Acta Cryst. (2007). E63, m1897 [ doi:10.1107/S1600536807026827 ]
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5-Cyclopentadienyl)(6-mesitylenyl)iron(II) hexafluorophosphate chloroform solvateThe title compound, [Fe(C5H5)(C9H12)]PF6·CHCl3, crystallizes with Z' = 
. The cation, anion and solvent molecule are all located on special positions with site symmetry 3m. The cyclopentadienyl ring is disordered, due to the symmetry of the special position.
Ferrocene (2 g, 10.75 mmol) was dissolved in mesitylene and Al (0.29 g, 10.75 mmol), AlCl3 (5.73 g, 43 mmol) and H2O (0.22 ml, 10.75 mmol) were added. The crude mixture was heated at 373 K for 8 h followed by aqueous workup. The aqueous phase was treated with an ammonia solution and filtered. NH4PF6 was added to precipitate the title compound in 85% as a yellow solid. Single crystals were obtained from slow evaporation of a chloroform solution.
H atoms were refined using a riding model with fixed individual displacement parameters [Uiso(H) = 1.2Ueq(C) or Uiso(H) = 1.5Ueq(Cmethyl)] with C—H ranging from 0.95 Å to 1.00 Å. The cyclopentadienyl ring is disordered due to the symmetry of the special position. Since only nine sites were generated for the five atoms, the occupation factor of each site was set to 5/9 of is usual occupancy.
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.
![[Figure 1]](./at2319fig1thm.gif)
| Fig. 1. Perspective view of the title compound with the atom numbering scheme; displacement ellipsoids are at the 50% probability level; H atoms are drawn as small spheres of arbitrary radii. Symmetry operators for generating equivalent atoms: (i) x, −x, z; (ii) −2x, y, z; (iii) −y + 1, x-y + 1, z; (iv) y-x, −x + 1, z; (v) −x + y+1, −x + 1, z; (vi) −y + 1, x-y, z; (vii) y-x, y, z; (viii) −y, −x, z; (ix) y-x, −x, z. |
| [Fe(C5H5)(C9H12)]PF6·CHCl3 | Z = 2 |
| Mr = 505.46 | F000 = 508 |
| Hexagonal, P63mc | Dx = 1.662 Mg m−3 |
| Hall symbol: P 6c -2c | Mo Kα radiation λ = 0.71073 Å |
| a = 9.3640 (11) Å | Cell parameters from 4866 reflections |
| b = 9.3640 (11) Å | θ = 4.1–25.7º |
| c = 13.3018 (19) Å | µ = 1.27 mm−1 |
| α = 90º | T = 173 (2) K |
| β = 90º | Block, yellow |
| γ = 120º | 0.35 × 0.33 × 0.21 mm |
