—C76	112.9 (4)
C33—C32—C36	117.7 (4)	C73—C72—C76	119.0 (4)
C32—C33—C34	121.6 (4)	C72—C73—C74	122.5 (4)
C32—C33—H33A	119.2	C72—C73—H73A	118.8
C34—C33—H33A	119.2	C74—C73—H73A	118.8
O35—C34—C33	128.3 (4)	O75—C74—C73	127.7 (4)
O35—C34—C37	113.4 (4)	O75—C74—C77	113.0 (4)
C33—C34—C37	118.3 (4)	C73—C74—C77	119.4 (4)
C34—O35—Fe1	126.1 (3)	C74—O75—Fe2	126.3 (3)
F40—C36—F39	108.0 (4)	F78—C76—F79	107.7 (4)
F40—C36—F38	106.5 (4)	F78—C76—F80	107.0 (4)
F39—C36—F38	105.8 (4)	F79—C76—F80	106.7 (4)
F40—C36—C32	111.4 (4)	F78—C76—C72	110.9 (4)
F39—C36—C32	114.2 (4)	F79—C76—C72	113.3 (4)
F38—C36—C32	110.5 (4)	F80—C76—C72	111.0 (4)
F43—C37—F41	107.2 (5)	F82—C77—F83	107.2 (4)
F43—C37—F42	107.5 (4)	F82—C77—F81	106.5 (4)
F41—C37—F42	104.8 (4)	F83—C77—F81	106.3 (4)
F43—C37—C34	112.1 (4)	F82—C77—C74	111.3 (4)
F41—C37—C34	110.9 (3)	F83—C77—C74	111.4 (4)
F42—C37—C34	113.8 (4)	F81—C77—C74	113.7 (4)
C45—O44—C48	108.4 (3)	C85—O84—C88	107.3 (4)
C45—O44—Fe1	121.7 (3)	C85—O84—Fe2	123.6 (3)
C48—O44—Fe1	123.7 (3)	C88—O84—Fe2	127.6 (3)
O44—C45—C46	104.0 (4)	O84—C85—C86	107.4 (5)
O44—C45—H45A	111.0	O84—C85—H85A	110.2
C46—C45—H45A	111.0	C86—C85—H85A	110.2
O44—C45—H45B	111.0	O84—C85—H85B	110.2
C46—C45—H45B	111.0	C86—C85—H85B	110.2
H45A—C45—H45B	109.0	H85A—C85—H85B	108.5
C45—C46—C47	100.6 (5)	C87—C86—C85	105.6 (6)
C45—C46—H46A	111.6	C87—C86—H86A	110.6
C47—C46—H46A	111.6	C85—C86—H86A	110.6
C45—C46—H46B	111.6	C87—C86—H86B	110.6
C47—C46—H46B	111.6	C85—C86—H86B	110.6
H46A—C46—H46B	109.4	H86A—C86—H86B	108.8
C46—C47—C48	105.5 (4)	C86—C87—C88	107.8 (6)
C46—C47—H47A	110.6	C86—C87—H87A	110.1
C48—C47—H47A	110.6	C88—C87—H87A	110.1
C46—C47—H47B	110.6	C86—C87—H87B	110.1
C48—C47—H47B	110.6	C88—C87—H87B	110.1
H47A—C47—H47B	108.8	H87A—C87—H87B	108.5
O44—C48—C47	104.0 (4)	O84—C88—C87	105.8 (5)
O44—C48—H48A	111.0	O84—C88—H88A	110.6
C47—C48—H48A	111.0	C87—C88—H88A	110.6
O44—C48—H48B	111.0	O84—C88—H88B	110.6
C47—C48—H48B	111.0	C87—C88—H88B	110.6
H48A—C48—H48B	109.0	H88A—C88—H88B	108.7

