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The title compound, [Fe3(C2H2FO2)7O(H2O)2]·2H2O, was synthesized by the reaction of Fe(NO3)3·9H2O with NaC2H2FO2 in water. The compound contains a distorted Fe3 triangle with an O atom in the centre. Each Fe3+ ion is surrounded by six O atoms, giving a distorted octa­hedron.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029898/ez2017sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029898/ez2017Isup2.hkl
Contains datablock I

CCDC reference: 620958

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in solvent or counterion
  • R factor = 0.032
  • wR factor = 0.085
  • Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT395_ALERT_2_B Deviating X-O-Y Angle from 120 Deg for O3W 166.50 Deg. PLAT415_ALERT_2_B Short Inter D-H..H-X H12B .. H51 .. 2.04 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H22 .. H32 .. 1.46 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H31 .. H42 .. 1.66 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.10 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc. PLAT417_ALERT_2_C Short Inter D-H..H-D H22 .. H31 .. 2.11 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C31 .. O5W .. 2.97 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H51 .. F11 .. 2.61 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H52 .. O31 .. 2.64 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H18 F7 Fe3 O17 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: IPDS Software (Stoe & Cie, 1998); cell refinement: IPDS Software; data reduction: IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

Diaqua-hexakis(µ2-fluoroacetato-κ2O:O')(fluoroacetato-κO)-µ3-oxo- triiron(III) dihydrate top
Crystal data top
[Fe3(C2H2FO2)7O(H2O)2]·2H2OF(000) = 1596
Mr = 794.87Dx = 1.898 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 8000 reflections
a = 17.9617 (15) Åθ = 2.3–26°
b = 10.6921 (5) ŵ = 1.67 mm1
c = 15.5496 (13) ÅT = 293 K
β = 111.329 (9)°Block, red
V = 2781.7 (4) Å30.48 × 0.35 × 0.30 mm
Z = 4
Data collection top
Stoe IPDS area-detector
diffractometer
5450 independent reflections
Radiation source: fine-focus sealed tube4281 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ scansθmax = 26.1°, θmin = 2.3°
Absorption correction: multi-scan
(Blessing, 1995)
h = 2222