| V = 1010.1 (2) Å3 |
| Stoe IPDS II two-circle diffractometer | 726 independent reflections |
| Radiation source: fine-focus sealed tube | 711 reflections with I > 2σ(I) |
| Monochromator: graphite | Rint = 0.023 |
| T = 173(2) K | θmax = 25.6º |
| ω scans | θmin = 4.0º |
| Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −11→11 |
| Tmin = 0.664, Tmax = 0.776 | k = −11→11 |
| 4236 measured reflections | l = −14→16 |
| Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
| Least-squares matrix: full | H-atom parameters constrained |
| R[F2 > 2σ(F2)] = 0.036 | w = 1/[σ2(Fo2) + (0.0697P)2 + 0.3969P] where P = (Fo2 + 2Fc2)/3 |
| wR(F2) = 0.100 | (Δ/σ)max < 0.001 |
| S = 1.13 | Δρmax = 0.43 e Å−3 |
| 726 reflections | Δρmin = −0.26 e Å−3 |
| 62 parameters | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
| 1 restraint | Extinction coefficient: 0.021 (5) |
| Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), with 332 Friedel pairs |
| Secondary atom site location: difference Fourier map | Flack parameter: 0.02 (5) |
| [Fe(C5H5)(C9H12)]PF6·CHCl3 | γ = 120º |
| Mr = 505.46 | V = 1010.1 (2) Å3 |
| Hexagonal, P63mc | Z = 2 |
| a = 9.3640 (11) Å | Mo Kα |
| b = 9.3640 (11) Å | µ = 1.27 mm−1 |
| c = 13.3018 (19) Å | T = 173 (2) K |
| α = 90º | 0.35 × 0.33 × 0.21 mm |
| β = 90º |
| Stoe IPDS II two-circle diffractometer | 726 independent reflections |
| Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | 711 reflections with I > 2σ(I) |
| Tmin = 0.664, Tmax = 0.776 | Rint = 0.023 |
| 4236 measured reflections |
| R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
| wR(F2) = 0.100 | Δρmax = 0.43 e Å−3 |
| S = 1.13 | Δρmin = −0.26 e Å−3 |
| 726 reflections | Absolute structure: Flack (1983), with 332 Friedel pairs |
| 62 parameters | Flack parameter: 0.02 (5) |
| 1 restraint |
Experimental. |
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. |
| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Fe1 | 0.0000 | 0.0000 | 0.02847 (8) | 0.0288 (3) | |
| C1 | −0.0886 (3) | 0.0886 (3) | 0.1437 (3) | 0.0403 (12) | |
| C2 | −0.1726 (6) | −0.0863 (3) | 0.1437 (3) | 0.0402 (12) | |
| H2 | −0.2897 | −0.1449 | 0.1437 | 0.048* | |
| C3 | −0.1813 (3) | 0.1813 (3) | 0.1387 (5) | 0.0569 (13) | |
