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metal-organic compounds
1,1′-Bis(diisobutylphosphino)cobaltocenium hexafluoridophosphate
aDepartment of Biotic Environment, Nanchang Institute of Technology, Nanchang 330013, People's Republic of China
*Correspondence e-mail: hjg0715@yahoo.com.cn
In the title compound, [Co(C13H22P)2]PF6, the CoIII atom is sandwiched between two (diisobutylphosphino)cyclopentadienenyl ligands. The two diisobutylphophine units are trans to each other with respect to the CoIII metal center. The PF6− anion links the cobaltocenium cations via weak C—H⋯F hydrogen bonds into a chain running along the b axis. The chains are further linked by C—H⋯F hydrogen bonds, forming a layer extending parallel to the (10) plane.
Related literature
For background to cobaltocene derivatives applied as catalysts, see: Mathews et al. (2000). For the structures of closely related compounds, see: Brasse et al. (2000
); Hou et al. (2007
).
Experimental
Crystal data
|
Refinement
|
|
Data collection: SMART (Bruker, 2001); cell SAINT (Bruker, 2001
); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008
); program(s) used to refine structure: SHELXS97 (Sheldrick, 2008
); molecular graphics: SHELXTL (Sheldrick, 2008
); software used to prepare material for publication: SHELXTL.
Supporting information
10.1107/S1600536808017194/is2295sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536808017194/is2295Isup2.hkl
The title compound was obtained by
of 1,1'-bis(di-isobutylphosphino)cobaltocenium chloride with ammonium hexaflurophosphate. Crystals appropriate for data collection were obtained by slow diffusion of hexane into a solution of the title compound in dichloromethane at 293 K.All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with C—H = 0.96–0.98 Å, and with Uiso(H) = 1.2Ueq(C) or 1.5Ueq(methyl C).
Data collection: SMART (Bruker, 2001); cell
SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXS97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).[Co(C13H22P)2]·PF6 | F(000) = 1304 |
Mr = 622.45 | Dx = 1.340 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3150 reflections |
a = 16.7733 (3) Å | θ = 2.3–19.9° |
b = 10.4660 (2) Å | µ = 0.76 mm−1 |
c = 18.5105 (4) Å | T = 298 K |
β = 108.288 (1)° | Needle, yellow |
V = 3085.38 (10) Å3 | 0.40 × 0.04 × 0.02 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 6733 independent reflections |
Radiation source: fine-focus sealed tube | 3878 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.083 |
ϕ and ω scans | θmax = 27.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2004) | h = −21→21 |
Tmin = 0.750, Tmax = 0.985 | k = −13→13 |
33818 measured reflections | l = −23→22 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.0731P)2] where P = (Fo2 + 2Fc2)/3 |
6733 reflections | (Δ/σ)max = 0.001 |
333 parameters | Δρmax = 0.47 e Å−3 |
0 restraints | Δρmin = −0.34 e Å−3 |
[Co(C13H22P)2]·PF6 | V = 3085.38 (10) Å3 |
Mr = 622.45 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 16.7733 (3) Å | µ = 0.76 mm−1 |
b = 10.4660 (2) Å | T = 298 K |