Tmin = 0.552, Tmax = 0.606k = 1313
38802 measured reflectionsl = 1919
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 0.98 w = 1/[σ2(Fo2) + (0.0589P)2]
where P = (Fo2 + 2Fc2)/3
5450 reflections(Δ/σ)max = 0.001
410 parametersΔρmax = 0.66 e Å3
6 restraintsΔρmin = 0.52 e Å3
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*/UeqOcc. (<1)
Fe10.20796 (2)0.40836 (3)0.53695 (2)0.02400 (10)
Fe20.28430 (2)0.31814 (3)0.38537 (2)0.02420 (10)
Fe30.24172 (2)0.61838 (3)0.39772 (2)0.02451 (10)
F110.14541 (16)0.5973 (2)0.08229 (14)0.0685 (7)
F210.52501 (12)0.4647 (2)0.3888 (2)0.0789 (8)
F310.47367 (14)0.1344 (3)0.64504 (18)0.0791 (7)
F410.00352 (13)0.7677 (2)0.37202 (17)0.0716 (7)
F510.01433 (12)0.1123 (2)0.39736 (18)0.0675 (6)
F610.3612 (2)0.8336 (3)0.67073 (17)0.1089 (12)
F710.07085 (13)0.9228 (2)0.18091 (14)0.0587 (5)
O10.24455 (10)0.44816 (16)0.43900 (11)0.0242 (4)
O1W0.17124 (11)0.36300 (18)0.64477 (12)0.0285 (4)
H110.1922 (19)0.290 (2)0.675 (2)0.043*
H120.1774 (19)0.430 (2)0.6867 (19)0.043*
O2W0.32448 (12)0.1700 (2)0.33012 (14)0.0370 (5)
H210.2976 (18)0.091 (2)0.321 (3)0.056*
H220.3786 (11)0.149 (3)0.351 (2)0.056*
O110.19937 (13)0.56971 (19)0.26202 (13)0.0379 (5)
O120.21965 (12)0.36533 (19)0.25133 (12)0.0350 (4)
O210.35389 (12)0.61340 (19)0.39521 (15)0.0396 (5)
O220.37895 (12)0.41239 (19)0.37750 (15)0.0374 (5)
O310.36141 (11)0.2514 (2)0.50832 (13)0.0364 (5)
O320.28509 (12)0.2682 (2)0.59271 (14)0.0399 (5)
O410.11983 (12)0.53240 (19)0.50783 (14)0.0360 (5)
O420.12902 (12)0.6473 (2)0.39246 (14)0.0369 (5)
O510.19513 (12)0.20114 (19)0.37805 (14)0.0370 (5)
O520.12815 (11)0.27883 (19)0.46199 (13)0.0345 (4)
O610.28734 (13)0.68758 (19)0.52769 (13)0.0391 (5)
O620.28392 (13)0.5315 (2)0.62217 (13)0.0422 (5)
O710.24056 (12)0.79348 (18)0.35490 (13)0.0347 (4)
O720.21917 (14)0.97388 (19)0.28278 (15)0.0435 (5)
C110.19478 (15)0.4715 (3)0.21792 (17)0.0295 (6)
C120.1567 (2)0.4769 (3)0.1149 (2)0.0490 (8)
H12A0.10550.43450.09540.059*
H12B0.19030.43300.08810.059*
C210.39627 (15)0.5254 (3)0.38618 (18)0.0306 (6)
C220.47651 (17)0.5649 (3)0.3846 (2)0.0457 (8)
H22A0.50250.61970.43660.055*
H22B0.46850.61150.32850.055*
C310.34655 (16)0.2322 (3)0.57944 (18)0.0315 (6)
C320.4042 (2)0.1605 (4)0.6584 (3)0.0565 (10)
H32A0.37950.08280.66610.068*
H32B0.41630.20880.71470.068*