| H3A | −0.2044 | 0.2044 | 0.2052 | 0.085* | |
| H3B | −0.1156 | 0.2831 | 0.1033 | 0.085* | |
| C4 | 0.0681 (9) | 0.1362 (19) | −0.1027 (15) | 0.080 (10) | 0.56 |
| H4 | 0.1267 | 0.2533 | −0.1048 | 0.096* | 0.56 |
| C4' | 0.1380 (14) | 0.0137 (13) | −0.0959 (6) | 0.049 (3) | 0.56 |
| H4' | 0.2481 | 0.0339 | −0.0948 | 0.059* | 0.56 |
| P1 | 0.6667 | 0.3333 | 0.47038 (15) | 0.0319 (4) | |
| F1 | 0.5906 (3) | 0.1813 (7) | 0.5415 (6) | 0.140 (3) | |
| F2 | 0.7417 (3) | 0.2583 (3) | 0.3980 (5) | 0.138 (2) | |
| C5 | 0.3333 | 0.6667 | 0.2813 (8) | 0.0444 (17) | |
| H5 | 0.3333 | 0.6667 | 0.2061 | 0.053* | |
| Cl1 | 0.43613 (9) | 0.56387 (9) | 0.32191 (18) | 0.0737 (5) |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Fe1 | 0.0348 (4) | 0.0348 (4) | 0.0170 (5) | 0.01738 (19) | 0.000 | 0.000 |
| C1 | 0.052 (2) | 0.052 (2) | 0.025 (2) | 0.031 (2) | 0.0023 (9) | −0.0023 (9) |
| C2 | 0.039 (3) | 0.050 (2) | 0.027 (2) | 0.0196 (13) | 0.0036 (18) | 0.0018 (9) |
| C3 | 0.062 (3) | 0.062 (3) | 0.060 (3) | 0.042 (3) | 0.0068 (12) | −0.0068 (12) |
| C4 | 0.14 (2) | 0.042 (7) | 0.029 (7) | 0.021 (3) | 0.006 (3) | 0.011 (5) |
| C4' | 0.051 (5) | 0.071 (7) | 0.018 (3) | 0.024 (5) | 0.012 (3) | −0.009 (4) |
| P1 | 0.0294 (5) | 0.0294 (5) | 0.0369 (9) | 0.0147 (3) | 0.000 | 0.000 |
| F1 | 0.187 (6) | 0.067 (3) | 0.126 (5) | 0.0334 (15) | 0.0249 (18) | 0.050 (4) |
| F2 | 0.187 (5) | 0.187 (5) | 0.119 (5) | 0.154 (6) | 0.0232 (14) | −0.0232 (14) |
| C5 | 0.039 (2) | 0.039 (2) | 0.055 (4) | 0.0194 (12) | 0.000 | 0.000 |
| Cl1 | 0.0620 (7) | 0.0620 (7) | 0.1108 (13) | 0.0411 (7) | −0.0044 (4) | 0.0044 (4) |
| Fe1—C4' | 2.063 (9) | C3—H3A | 0.9600 |
| Fe1—C4'i | 2.063 (9) | C3—H3B | 0.9608 |
| Fe1—C4'ii | 2.063 (9) | C4—C4'i | 1.583 (9) |
| Fe1—C4'iii | 2.063 (9) | C4—C4' | 1.583 (9) |
| Fe1—C4'iv | 2.063 (9) | C4—H4 | 0.9501 |
| Fe1—C4'v | 2.063 (9) | C4'—C4'iv | 1.42 (2) |
| Fe1—C4iii | 2.065 (19) | C4'—H4' | 0.9500 |
| Fe1—C4 | 2.065 (19) | P1—F2vi | 1.552 (5) |
| Fe1—C4v | 2.065 (19) | P1—F2 | 1.552 (5) |
| Fe1—C2iii | 2.076 (5) | P1—F2vii | 1.552 (5) |
| Fe1—C2 | 2.076 (5) | P1—F1vii | 1.554 (5) |
| Fe1—C2v | 2.076 (5) | P1—F1vi | 1.554 (5) |
| C1—C2 | 1.419 (4) | P1—F1 | 1.554 (5) |
