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In the title complex, [Cr(C14H10F5P)2(CO)4], a slightly distorted octahedral geometry is present about the Cr atom which sits at a center of inversion, while the groups about the P atom are in a slightly distorted tetrahedral arrangement. The Cr-P-C angles are larger than the C-P-C angles of the ligand. The -C2F5 groups are in the E configuration across the center of inversion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802001356/na6133sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802001356/na6133Isup2.hkl
Contains datablock I

CCDC reference: 180766

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.035
  • wR factor = 0.087
  • Data-to-parameter ratio = 12.7

checkCIF results

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ADDSYM reports no extra symmetry








Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS (Bruker, 1996); data reduction: XSCANS (Bruker, 1996); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990a); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: SHELXTL/PC (Sheldrick, 1990b); software used to prepare material for publication: SHELXTL/PC (Sheldrick, 1990b) and SHELXL93.

Tetracarbonyl{bis[(pentafluoroethyl)diphenylphosphine]}chromium(0) top
Crystal data top
[Cr(C14H10F5P)2(CO)4]Z = 1
Mr = 772.44F(000) = 388
Triclinic, P1Dx = 1.566 Mg m3
a = 8.1720 (3) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.3069 (4) ÅCell parameters from 100 reflections
c = 11.8450 (5) Åθ = 10.5–18.2°
α = 110.015 (4)°µ = 0.54 mm1
β = 93.301 (4)°T = 293 K
γ = 102.208 (3)°Trapezoidal plate, pale yellow
V = 819.00 (6) Å30.31 × 0.25 × 0.19 mm
Data collection top
Siemens Bruker P4
diffractometer
2366 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.017
Graphite monochromatorθmax = 25.0°, θmin = 1.9°
θ/2θ scansh = 91
Absorption correction: integration
(XSCANS; Bruker, 1996)
k = 1010
Tmin = 0.873, Tmax = 0.924l = 1414
3507 measured reflections3 standard reflections every 100 reflections
2847 independent reflections intensity decay: ave. in σ(I)'s of 1.4%
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0408P)2 + 0.4223P]
where P = (Fo2 + 2Fc2)/3
2842 reflections(Δ/σ)max < 0.001
223 parametersΔρmax = 0.30 e Å3
0 restraintsΔρmin = 0.32 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 on F2 for ALL reflections except for 5 with very negative F2 or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating R factor obs 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
Cr10.00000.00000.00000.0287 (2)
P10.06311 (7)0.21199 (7)0.18557 (5)0.0315 (2)
O10.3516 (2)0.0368 (3)0.0590 (2)0.0610 (5)
O20.1564 (3)0.2300 (2)0.1172 (2)0.0579 (5)
F10.0624 (2)0.4372 (2)0.3458 (2)0.0658 (5)
F20.2208 (2)0.3108 (2)0.1710 (2)0.0583 (4)
F30.1595 (3)0.1908 (4)0.4115 (3)0.1266 (11)
F40.3654 (3)0.2539 (3)0.3463 (2)0.0949 (7)
F50.2970 (3)0.0491 (3)0.2373 (2)0.1052 (9)
C10.2191 (3)0.0257 (3)0.0346 (2)0.0385 (5)
C20.0968 (3)0.1424 (3)0.0742 (2)0.0379 (5)
C30.1935 (3)0.3929 (3)0.1764 (2)0.0354 (5)
C40.3663 (3)0.4055 (3)0.1797 (2)0.0419 (6)
H40.4132 (3)0.3224 (3)0.1872 (2)0.080*
C50.4714 (4)0.5284 (3)0.1588 (3)0.0516 (7)
H50.5912 (4)0.5397 (3)0.1710 (3)0.080*
C60.4049 (4)0.6406 (3)0.1344 (3)0.0581 (8)
H60.4853 (4)0.7335 (3)0.1365 (3)0.080*
C70.2341 (4)0.6282 (4)0.1296 (3)0.0643 (9)
H70.1898 (4)0.6923 (4)0.0933 (3)0.080*
C80.1280 (4)0.5052 (3)0.1497 (3)0.0525 (7)
H80.0091 (4)0.4989 (3)0.1483 (3)0.080*
C90.1737 (3)0.2000 (3)0.3201 (2)0.0381 (5)
C100.1805 (4)0.0555 (3)0.3248 (3)0.0536 (7)
H100.1331 (4)0.0395 (3)0.2563 (3)0.080*
C110.2628 (5)0.0459 (4)0.4268 (3)0.0731 (10)
H110.2605 (5)0.0530 (4)0.4360 (3)0.080*