C410.09564 (15)0.6148 (2)0.44653 (18)0.0276 (5)
C420.01969 (18)0.6787 (3)0.4409 (2)0.0396 (7)
H42A0.02730.71820.49960.048*
H42B0.02230.61680.42920.048*
C510.13732 (15)0.2053 (3)0.40499 (18)0.0290 (6)
C520.0747 (2)0.1072 (4)0.3632 (3)0.0507 (9)
H52A0.09940.02520.37560.061*
H52B0.05230.11850.29670.061*
C610.30238 (16)0.6389 (3)0.60550 (18)0.0327 (6)
C620.3471 (2)0.7146 (4)0.6904 (2)0.0568 (10)
H62A0.39780.67400.72370.068*
H62B0.31650.71610.73050.068*
C710.19669 (18)0.8694 (3)0.29435 (18)0.0313 (6)
C720.1141 (2)0.8270 (3)0.2345 (2)0.0481 (8)
H72A0.08640.79570.27330.058*
H72B0.11820.75920.19500.058*
O3W0.4788 (3)0.1488 (9)0.3750 (8)0.294 (6)
H310.49240.07350.37100.441*
H320.45460.21640.37700.441*
O4W0.6078 (7)0.0879 (9)0.5150 (7)0.274 (10)0.748 (10)
H410.63600.14450.55040.411*0.748 (10)
H420.56530.10690.47030.411*0.748 (10)
O5W0.2875 (10)0.5207 (10)0.0067 (8)0.084 (6)0.252 (10)
H510.27360.52880.05310.126*0.252 (10)
H520.27070.45010.01780.126*0.252 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.02859 (19)0.0218 (2)0.02261 (18)0.00050 (14)0.01054 (14)0.00161 (14)
Fe20.02598 (18)0.0219 (2)0.02622 (19)0.00019 (14)0.01132 (14)0.00046 (14)
Fe30.03087 (19)0.01914 (19)0.02415 (18)0.00116 (14)0.01076 (14)0.00168 (14)
F110.0996 (18)0.0566 (14)0.0391 (11)0.0211 (12)0.0132 (11)0.0155 (9)
F210.0411 (11)0.0734 (17)0.133 (2)0.0095 (11)0.0440 (13)0.0133 (15)
F310.0511 (13)0.100 (2)0.0768 (16)0.0307 (13)0.0119 (11)0.0226 (14)
F410.0603 (13)0.0760 (17)0.0864 (16)0.0381 (12)0.0363 (12)0.0419 (13)
F510.0453 (11)0.0733 (16)0.0961 (17)0.0262 (10)0.0403 (11)0.0293 (13)
F610.180 (3)0.0788 (19)0.0585 (15)0.080 (2)0.0322 (17)0.0249 (13)
F710.0620 (12)0.0468 (12)0.0547 (12)0.0077 (10)0.0064 (10)0.0193 (9)
O10.0284 (9)0.0206 (9)0.0244 (8)0.0005 (7)0.0106 (7)0.0012 (7)
O1W0.0382 (10)0.0234 (10)0.0251 (9)0.0012 (8)0.0128 (8)0.0011 (7)
O2W0.0374 (11)0.0312 (11)0.0449 (11)0.0030 (9)0.0179 (9)0.0064 (9)
O110.0577 (13)0.0263 (11)0.0274 (9)0.0038 (9)0.0126 (9)0.0001 (8)
O120.0473 (11)0.0286 (11)0.0260 (9)0.0076 (9)0.0096 (8)0.0009 (8)
O210.0351 (11)0.0320 (12)0.0558 (13)0.0027 (9)0.0216 (10)0.0050 (9)
O220.0365 (10)0.0333 (12)0.0499 (12)0.0042 (9)0.0246 (9)0.0027 (9)
O310.0316 (10)0.0426 (12)0.0357 (11)0.0067 (9)0.0132 (8)0.0071 (9)
O320.0431 (11)0.0417 (13)0.0405 (11)0.0138 (10)0.0217 (9)0.0160 (9)