| C1—C2iii | 1.419 (4) | C5—Cl1viii | 1.753 (4) |
| C1—C3 | 1.505 (7) | C5—Cl1ix | 1.753 (4) |
| C2—C1v | 1.419 (4) | C5—Cl1 | 1.753 (4) |
| C2—H2 | 0.9500 | C5—H5 | 1.0000 |
| C4'—Fe1—C2iii | 123.8 (3) | Fe1—C2—H2 | 132.4 |
| C4'i—Fe1—C2iii | 123.8 (3) | C1—C3—H3A | 110.5 |
| C4'ii—Fe1—C2iii | 105.2 (3) | C1—C3—H3B | 109.0 |
| C4'iii—Fe1—C2iii | 163.3 (3) | H3A—C3—H3B | 109.4 |
| C4'iv—Fe1—C2iii | 163.3 (3) | C4'ii—C4—C4'i | 132 (2) |
| C4'v—Fe1—C2iii | 105.2 (3) | C4'v—C4—C4' | 132 (2) |
| C4iii—Fe1—C2iii | 143.54 (12) | C4'i—C4—C4' | 101.8 (13) |
| C4—Fe1—C2iii | 105.3 (5) | C4'v—C4—C4iii | 112.1 (18) |
| C4v—Fe1—C2iii | 143.54 (12) | C4'ii—C4—C4v | 112.1 (18) |
| C4'—Fe1—C2 | 163.3 (3) | C4'ii—C4—H4 | 97.8 |
| C4'i—Fe1—C2 | 105.2 (3) | C4'v—C4—H4 | 97.8 |
| C4'ii—Fe1—C2 | 163.3 (3) | C4'i—C4—H4 | 129.0 |
| C4'iii—Fe1—C2 | 105.2 (3) | C4'—C4—H4 | 129.0 |
| C4'iv—Fe1—C2 | 123.8 (3) | Fe1—C4—H4 | 124.0 |
| C4'v—Fe1—C2 | 123.8 (3) | C4iii—C4'—C4'ii | 127.3 (18) |
| C4iii—Fe1—C2 | 143.54 (12) | C4'ii—C4'—C4'iv | 119.998 (3) |
| C4—Fe1—C2 | 143.54 (12) | C4iii—C4'—C4 | 106 (2) |
| C4v—Fe1—C2 | 105.3 (5) | C4iii—C4'—H4' | 122.1 |
| C2iii—Fe1—C2 | 71.5 (2) | C4'ii—C4'—H4' | 110.1 |
| C4'—Fe1—C2v | 105.2 (3) | Fe1—C4'—H4' | 125.7 |
| C4'i—Fe1—C2v | 163.3 (3) | F2vi—P1—F2 | 85.5 (4) |
| C4'ii—Fe1—C2v | 123.8 (3) | F2vi—P1—F2vii | 85.5 (4) |
| C4'iii—Fe1—C2v | 123.8 (3) | F2—P1—F2vii | 85.5 (4) |
| C4'iv—Fe1—C2v | 105.2 (3) | F2vi—P1—F1vii | 179.2 (4) |
| C4'v—Fe1—C2v | 163.3 (3) | F2—P1—F1vii | 93.8 (3) |
| C4iii—Fe1—C2v | 105.3 (5) | F2vii—P1—F1vii | 93.8 (3) |
| C4—Fe1—C2v | 143.54 (12) | F2vi—P1—F1vi | 93.8 (3) |
| C4v—Fe1—C2v | 143.54 (12) | F2—P1—F1vi | 179.2 (4) |
| C2iii—Fe1—C2v | 71.5 (2) | F2vii—P1—F1vi | 93.8 (3) |
| C2—Fe1—C2v | 71.5 (2) | F1vii—P1—F1vi | 86.8 (4) |
| C2—C1—C2iii | 117.4 (4) | F2vi—P1—F1 | 93.8 (3) |
| C2—C1—C3 | 121.3 (2) | F2—P1—F1 | 93.8 (3) |
| C2iii—C1—C3 | 121.3 (2) | F2vii—P1—F1 | 179.2 (5) |
| C2—C1—Fe1 | 69.2 (2) | F1vii—P1—F1 | 86.8 (4) |
| C2iii—C1—Fe1 | 69.2 (2) | F1vi—P1—F1 | 86.8 (4) |
| C3—C1—Fe1 | 130.7 (4) | Cl1viii—C5—Cl1ix | 110.9 (3) |
| C1v—C2—C1 | 122.6 (4) | Cl1viii—C5—Cl1 | 110.9 (3) |
| C1v—C2—Fe1 | 71.1 (2) | Cl1ix—C5—Cl1 | 110.9 (3) |
