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The title compound, [Cr(C6H5F)(CO)3], exhibits the three-legged piano stool structure expected for a metal tri­carbonyl complex with a η6-coordinated arene. The fluoro functional group is tipped away from the Cr(CO)3 center.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009250/cv6301sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009250/cv6301Isup2.hkl
Contains datablock I

CCDC reference: 239080

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.025
  • wR factor = 0.070
  • Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cr - C11 .. 14.13 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cr - C12 .. 15.50 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cr - C13 .. 16.51 su
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 5 PLAT230_ALERT_2_C Hirshfeld Test Diff for O12 - C12 .. 5.33 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O13 - C13 .. 6.11 su
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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: SMART (Bruker, 1997–2000); cell refinement: SAINT-Plus (Bruker, 1997–1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[Cr(C6H5F)(CO)3]F(000) = 464
Mr = 232.13Dx = 1.756 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.4048 (8) ÅCell parameters from 7097 reflections
b = 11.0668 (14) Åθ = 2.5–28.3°
c = 12.7124 (16) ŵ = 1.29 mm1
β = 102.940 (2)°T = 100 K
V = 878.18 (19) Å3Needle, yellow
Z = 40.46 × 0.28 × 0.23 mm
Data collection top
Bruker P4
diffractometer
2067 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.023
Graphite monochromatorθmax = 28.3°, θmin = 2.5°
ω scansh = 88
Absorption correction: multi-scan
(SADABS in SAINT-Plus; Bruker, 1997–1999)
k = 1414
Tmin = 0.542, Tmax = 0.743l = 1616
8984 measured reflectionsStandard reflections: no; every reflections
2190 independent reflections intensity decay: none
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)] = 0.025Hydrogen site location: difference Fourier map
wR(F2) = 0.070All H-atom parameters refined
S = 1.08 w = 1/[σ2(Fo2) + (0.042P)2 + 0.2388P]
where P = (Fo2 + 2Fc2)/3
2190 reflections(Δ/σ)max < 0.001
147 parametersΔρmax = 0.43 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 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
Cr0.48681 (3)0.255069 (15)0.104733 (14)0.01478 (9)
F0.63823 (14)0.10579 (8)0.08332 (7)0.0339 (2)
O110.11421 (15)0.18788 (10)0.07346 (8)0.0323 (2)
O120.24429 (15)0.46413 (8)0.16844 (9)0.0311 (2)
O130.29513 (14)0.10469 (8)0.25557 (8)0.0267 (2)
C10.69357 (19)0.17869 (12)0.00302 (10)0.0227 (2)
C20.75572 (19)0.12646 (11)0.10474 (11)0.0222 (2)
C30.81310 (18)0.20446 (11)0.19522 (10)0.0202 (2)
C40.80753 (18)0.33021 (11)0.18179 (9)0.0189 (2)
C50.73932 (19)0.38012 (11)0.07721 (10)0.0202 (2)
C60.68121 (19)0.30441 (12)0.01333 (10)0.0221 (2)
C110.25482 (19)0.21531 (12)0.00432 (10)0.0220 (2)
C120.33810 (18)0.38425 (10)0.14332 (10)0.0210 (2)
C130.36979 (18)0.16161 (11)0.19756 (9)0.0195 (2)
H20.765 (2)0.0339 (13)0.1134 (12)0.018 (3)*