O410.0426 (11)0.0332 (12)0.0396 (11)0.0120 (9)0.0240 (9)0.0117 (9)
O420.0367 (10)0.0382 (12)0.0399 (11)0.0087 (9)0.0188 (9)0.0144 (9)
O510.0374 (11)0.0309 (11)0.0486 (12)0.0077 (8)0.0227 (9)0.0127 (9)
O520.0364 (10)0.0347 (11)0.0355 (10)0.0081 (8)0.0169 (8)0.0087 (9)
O610.0570 (13)0.0288 (11)0.0283 (10)0.0084 (9)0.0116 (9)0.0033 (8)
O620.0531 (13)0.0414 (13)0.0284 (10)0.0187 (10)0.0104 (9)0.0010 (9)
O710.0436 (11)0.0224 (10)0.0349 (10)0.0020 (8)0.0105 (9)0.0048 (8)
O720.0601 (13)0.0216 (11)0.0462 (12)0.0060 (10)0.0163 (10)0.0074 (9)
C110.0310 (13)0.0318 (16)0.0254 (13)0.0019 (11)0.0101 (11)0.0006 (11)
C120.066 (2)0.046 (2)0.0275 (15)0.0148 (17)0.0076 (14)0.0011 (13)
C210.0267 (13)0.0366 (17)0.0272 (13)0.0027 (11)0.0085 (10)0.0071 (11)
C220.0311 (15)0.052 (2)0.0535 (19)0.0041 (14)0.0151 (14)0.0134 (16)
C310.0295 (13)0.0286 (15)0.0325 (14)0.0002 (11)0.0065 (11)0.0055 (11)
C320.0441 (18)0.070 (3)0.052 (2)0.0171 (17)0.0134 (15)0.0241 (18)
C410.0291 (13)0.0235 (14)0.0296 (13)0.0004 (11)0.0101 (10)0.0016 (10)
C420.0376 (15)0.0397 (18)0.0440 (16)0.0117 (13)0.0177 (13)0.0107 (13)
C510.0293 (13)0.0275 (14)0.0300 (13)0.0045 (11)0.0106 (11)0.0005 (11)
C520.0432 (17)0.057 (2)0.060 (2)0.0213 (16)0.0278 (16)0.0260 (17)
C610.0322 (14)0.0374 (17)0.0275 (14)0.0069 (12)0.0099 (11)0.0040 (12)
C620.071 (2)0.059 (2)0.0353 (17)0.034 (2)0.0128 (16)0.0101 (16)
C710.0469 (16)0.0239 (15)0.0285 (13)0.0003 (12)0.0202 (12)0.0016 (11)
C720.0515 (19)0.0331 (18)0.0483 (18)0.0007 (15)0.0045 (15)0.0124 (14)
O3W0.098 (4)0.298 (11)0.497 (16)0.082 (5)0.121 (7)0.010 (10)
O4W0.293 (15)0.180 (9)0.191 (9)0.162 (10)0.101 (9)0.050 (7)
O5W0.163 (16)0.032 (6)0.053 (7)0.034 (7)0.035 (8)0.006 (5)
Geometric parameters (Å, º) top
Fe1—O11.9134 (17)O41—C411.254 (3)
Fe1—O411.9871 (19)O42—C411.247 (3)
Fe1—O622.009 (2)O51—C511.254 (3)
Fe1—O322.011 (2)O52—C511.240 (3)
Fe1—O522.0288 (19)O61—C611.253 (3)
Fe1—O1W2.0702 (18)O62—C611.248 (4)
Fe2—O11.8896 (17)O71—C711.275 (3)
Fe2—O512.003 (2)O72—C711.223 (3)
Fe2—O222.018 (2)C11—C121.497 (4)
Fe2—O312.0386 (19)C12—H12A0.9700
Fe2—O122.0461 (19)C12—H12B0.9700
Fe2—O2W2.054 (2)C21—C221.510 (4)
Fe3—O11.9244 (17)C22—H22A0.9700
Fe3—O711.9847 (19)C22—H22B0.9700
Fe3—O422.0199 (19)C31—C321.498 (4)
Fe3—O612.0245 (19)C32—H32A0.9700
Fe3—O212.030 (2)C32—H32B0.9700