| C1—C2—Fe1 | 71.1 (2) | Cl1viii—C5—H5 | 108.0 |
| C1v—C2—H2 | 118.7 | Cl1ix—C5—H5 | 108.0 |
| C1—C2—H2 | 118.7 | Cl1—C5—H5 | 108.0 |
| C4'—Fe1—C1—C2 | 174.8 (8) | C4'i—Fe1—C4—C4' | −114.4 (12) |
| C4'i—Fe1—C1—C2 | 99.0 (3) | C4'ii—Fe1—C4—C4' | 30.1 (14) |
| C4'ii—Fe1—C1—C2 | 163.4 (4) | C4'iii—Fe1—C4—C4' | −73.0 (7) |
| C4'iii—Fe1—C1—C2 | 64.5 (4) | C4'iv—Fe1—C4—C4' | −41.4 (6) |
| C4'iv—Fe1—C1—C2 | 53.0 (8) | C4'v—Fe1—C4—C4' | −145 (2) |
| C4'v—Fe1—C1—C2 | 128.8 (4) | C4iii—Fe1—C4—C4' | −22.9 (7) |
| C4iii—Fe1—C1—C2 | 113.9 (2) | C4v—Fe1—C4—C4' | −91.6 (5) |
| C4—Fe1—C1—C2 | 144.9 (4) | C2iii—Fe1—C4—C4' | 122.8 (6) |
| C4v—Fe1—C1—C2 | 83.0 (4) | C2—Fe1—C4—C4' | −157.9 (5) |
| C2iii—Fe1—C1—C2 | −132.1 (4) | C2v—Fe1—C4—C4' | 43.5 (11) |
| C2v—Fe1—C1—C2 | −66.1 (2) | C4'—Fe1—C4—C4iii | 22.9 (7) |
| C4'—Fe1—C1—C2iii | −53.0 (8) | C4'i—Fe1—C4—C4iii | −91.6 (5) |
| C4'i—Fe1—C1—C2iii | −128.8 (4) | C4'ii—Fe1—C4—C4iii | 53 (2) |
| C4'ii—Fe1—C1—C2iii | −64.5 (4) | C4'iii—Fe1—C4—C4iii | −50.2 (3) |
| C4'iii—Fe1—C1—C2iii | −163.4 (4) | C4'iv—Fe1—C4—C4iii | −18.5 (4) |
| C4'iv—Fe1—C1—C2iii | −174.8 (8) | C4'v—Fe1—C4—C4iii | −121.7 (17) |
| C4'v—Fe1—C1—C2iii | −99.0 (3) | C4v—Fe1—C4—C4iii | −68.7 (3) |
| C4iii—Fe1—C1—C2iii | −113.9 (2) | C2iii—Fe1—C4—C4iii | 145.65 (14) |
| C4—Fe1—C1—C2iii | −83.0 (4) | C2—Fe1—C4—C4iii | −135.0 (8) |
| C4v—Fe1—C1—C2iii | −144.9 (4) | C2v—Fe1—C4—C4iii | 66.3 (5) |
| C2—Fe1—C1—C2iii | 132.1 (4) | C4'—Fe1—C4—C4v | 91.6 (5) |
| C2v—Fe1—C1—C2iii | 66.1 (2) | C4'i—Fe1—C4—C4v | −22.9 (7) |
| C4'—Fe1—C1—C3 | 60.9 (8) | C4'ii—Fe1—C4—C4v | 121.7 (17) |
| C4'i—Fe1—C1—C3 | −14.9 (3) | C4'iii—Fe1—C4—C4v | 18.5 (4) |
| C4'ii—Fe1—C1—C3 | 49.5 (4) | C4'iv—Fe1—C4—C4v | 50.2 (3) |
| C4'iii—Fe1—C1—C3 | −49.5 (4) | C4'v—Fe1—C4—C4v | −53 (2) |
| C4'iv—Fe1—C1—C3 | −60.9 (8) | C4iii—Fe1—C4—C4v | 68.7 (3) |
| C4'v—Fe1—C1—C3 | 14.9 (3) | C2iii—Fe1—C4—C4v | −145.65 (14) |
| C4iii—Fe1—C1—C3 | −0.002 (2) | C2—Fe1—C4—C4v | −66.3 (5) |
| C4—Fe1—C1—C3 | 30.9 (3) | C2v—Fe1—C4—C4v | 135.0 (8) |
| C4v—Fe1—C1—C3 | −30.9 (3) | C4'ii—C4—C4'—C4iii | 180.003 (2) |
| C2iii—Fe1—C1—C3 | 113.9 (2) | C4'v—C4—C4'—C4iii | 21 (6) |
| C2—Fe1—C1—C3 | −113.9 (2) | C4'i—C4—C4'—C4iii | 13 (4) |