C120.3330 (5)0.1791 (4)0.5250 (3)0.0738 (10)
H120.3988 (5)0.1743 (4)0.5926 (3)0.080*
C130.3281 (4)0.3242 (4)0.5219 (3)0.0641 (8)
H130.3734 (4)0.4172 (4)0.5924 (3)0.080*
C140.2497 (4)0.3361 (3)0.4201 (2)0.0499 (7)
H140.2520 (4)0.4377 (3)0.4160 (2)0.080*
C150.1193 (3)0.2920 (3)0.2571 (2)0.0451 (6)
C160.2370 (4)0.1936 (4)0.3133 (3)0.0611 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0285 (3)0.0273 (3)0.0294 (3)0.0033 (2)0.0024 (2)0.0116 (2)
P10.0323 (3)0.0301 (3)0.0313 (3)0.0065 (2)0.0029 (2)0.0110 (2)
O10.0382 (11)0.0767 (15)0.0747 (14)0.0185 (10)0.0032 (10)0.0340 (12)
O20.0667 (13)0.0506 (11)0.0565 (12)0.0041 (10)0.0098 (10)0.0305 (10)
F10.0646 (11)0.0530 (10)0.0636 (11)0.0170 (8)0.0185 (9)0.0015 (8)
F20.0494 (9)0.0695 (11)0.0668 (11)0.0296 (8)0.0089 (8)0.0293 (9)
F30.085 (2)0.228 (3)0.120 (2)0.032 (2)0.0348 (15)0.129 (2)
F40.0724 (13)0.109 (2)0.120 (2)0.0391 (13)0.0603 (13)0.0453 (15)
F50.106 (2)0.0634 (13)0.136 (2)0.0025 (12)0.072 (2)0.0248 (14)
C10.0388 (14)0.0381 (13)0.0389 (13)0.0060 (11)0.0036 (11)0.0169 (11)
C20.0378 (13)0.0362 (13)0.0358 (12)0.0041 (11)0.0022 (10)0.0116 (11)
C30.0403 (13)0.0288 (12)0.0321 (12)0.0043 (10)0.0007 (10)0.0080 (9)
C40.0412 (14)0.0418 (14)0.0411 (13)0.0063 (11)0.0014 (11)0.0162 (11)
C50.0418 (15)0.054 (2)0.053 (2)0.0020 (13)0.0009 (12)0.0206 (13)
C60.064 (2)0.0403 (15)0.064 (2)0.0040 (14)0.009 (2)0.0211 (14)
C70.073 (2)0.044 (2)0.089 (2)0.016 (2)0.014 (2)0.038 (2)
C80.051 (2)0.0424 (15)0.072 (2)0.0155 (13)0.0111 (14)0.0281 (14)
C90.0390 (13)0.0426 (14)0.0325 (12)0.0082 (11)0.0029 (10)0.0148 (11)
C100.070 (2)0.045 (2)0.0437 (15)0.0067 (14)0.0061 (14)0.0198 (12)
C110.101 (3)0.064 (2)0.060 (2)0.016 (2)0.010 (2)0.036 (2)
C120.094 (3)0.086 (3)0.044 (2)0.022 (2)0.015 (2)0.030 (2)
C130.075 (2)0.068 (2)0.0360 (15)0.009 (2)0.0082 (14)0.0108 (14)
C140.058 (2)0.048 (2)0.0366 (14)0.0091 (13)0.0010 (12)0.0110 (12)
C150.0429 (14)0.0466 (15)0.0441 (14)0.0147 (12)0.0101 (12)0.0118 (12)
C160.052 (2)0.075 (2)0.064 (2)0.020 (2)0.024 (2)0.029 (2)
Geometric parameters (Å, º) top
Cr1—C2i1.894 (2)F5—C161.305 (4)
Cr1—C21.894 (2)C3—C81.387 (4)
Cr1—C11.896 (3)C3—C41.389 (4)
Cr1—C1i1.896 (3)C4—C51.382 (4)
Cr1—P1i2.3368 (6)C5—C61.378 (4)
Cr1—P12.3368 (6)C6—C71.372 (5)
P1—C31.833 (2)C7—C81.382 (4)
P1—C91.835 (2)C9—C101.377 (4)
P1—C151.918 (3)C9—C141.396 (4)
O1—C11.139 (3)C10—C111.387 (4)
O2—C21.143 (3)C11—C121.362 (5)
F1—C151.361 (3)C12—C131.372 (5)
F2—C151.358 (3)C13—C141.381 (4)
F3—C161.302 (4)C15—C161.525 (4)
F4—C161.310 (4)
C1—Cr1—P193.83 (8)C5—C4—C3120.9 (3)
C1—Cr1—C288.55 (10)C6—C5—C4119.9 (3)
C2—Cr1—P191.80 (7)C7—C6—C5119.6 (3)
C3—P1—Cr1113.08 (8)C6—C7—C8120.9 (3)
C9—P1—Cr1121.34 (8)C7—C8—C3120.2 (3)
C15—P1—Cr1118.45 (8)C10—C9—C14118.8 (2)
C3—P1—C9102.16 (11)C10—C9—P1120.3 (2)
C3—P1—C1599.58 (11)C14—C9—P1120.9 (2)
C9—P1—C1598.81 (11)C9—C10—C11120.5 (3)
O1—C1—Cr1177.7 (2)C12—C11—C10120.3 (3)
O2—C2—Cr1178.9 (2)C11—C12—C13120.1 (3)
C2i—Cr1—C2180.0C12—C13—C14120.3 (3)
C2i—Cr1—C191.45 (10)C13—C14—C9120.0 (3)
C2i—Cr1—C1i88.55 (10)F2—C15—F1106.2 (2)
C2—Cr1—C1i91.45 (10)F2—C15—C16105.4 (2)
C1—Cr1—C1i180.0F1—C15—C16105.6 (2)
C2i—Cr1—P1i91.80 (7)F2—C15—P1109.0 (2)
C2—Cr1—P1i88.20 (7)F1—C15—P1111.7 (2)
C1—Cr1—P1i86.17 (8)C16—C15—P1118.1 (2)
C1i—Cr1—P1i93.83 (8)F3—C16—F5108.9 (3)
C2i—Cr1—P188.20 (7)F3—C16—F4106.0 (3)
C1i—Cr1—P186.17 (8)F5—C16—F4107.8 (3)
P1i—Cr1—P1180.0F3—C16—C15111.2 (3)
C8—C3—C4118.5 (2)F5—C16—C15111.5 (3)
C8—C3—P1123.9 (2)F4—C16—C15111.2 (3)
C4—C3—P1117.0 (2)
C3—P1—Cr1—C199.5 (1)C15—P1—Cr1—C116.4 (1)
C9—P1—Cr1—C1138.7 (1)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8···F20.962.383.111 (4)133
 

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