Fe3—O112.033 (2)C41—C421.499 (4)
F11—C121.371 (4)C42—H42A0.9700
F21—C221.367 (4)C42—H42B0.9700
F31—C321.366 (4)C51—C521.502 (4)
F41—C421.379 (4)C52—H52A0.9700
F51—C521.371 (4)C52—H52B0.9700
F61—C621.354 (5)C61—C621.507 (4)
F71—C721.369 (4)C62—H62A0.9700
O1W—H110.922 (18)C62—H62B0.9700
O1W—H120.946 (17)C71—C721.506 (4)
O2W—H210.959 (18)C72—H72A0.9700
O2W—H220.935 (18)C72—H72B0.9700
O11—C111.241 (3)O3W—H310.8499
O12—C111.260 (3)O3W—H320.8502
O21—C211.250 (4)O4W—H410.8500
O22—C211.243 (4)O4W—H420.8494
O31—C311.245 (3)O5W—H510.8500
O32—C311.255 (3)O5W—H520.8500
O1—Fe1—O4198.39 (8)O11—C11—O12126.3 (2)
O1—Fe1—O6291.82 (8)O11—C11—C12118.1 (3)
O41—Fe1—O6290.37 (10)O12—C11—C12115.6 (2)
O1—Fe1—O3297.29 (8)F11—C12—C11112.4 (3)
O41—Fe1—O32164.27 (8)F11—C12—H12A109.1
O62—Fe1—O3290.47 (10)C11—C12—H12A109.1
O1—Fe1—O5294.01 (8)F11—C12—H12B109.1
O41—Fe1—O5289.25 (9)C11—C12—H12B109.1
O62—Fe1—O52174.15 (8)H12A—C12—H12B107.9
O32—Fe1—O5288.33 (9)O22—C21—O21127.3 (2)
O1—Fe1—O1W178.49 (8)O22—C21—C22118.2 (3)
O41—Fe1—O1W83.04 (8)O21—C21—C22114.5 (3)
O62—Fe1—O1W87.67 (8)F21—C22—C21112.1 (3)
O32—Fe1—O1W81.29 (8)F21—C22—H22A109.2
O52—Fe1—O1W86.48 (8)C21—C22—H22A109.2
O1—Fe2—O5193.55 (8)F21—C22—H22B109.2
O1—Fe2—O2296.97 (8)C21—C22—H22B109.2
O51—Fe2—O22169.27 (8)H22A—C22—H22B107.9
O1—Fe2—O3194.61 (8)O31—C31—O32125.5 (2)
O51—Fe2—O3195.23 (9)O31—C31—C32120.3 (3)
O22—Fe2—O3186.08 (8)O32—C31—C32114.2 (3)
O1—Fe2—O1295.89 (8)F31—C32—C31112.2 (3)
O51—Fe2—O1287.15 (9)F31—C32—H32A109.2
O22—Fe2—O1289.64 (9)C31—C32—H32A109.2
O31—Fe2—O12169.07 (8)F31—C32—H32B109.2
O1—Fe2—O2W176.89 (8)C31—C32—H32B109.2
O51—Fe2—O2W83.68 (8)H32A—C32—H32B107.9
O22—Fe2—O2W85.86 (8)O42—C41—O41126.2 (2)
O31—Fe2—O2W84.27 (8)O42—C41—C42119.0 (2)
O12—Fe2—O2W85.40 (8)O41—C41—C42114.9 (2)
O1—Fe3—O71179.03 (8)F41—C42—C41111.8 (2)
O1—Fe3—O4293.61 (8)F41—C42—H42A109.3
O71—Fe3—O4287.34 (8)C41—C42—H42A109.3
O1—Fe3—O6193.48 (8)F41—C42—H42B109.3
O71—Fe3—O6186.63 (8)C41—C42—H42B109.3
O42—Fe3—O6191.15 (9)H42A—C42—H42B107.9
O1—Fe3—O2194.34 (8)O52—C51—O51127.1 (3)
O71—Fe3—O2184.70 (8)O52—C51—C52118.6 (2)
O42—Fe3—O21172.01 (8)O51—C51—C52114.3 (2)
O61—Fe3—O2189.12 (9)F51—C52—C51112.2 (3)
O1—Fe3—O1193.36 (8)F51—C52—H52A109.2
O71—Fe3—O1186.50 (8)C51—C52—H52A109.2
O42—Fe3—O1190.35 (9)F51—C52—H52B109.2
O61—Fe3—O11172.89 (8)C51—C52—H52B109.2