O31—Fe1—O11—C12	178.8 (4)	O71—Fe2—O51—C52	−177.4 (4)
O15—Fe1—O11—C12	0.1 (4)	O55—Fe2—O51—C52	−0.1 (4)
O24—Fe1—O11—C12	−87.3 (4)	O64—Fe2—O51—C52	92.1 (4)
O44—Fe1—O11—C12	91.8 (4)	O84—Fe2—O51—C52	−88.6 (4)
Fe1—O11—C12—C13	3.9 (7)	Fe2—O51—C52—C53	1.9 (7)
Fe1—O11—C12—C16	−176.2 (3)	Fe2—O51—C52—C56	−179.9 (3)
O11—C12—C13—C14	−5.1 (8)	O51—C52—C53—C54	−0.9 (7)
C16—C12—C13—C14	175.1 (4)	C56—C52—C53—C54	−179.0 (4)
C12—C13—C14—O15	0.9 (8)	C52—C53—C54—O55	−3.0 (7)
C12—C13—C14—C17	−177.1 (4)	C52—C53—C54—C57	175.5 (4)
C13—C14—O15—Fe1	3.6 (7)	C53—C54—O55—Fe2	5.1 (6)
C17—C14—O15—Fe1	−178.3 (3)	C57—C54—O55—Fe2	−173.4 (3)
O35—Fe1—O15—C14	178.5 (4)	O75—Fe2—O55—C54	175.5 (3)
O11—Fe1—O15—C14	−3.5 (4)	O51—Fe2—O55—C54	−3.1 (3)
O24—Fe1—O15—C14	89.4 (4)	O64—Fe2—O55—C54	−92.5 (3)
O44—Fe1—O15—C14	−95.0 (4)	O84—Fe2—O55—C54	88.5 (3)
O11—C12—C16—F18	44.1 (6)	O51—C52—C56—F59	53.8 (5)
C13—C12—C16—F18	−136.0 (5)	C53—C52—C56—F59	−127.8 (4)
O11—C12—C16—F19	165.1 (4)	O51—C52—C56—F58	175.4 (4)
C13—C12—C16—F19	−15.0 (6)	C53—C52—C56—F58	−6.1 (6)
O11—C12—C16—F20	−74.7 (5)	O51—C52—C56—F60	−64.0 (5)
C13—C12—C16—F20	105.2 (5)	C53—C52—C56—F60	114.4 (4)
O15—C14—C17—F23	155.2 (4)	O55—C54—C57—F62	−58.2 (5)
C13—C14—C17—F23	−26.5 (6)	C53—C54—C57—F62	123.1 (5)
O15—C14—C17—F21	32.4 (6)	O55—C54—C57—F63	179.7 (4)
C13—C14—C17—F21	−149.3 (4)	C53—C54—C57—F63	1.1 (7)
O15—C14—C17—F22	−84.3 (5)	O55—C54—C57—F61	59.5 (6)
C13—C14—C17—F22	94.0 (5)	C53—C54—C57—F61	−119.1 (5)
O35—Fe1—O24—C28	−48.8 (3)	O75—Fe2—O64—C65	52.4 (3)
O31—Fe1—O24—C28	−136.4 (3)	O71—Fe2—O64—C65	139.8 (3)
O11—Fe1—O24—C28	130.0 (3)	O55—Fe2—O64—C65	−41.3 (3)
O15—Fe1—O24—C28	43.1 (3)	O51—Fe2—O64—C65	−127.9 (3)
O35—Fe1—O24—C25	127.1 (4)	O75—Fe2—O64—C68	−134.2 (3)
O31—Fe1—O24—C25	39.5 (4)	O71—Fe2—O64—C68	−46.8 (3)
O11—Fe1—O24—C25	−54.1 (4)	O55—Fe2—O64—C68	132.1 (3)
O15—Fe1—O24—C25	−140.9 (4)	O51—Fe2—O64—C68	45.4 (3)
C28—O24—C25—C26	−16.6 (6)	C68—O64—C65—C66	−20.1 (5)
Fe1—O24—C25—C26	167.1 (3)	Fe2—O64—C65—C66	154.0 (3)
O24—C25—C26—C27	26.9 (6)	O64—C65—C66—C67	35.7 (5)
C25—C26—C27—C28	−27.4 (6)	C65—C66—C67—C68	−38.2 (5)
C25—O24—C28—C27	−0.9 (5)	C65—O64—C68—C67	−4.5 (5)
Fe1—O24—C28—C27	175.6 (3)	Fe2—O64—C68—C67	−178.8 (3)
C26—C27—C28—O24	17.3 (5)	C66—C67—C68—O64	26.5 (5)
O35—Fe1—O31—C32	15.2 (3)	O75—Fe2—O71—C72	−11.4 (4)
O11—Fe1—O31—C32	−162.7 (3)	O51—Fe2—O71—C72	167.3 (4)
O24—Fe1—O31—C32	104.2 (3)	O64—Fe2—O71—C72	−103.2 (4)