H40.846 (2)0.3782 (13)0.2399 (13)0.018 (3)*
H50.728 (2)0.4681 (14)0.0684 (13)0.024 (4)*
H30.855 (2)0.1721 (14)0.2634 (13)0.019 (3)*
H60.635 (3)0.3370 (14)0.0838 (14)0.026 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr0.01427 (13)0.01533 (12)0.01475 (13)0.00061 (5)0.00327 (9)0.00070 (5)
F0.0368 (4)0.0386 (5)0.0287 (4)0.0065 (4)0.0127 (3)0.0165 (4)
O110.0240 (5)0.0449 (6)0.0252 (4)0.0024 (4)0.0001 (4)0.0064 (4)
O120.0274 (5)0.0198 (4)0.0492 (6)0.0012 (4)0.0153 (4)0.0065 (4)
O130.0247 (4)0.0267 (4)0.0301 (5)0.0005 (4)0.0092 (4)0.0079 (4)
C10.0209 (5)0.0272 (6)0.0215 (5)0.0023 (5)0.0082 (4)0.0076 (5)
C20.0180 (5)0.0199 (5)0.0298 (6)0.0023 (4)0.0078 (5)0.0028 (5)
C30.0148 (5)0.0240 (6)0.0217 (5)0.0009 (4)0.0038 (4)0.0029 (5)
C40.0156 (5)0.0223 (5)0.0187 (5)0.0029 (4)0.0034 (4)0.0015 (4)
C50.0187 (5)0.0200 (5)0.0226 (5)0.0030 (4)0.0063 (4)0.0007 (4)
C60.0214 (5)0.0282 (6)0.0180 (5)0.0022 (5)0.0072 (4)0.0018 (5)
C110.0199 (5)0.0263 (6)0.0205 (5)0.0001 (5)0.0061 (4)0.0019 (5)
C120.0187 (5)0.0183 (5)0.0265 (6)0.0044 (4)0.0063 (4)0.0002 (4)
C130.0166 (5)0.0201 (5)0.0203 (5)0.0018 (4)0.0013 (4)0.0004 (4)
Geometric parameters (Å, º) top
Cr—C111.8441 (12)O13—C131.1521 (15)
Cr—C121.8442 (12)C1—C21.3908 (18)
Cr—C131.8493 (12)C1—C61.406 (2)
Cr—C52.2151 (12)C2—C31.4191 (17)
Cr—C12.2151 (12)C2—H21.030 (15)
Cr—C32.2198 (12)C3—C41.4015 (17)
Cr—C62.2221 (12)C3—H30.920 (16)
Cr—C42.2292 (12)C4—C51.4154 (16)
Cr—C22.2343 (12)C4—H40.898 (16)
F—C11.3442 (14)C5—C61.4047 (17)
O11—C111.1495 (15)C5—H50.980 (16)
O12—C121.1534 (15)C6—H60.950 (17)
C11—Cr—C1290.44 (6)C2—C1—C6122.92 (11)
C11—Cr—C1388.44 (5)F—C1—Cr128.52 (8)
C12—Cr—C1387.51 (5)C2—C1—Cr72.54 (7)
C11—Cr—C5121.61 (5)C6—C1—Cr71.79 (6)
C12—Cr—C589.80 (5)C1—C2—C3117.97 (11)
C13—Cr—C5149.86 (5)C1—C2—Cr71.04 (7)
C11—Cr—C187.51 (5)C3—C2—Cr70.87 (7)
C12—Cr—C1149.65 (5)C1—C2—H2120.7 (8)
C13—Cr—C1122.67 (5)C3—C2—H2121.3 (8)
C5—Cr—C165.99 (5)Cr—C2—H2131.3 (8)
C11—Cr—C3146.71 (5)C4—C3—C2120.69 (11)
C12—Cr—C3122.69 (5)C4—C3—Cr72.00 (6)
C13—Cr—C389.85 (5)C2—C3—Cr71.98 (7)
C5—Cr—C366.64 (5)C4—C3—H3119.7 (9)
C1—Cr—C365.78 (5)C2—C3—H3119.6 (9)
C11—Cr—C691.71 (5)Cr—C3—H3128.9 (9)
C12—Cr—C6112.96 (5)C3—C4—C5119.73 (10)
C13—Cr—C6159.53 (5)C3—C4—Cr71.27 (6)
C5—Cr—C636.91 (4)C5—C4—Cr70.89 (7)
C1—Cr—C636.96 (5)C3—C4—H4119.5 (10)
C3—Cr—C678.88 (5)C5—C4—H4120.8 (10)
C11—Cr—C4158.03 (5)Cr—C4—H4129.5 (9)
C12—Cr—C494.24 (5)C6—C5—C4120.42 (11)
C13—Cr—C4113.17 (5)C6—C5—Cr71.82 (7)
C5—Cr—C437.14 (4)C4—C5—Cr71.97 (7)
C1—Cr—C477.66 (4)C6—C5—H5119.9 (9)
C3—Cr—C436.72 (4)C4—C5—H5119.6 (9)
C6—Cr—C466.71 (4)Cr—C5—H5127.0 (9)
C11—Cr—C2109.84 (5)C5—C6—C1118.24 (10)
C12—Cr—C2159.70 (5)C5—C6—Cr71.27 (7)
C13—Cr—C293.80 (5)C1—C6—Cr71.25 (6)
C5—Cr—C278.93 (5)C5—C6—H6121.1 (10)
C1—Cr—C236.43 (5)C1—C6—H6120.7 (10)
C3—Cr—C237.15 (4)Cr—C6—H6128.9 (10)
C6—Cr—C266.93 (5)O11—C11—Cr177.82 (12)
C4—Cr—C266.62 (5)O12—C12—Cr179.12 (11)
F—C1—C2118.55 (11)O13—C13—Cr179.07 (10)
F—C1—C6118.51 (11)
 

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