O21—Fe3—O1188.44 (9)H52A—C52—H52B107.9
Fe2—O1—Fe1118.82 (9)O62—C61—O61127.0 (3)
Fe2—O1—Fe3121.13 (9)O62—C61—C62114.1 (3)
Fe1—O1—Fe3120.05 (9)O61—C61—C62118.8 (3)
Fe1—O1W—H11115 (2)F61—C62—C61112.9 (3)
Fe1—O1W—H12113 (2)F61—C62—H62A109.0
H11—O1W—H12112 (3)C61—C62—H62A109.0
Fe2—O2W—H21121 (2)F61—C62—H62B109.0
Fe2—O2W—H22122 (2)C61—C62—H62B109.0
H21—O2W—H22104 (3)H62A—C62—H62B107.8
C11—O11—Fe3135.63 (18)O72—C71—O71122.8 (3)
C11—O12—Fe2128.80 (17)O72—C71—C72119.2 (3)
C21—O21—Fe3132.16 (18)O71—C71—C72118.1 (2)
C21—O22—Fe2131.46 (19)F71—C72—C71111.4 (3)
C31—O31—Fe2126.77 (17)F71—C72—H72A109.4
C31—O32—Fe1131.80 (18)C71—C72—H72A109.4
C41—O41—Fe1132.02 (17)F71—C72—H72B109.4
C41—O42—Fe3130.59 (17)C71—C72—H72B109.4
C51—O51—Fe2134.53 (18)H72A—C72—H72B108.0
C51—O52—Fe1126.43 (17)H31—O3W—H32166.5
C61—O61—Fe3132.77 (19)H41—O4W—H42120.4
C61—O62—Fe1129.34 (18)H51—O5W—H52107.7
C71—O71—Fe3140.92 (19)
O51—Fe2—O1—Fe144.60 (11)O1—Fe2—O51—C515.1 (3)
O22—Fe2—O1—Fe1137.55 (10)O22—Fe2—O51—C51173.6 (4)
O31—Fe2—O1—Fe150.95 (11)O31—Fe2—O51—C5189.8 (3)
O12—Fe2—O1—Fe1132.09 (10)O12—Fe2—O51—C51100.9 (3)
O51—Fe2—O1—Fe3136.17 (11)O2W—Fe2—O51—C51173.4 (3)
O22—Fe2—O1—Fe341.68 (12)O1—Fe1—O52—C5136.8 (2)
O31—Fe2—O1—Fe3128.29 (10)O41—Fe1—O52—C51135.1 (2)
O12—Fe2—O1—Fe348.67 (11)O32—Fe1—O52—C5160.4 (2)
O41—Fe1—O1—Fe2145.89 (10)O1W—Fe1—O52—C51141.8 (2)
O62—Fe1—O1—Fe2123.47 (11)O1—Fe3—O61—C617.6 (3)
O32—Fe1—O1—Fe232.77 (11)O71—Fe3—O61—C61173.4 (3)
O52—Fe1—O1—Fe256.06 (11)O42—Fe3—O61—C6186.1 (3)
O41—Fe1—O1—Fe334.87 (11)O21—Fe3—O61—C61101.9 (3)
O62—Fe1—O1—Fe355.77 (11)O1—Fe1—O62—C6140.9 (3)
O32—Fe1—O1—Fe3146.48 (11)O41—Fe1—O62—C6157.5 (3)
O52—Fe1—O1—Fe3124.70 (10)O32—Fe1—O62—C61138.2 (3)
O42—Fe3—O1—Fe2134.27 (11)O1W—Fe1—O62—C61140.5 (3)
O61—Fe3—O1—Fe2134.35 (11)O42—Fe3—O71—C7146.6 (3)
O21—Fe3—O1—Fe244.97 (11)O61—Fe3—O71—C71137.9 (3)
O11—Fe3—O1—Fe243.71 (11)O21—Fe3—O71—C71132.7 (3)
O42—Fe3—O1—Fe146.51 (11)O11—Fe3—O71—C7143.9 (3)
O61—Fe3—O1—Fe144.87 (11)Fe3—O11—C11—O121.3 (5)
O21—Fe3—O1—Fe1134.25 (11)Fe3—O11—C11—C12179.1 (2)
O11—Fe3—O1—Fe1137.07 (11)Fe2—O12—C11—O116.2 (4)
O1—Fe3—O11—C1116.4 (3)Fe2—O12—C11—C12173.4 (2)
O71—Fe3—O11—C11162.7 (3)O11—C11—C12—F1111.6 (4)
O42—Fe3—O11—C11110.0 (3)O12—C11—C12—F11168.0 (3)
O21—Fe3—O11—C1177.9 (3)Fe2—O22—C21—O216.4 (4)
O1—Fe2—O12—C1128.9 (2)Fe2—O22—C21—C22174.6 (2)