| C2v—Fe1—C1—C3 | 180.0 | C4v—C4—C4'—C4iii | 8(2) |
| C2iii—C1—C2—C1v | −0.1 (7) | Fe1—C4—C4'—C4iii | 72 (3) |
| C3—C1—C2—C1v | 177.0 (4) | C4'v—C4—C4'—C4'ii | −159 (6) |
| Fe1—C1—C2—C1v | 51.3 (4) | C4'i—C4—C4'—C4'ii | −167 (4) |
| C2iii—C1—C2—Fe1 | −51.3 (4) | C4iii—C4—C4'—C4'ii | 179.997 (2) |
| C3—C1—C2—Fe1 | 125.8 (4) | C4v—C4—C4'—C4'ii | −172 (2) |
| C4'—Fe1—C2—C1v | 51.1 (11) | Fe1—C4—C4'—C4'ii | −108 (3) |
| C4'i—Fe1—C2—C1v | 132.9 (3) | C4'ii—C4—C4'—C4'iv | 172 (2) |
| C4'ii—Fe1—C2—C1v | 172.9 (11) | C4'v—C4—C4'—C4'iv | 13 (4) |
| C4'iii—Fe1—C2—C1v | 91.1 (4) | C4'i—C4—C4'—C4'iv | 4.6 (13) |
| C4'iv—Fe1—C2—C1v | 66.2 (4) | C4iii—C4—C4'—C4'iv | −8(2) |
| C4'v—Fe1—C2—C1v | 157.7 (4) | C4v—C4—C4'—C4'iv | 0.0 |
| C4iii—Fe1—C2—C1v | 60.8 (8) | Fe1—C4—C4'—C4'iv | 63.7 (3) |
| C4—Fe1—C2—C1v | 163.2 (8) | C4'ii—C4—C4'—Fe1 | 108 (3) |
| C4v—Fe1—C2—C1v | 112.0 (2) | C4'v—C4—C4'—Fe1 | −50 (4) |
| C2iii—Fe1—C2—C1v | −106.02 (18) | C4'i—C4—C4'—Fe1 | −59.2 (10) |
| C2v—Fe1—C2—C1v | −30.0 (2) | C4iii—C4—C4'—Fe1 | −72 (3) |
| C4'—Fe1—C2—C1 | −172.9 (11) | C4v—C4—C4'—Fe1 | −63.7 (3) |
| C4'i—Fe1—C2—C1 | −91.1 (4) | C4'i—Fe1—C4'—C4iii | −70 (2) |
| C4'ii—Fe1—C2—C1 | −51.1 (11) | C4'ii—Fe1—C4'—C4iii | −133.0 (19) |
| C4'iii—Fe1—C2—C1 | −132.9 (3) | C4'iii—Fe1—C4'—C4iii | −27.6 (18) |
| C4'iv—Fe1—C2—C1 | −157.7 (4) | C4'iv—Fe1—C4'—C4iii | −3(2) |
| C4'v—Fe1—C2—C1 | −66.2 (4) | C4'v—Fe1—C4'—C4iii | −99.1 (17) |
| C4iii—Fe1—C2—C1 | −163.2 (8) | C4—Fe1—C4'—C4iii | −112 (2) |
| C4—Fe1—C2—C1 | −60.8 (8) | C4v—Fe1—C4'—C4iii | −49.2 (17) |
| C4v—Fe1—C2—C1 | −112.0 (2) | C2iii—Fe1—C4'—C4iii | 170.5 (17) |
| C2iii—Fe1—C2—C1 | 30.0 (2) | C2—Fe1—C4'—C4iii | 17 (3) |
| C2v—Fe1—C2—C1 | 106.02 (18) | C2v—Fe1—C4'—C4iii | 92.9 (19) |
| C4'—Fe1—C4—C4'ii | −30.1 (14) | C4'i—Fe1—C4'—C4'ii | 63.21 (18) |
| C4'i—Fe1—C4—C4'ii | −145 (2) | C4'iii—Fe1—C4'—C4'ii | 105.4 (4) |
| C4'iii—Fe1—C4—C4'ii | −103 (2) | C4'iv—Fe1—C4'—C4'ii | 130.19 (16) |
| C4'iv—Fe1—C4—C4'ii | −71.6 (16) | C4'v—Fe1—C4'—C4'ii | 33.9 (4) |
| C4'v—Fe1—C4—C4'ii | −175 (4) | C4iii—Fe1—C4'—C4'ii | 133.0 (19) |
| C4iii—Fe1—C4—C4'ii | −53 (2) | C4—Fe1—C4'—C4'ii | 20.8 (7) |
| C4v—Fe1—C4—C4'ii | −121.7 (17) | C4v—Fe1—C4'—C4'ii | 83.7 (2) |