O44—Fe1—O31—C32	−71.4 (3)	O84—Fe2—O71—C72	75.7 (4)
Fe1—O31—C32—C33	−12.5 (6)	Fe2—O71—C72—C73	5.8 (7)
Fe1—O31—C32—C36	171.9 (3)	Fe2—O71—C72—C76	−176.4 (3)
O31—C32—C33—C34	−0.4 (7)	O71—C72—C73—C74	4.3 (8)
C36—C32—C33—C34	175.1 (4)	C76—C72—C73—C74	−173.4 (4)
C32—C33—C34—O35	5.0 (7)	C72—C73—C74—O75	−3.2 (8)
C32—C33—C34—C37	−173.6 (4)	C72—C73—C74—C77	176.8 (4)
C33—C34—O35—Fe1	4.3 (6)	C73—C74—O75—Fe2	−7.8 (6)
C37—C34—O35—Fe1	−177.0 (3)	C77—C74—O75—Fe2	172.2 (3)
O31—Fe1—O35—C34	−11.5 (4)	O71—Fe2—O75—C74	12.3 (3)
O15—Fe1—O35—C34	167.3 (3)	O55—Fe2—O75—C74	−164.9 (3)
O24—Fe1—O35—C34	−105.2 (4)	O64—Fe2—O75—C74	102.7 (3)
O44—Fe1—O35—C34	75.7 (4)	O84—Fe2—O75—C74	−76.6 (3)
O31—C32—C36—F40	−42.1 (6)	O71—C72—C76—F78	−64.9 (6)
C33—C32—C36—F40	141.8 (4)	C73—C72—C76—F78	113.2 (5)
O31—C32—C36—F39	−164.7 (4)	O71—C72—C76—F79	173.9 (4)
C33—C32—C36—F39	19.1 (6)	C73—C72—C76—F79	−8.0 (7)
O31—C32—C36—F38	76.1 (5)	O71—C72—C76—F80	53.9 (5)
C33—C32—C36—F38	−100.0 (5)	C73—C72—C76—F80	−128.1 (5)
O35—C34—C37—F43	77.0 (5)	O75—C74—C77—F82	−58.3 (5)
C33—C34—C37—F43	−104.2 (5)	C73—C74—C77—F82	121.8 (5)
O35—C34—C37—F41	−42.8 (6)	O75—C74—C77—F83	61.3 (5)
C33—C34—C37—F41	136.0 (5)	C73—C74—C77—F83	−118.6 (4)
O35—C34—C37—F42	−160.7 (4)	O75—C74—C77—F81	−178.6 (4)
C33—C34—C37—F42	18.1 (6)	C73—C74—C77—F81	1.5 (6)
O35—Fe1—O44—C45	64.9 (3)	O75—Fe2—O84—C85	−48.6 (4)
O31—Fe1—O44—C45	152.8 (3)	O71—Fe2—O84—C85	−136.0 (4)
O11—Fe1—O44—C45	−113.9 (3)	O55—Fe2—O84—C85	45.1 (4)
O15—Fe1—O44—C45	−26.9 (3)	O51—Fe2—O84—C85	131.8 (4)
O35—Fe1—O44—C48	−146.1 (3)	O75—Fe2—O84—C88	147.5 (5)
O31—Fe1—O44—C48	−58.2 (3)	O71—Fe2—O84—C88	60.0 (5)
O11—Fe1—O44—C48	35.1 (3)	O55—Fe2—O84—C88	−118.8 (5)
O15—Fe1—O44—C48	122.2 (3)	O51—Fe2—O84—C88	−32.2 (5)
C48—O44—C45—C46	−34.6 (5)	C88—O84—C85—C86	13.9 (6)
Fe1—O44—C45—C46	118.6 (3)	Fe2—O84—C85—C86	−152.9 (4)
O44—C45—C46—C47	41.7 (5)	O84—C85—C86—C87	−23.9 (7)
C45—C46—C47—C48	−34.2 (5)	C85—C86—C87—C88	24.2 (9)
C45—O44—C48—C47	12.1 (5)	C85—O84—C88—C87	0.8 (7)
Fe1—O44—C48—C47	−140.4 (3)	Fe2—O84—C88—C87	166.8 (4)
C46—C47—C48—O44	14.4 (5)	C86—C87—C88—O84	−15.9 (8)

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Bis(1,1,1,5,5,5-hexa­fluoro­acetyl­acetonato-κ2O,O′)­bis­(tetra­hydro­furan-κN)­iron(II)

Supporting information

Key indicators

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Bis(1,1,1,5,5,5-hexafluoroacetylacetonato-κ²O,O′)bis(tetrahydrofuran-κN)iron(II)