O51—Fe2—O12—C11122.1 (2)Fe3—O21—C21—O221.3 (4)
O22—Fe2—O12—C1168.1 (2)Fe3—O21—C21—C22177.7 (2)
O31—Fe2—O12—C11134.9 (4)O22—C21—C22—F2110.1 (4)
O2W—Fe2—O12—C11154.0 (2)O21—C21—C22—F21170.7 (3)
O1—Fe3—O21—C2125.3 (3)Fe2—O31—C31—O3211.5 (4)
O71—Fe3—O21—C21154.6 (3)Fe2—O31—C31—C32168.3 (2)
O61—Fe3—O21—C21118.7 (3)Fe1—O32—C31—O3123.5 (5)
O11—Fe3—O21—C2168.0 (3)Fe1—O32—C31—C32156.7 (3)
O1—Fe2—O22—C2113.4 (3)O31—C31—C32—F316.4 (5)
O51—Fe2—O22—C21155.0 (4)O32—C31—C32—F31173.7 (3)
O31—Fe2—O22—C21107.6 (3)Fe3—O42—C41—O4116.6 (4)
O12—Fe2—O22—C2182.5 (3)Fe3—O42—C41—C42162.7 (2)
O2W—Fe2—O22—C21167.9 (3)Fe1—O41—C41—O428.3 (4)
O1—Fe2—O31—C3145.9 (2)Fe1—O41—C41—C42172.4 (2)
O51—Fe2—O31—C3148.1 (2)O42—C41—C42—F410.8 (4)
O22—Fe2—O31—C31142.5 (2)O41—C41—C42—F41179.8 (3)
O12—Fe2—O31—C31150.3 (4)Fe1—O52—C51—O514.7 (4)
O2W—Fe2—O31—C31131.2 (2)Fe1—O52—C51—C52173.9 (2)
O1—Fe1—O32—C3111.4 (3)Fe2—O51—C51—O5215.5 (5)
O41—Fe1—O32—C31173.5 (3)Fe2—O51—C51—C52165.8 (2)
O62—Fe1—O32—C3180.5 (3)O52—C51—C52—F511.2 (5)
O52—Fe1—O32—C31105.2 (3)O51—C51—C52—F51177.6 (3)
O1W—Fe1—O32—C31168.1 (3)Fe1—O62—C61—O6112.5 (5)
O1—Fe1—O41—C411.8 (3)Fe1—O62—C61—C62167.2 (2)
O62—Fe1—O41—C4190.1 (3)Fe3—O61—C61—O628.6 (5)
O32—Fe1—O41—C41176.9 (3)Fe3—O61—C61—C62171.8 (2)
O52—Fe1—O41—C4195.8 (3)O62—C61—C62—F61175.3 (3)
O1W—Fe1—O41—C41177.7 (3)O61—C61—C62—F614.4 (5)
O1—Fe3—O42—C4141.3 (3)Fe3—O71—C71—O72173.8 (2)
O71—Fe3—O42—C41138.8 (3)Fe3—O71—C71—C725.7 (5)
O61—Fe3—O42—C4152.2 (3)O72—C71—C72—F717.8 (4)
O11—Fe3—O42—C41134.7 (3)O71—C71—C72—F71172.7 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11···O12i0.92 (2)1.99 (2)2.901 (3)168 (3)
O1W—H12···O72ii0.95 (2)1.74 (2)2.654 (3)160 (3)
O1W—H12···F71ii0.95 (2)2.46 (3)3.091 (3)124 (2)
O2W—H21···O72iii0.96 (2)1.81 (2)2.739 (3)161 (3)
O2W—H22···O3W0.94 (2)1.70 (2)2.611 (6)164 (3)
O3W—H31···F31iv0.852.343.192 (9)178
O3W—H32···O220.852.503.349 (8)178
O4W—H41···O71v0.852.273.018 (7)147
O4W—H42···O3W0.851.772.620 (12)178
O5W—H51···F61vi0.852.432.869 (13)113
O5W—H51···F110.852.613.279 (16)137
O5W—H52···O51vii0.852.343.157 (13)161
O5W—H52···O31vii0.852.643.195 (11)124
Symmetry codes: (i) x, y1/2, z+1/2; (ii) x, y3/2, z+1/2; (iii) x, y+1, z; (iv) x+1, y, z+1; (v) x+1, y1, z+1; (vi) x, y3/2, z1/2; (vii) x, y1/2, z1/2.
 

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