| C2iii—Fe1—C4—C4'ii | 92.6 (19) | C2iii—Fe1—C4'—C4'ii | −56.5 (2) |
| C2—Fe1—C4—C4'ii | 171.9 (13) | C2—Fe1—C4'—C4'ii | 149.8 (11) |
| C2v—Fe1—C4—C4'ii | 13 (2) | C2v—Fe1—C4'—C4'ii | −134.09 (14) |
| C4'—Fe1—C4—C4'v | 145 (2) | C4'i—Fe1—C4'—C4'iv | −66.98 (19) |
| C4'i—Fe1—C4—C4'v | 30.1 (14) | C4'ii—Fe1—C4'—C4'iv | −130.19 (16) |
| C4'ii—Fe1—C4—C4'v | 175 (4) | C4'iii—Fe1—C4'—C4'iv | −24.8 (4) |
| C4'iii—Fe1—C4—C4'v | 71.6 (16) | C4'v—Fe1—C4'—C4'iv | −96.3 (5) |
| C4'iv—Fe1—C4—C4'v | 103 (2) | C4iii—Fe1—C4'—C4'iv | 3(2) |
| C4iii—Fe1—C4—C4'v | 121.7 (17) | C4—Fe1—C4'—C4'iv | −109.3 (6) |
| C4v—Fe1—C4—C4'v | 53 (2) | C4v—Fe1—C4'—C4'iv | −46.4 (3) |
| C2iii—Fe1—C4—C4'v | −92.6 (19) | C2iii—Fe1—C4'—C4'iv | 173.3 (3) |
| C2—Fe1—C4—C4'v | −13 (2) | C2—Fe1—C4'—C4'iv | 19.7 (10) |
| C2v—Fe1—C4—C4'v | −171.9 (13) | C2v—Fe1—C4'—C4'iv | 95.72 (14) |
| C4'—Fe1—C4—C4'i | 114.4 (12) | C4'i—Fe1—C4'—C4 | 42.4 (7) |
| C4'ii—Fe1—C4—C4'i | 145 (2) | C4'ii—Fe1—C4'—C4 | −20.8 (7) |
| C4'iii—Fe1—C4—C4'i | 41.4 (6) | C4'iii—Fe1—C4'—C4 | 84.6 (7) |
| C4'iv—Fe1—C4—C4'i | 73.0 (7) | C4'iv—Fe1—C4'—C4 | 109.3 (6) |
| C4'v—Fe1—C4—C4'i | −30.1 (14) | C4'v—Fe1—C4'—C4 | 13.0 (8) |
| C4iii—Fe1—C4—C4'i | 91.6 (5) | C4iii—Fe1—C4'—C4 | 112 (2) |
| C4v—Fe1—C4—C4'i | 22.9 (7) | C4v—Fe1—C4'—C4 | 62.9 (8) |
| C2iii—Fe1—C4—C4'i | −122.8 (6) | C2iii—Fe1—C4'—C4 | −77.3 (8) |
| C2—Fe1—C4—C4'i | −43.5 (11) | C2—Fe1—C4'—C4 | 129.0 (8) |
| C2v—Fe1—C4—C4'i | 157.9 (5) | C2v—Fe1—C4'—C4 | −154.9 (6) |
| Symmetry codes: (i) −x+y, y, z; (ii) x, x−y, z; (iii) −x+y, −x, z; (iv) −y, −x, z; (v) −y, x−y, z; (vi) −x+y+1, −x+1, z; (vii) −y+1, x−y, z; (viii) −x+y, −x+1, z; (ix) −y+1, x−y+1, z. |
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Sheldrick, G. M. (1991). SHELXTL-Plus. Release 4.1. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (1997). SHELXL97. University of Göttingen, Germany.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7–13.
Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.
The title compound, [C14H17Fe]+PF6−·CHCl3, crystallizes with Z'=1/3. A l l there molecules are located on a special position with site symmetry 3 m. The cyclopentadienyl ring is disordered due to the symmetry of the special position.