c = 18.5105 (4) Å | 0.40 × 0.04 × 0.02 mm |
β = 108.288 (1)° |
Bruker SMART CCD area-detector diffractometer | 6733 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2004) | 3878 reflections with I > 2σ(I) |
Tmin = 0.750, Tmax = 0.985 | Rint = 0.083 |
33818 measured reflections |
R[F2 > 2σ(F2)] = 0.056 | 0 restraints |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 0.97 | Δρmax = 0.47 e Å−3 |
6733 reflections | Δρmin = −0.34 e Å−3 |
333 parameters |
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 | ||
Co1 | 0.66580 (3) | 0.34637 (4) | 0.07609 (2) | 0.04054 (16) | |
C1 | 0.6975 (2) | 0.3487 (3) | −0.02171 (18) | 0.0413 (8) | |
C2 | 0.6752 (2) | 0.2221 (3) | −0.00492 (18) | 0.0480 (9) | |
H2 | 0.7119 | 0.1470 | 0.0038 | 0.058* | |
C3 | 0.5916 (2) | 0.2239 (4) | −0.0027 (2) | 0.0560 (10) | |
H3 | 0.5608 | 0.1507 | 0.0081 | 0.067* | |
C4 | 0.5606 (2) | 0.3499 (4) | −0.01797 (19) | 0.0542 (10) | |
H4 | 0.5047 | 0.3794 | −0.0193 | 0.065* | |
C5 | 0.6254 (2) | 0.4270 (3) | −0.02941 (18) | 0.0468 (9) | |
H5 | 0.6215 | 0.5189 | −0.0402 | 0.056* | |
C6 | 0.7928 (2) | 0.5658 (3) | −0.0360 (2) | 0.0558 (10) | |
H6A | 0.7526 | 0.5870 | −0.0849 | 0.067* | |
H6B | 0.7717 | 0.5993 | 0.0033 | 0.067* | |
C7 | 0.8757 (3) | 0.6294 (4) | −0.0295 (3) | 0.0740 (13) | |
H7 | 0.8998 | 0.5880 | −0.0655 | 0.089* | |
C8 | 0.9371 (3) | 0.6159 (6) | 0.0495 (3) | 0.126 (2) | |
H8A | 0.9162 | 0.6608 | 0.0850 | 0.189* | |
H8B | 0.9904 | 0.6511 | 0.0507 | 0.189* | |
H8C | 0.9439 | 0.5271 | 0.0630 | 0.189* | |
C9 | 0.8631 (3) | 0.7712 (4) | −0.0501 (3) | 0.1105 (19) | |
H9A | 0.8379 | 0.8127 | −0.0164 | 0.166* | |
H9B | 0.8270 | 0.7798 | −0.1016 | 0.166* | |
H9C | 0.9164 | 0.8099 | −0.0451 | 0.166* | |
C10 | 0.7851 (2) | 0.3465 (4) | −0.1272 (2) | 0.0562 (10) | |
H10A | 0.7344 | 0.3882 | −0.1586 | 0.067* | |
H10B | 0.8316 | 0.3803 | −0.1419 | 0.067* | |
C11 | 0.7776 (3) | 0.2041 (4) | −0.1449 (2) | 0.0694 (12) | |
H11 | 0.7300 | 0.1710 | −0.1306 | 0.083* | |
C12 | 0.7589 (3) | 0.1826 (5) | −0.2301 (3) | 0.1059 (18) | |
H12A | 0.8042 | 0.2160 | −0.2458 | 0.159* | |
H12B | 0.7077 | 0.2256 | −0.2573 | 0.159* | |
H12C | 0.7530 | 0.0928 | −0.2409 | 0.159* | |
C13 | 0.8552 (4) | 0.1312 (4) | −0.1000 (3) | 0.1079 (19) | |
H13A | 0.8506 | 0.0440 | −0.1170 | 0.162* | |
H13B | 0.8603 | 0.1337 | −0.0469 | 0.162* | |
H13C | 0.9039 | 0.1695 | −0.1077 | 0.162* | |
C14 | 0.6338 (2) | 0.3542 (3) | 0.17449 (18) | 0.0406 (8) | |
C15 | 0.7006 (2) | 0.2654 (3) | 0.18142 (18) | 0.0470 (9) | |
H15 | 0.6989 | 0.1739 | 0.1921 | 0.056* | |
C16 | 0.7687 (2) | 0.3305 (4) | 0.16930 (19) | 0.0576 (10) | |
H16 | 0.8224 | 0.2923 | 0.1706 | 0.069* | |
C17 | 0.7466 (2) | 0.4595 (4) | 0.15524 (19) | 0.0574 (10) | |
H17 | 0.7821 | 0.5269 | 0.1450 | 0.069* | |
C18 | 0.6640 (2) | 0.4751 (3) | 0.15777 (18) | 0.0493 (9) | |
H18 | 0.6323 | 0.5554 | 0.1492 | 0.059* | |
C19 | 0.5497 (2) | 0.3896 (3) | 0.28119 (19) | 0.0528 (9) | |
H19A | 0.5086 | 0.3520 | 0.3018 | 0.063* | |
H19B | 0.6046 | 0.3598 | 0.3120 | 0.063* | |
C20 | 0.5469 (3) | 0.5333 (4) | 0.2898 (2) | 0.0699 (12) | |
H20 | 0.5877 | 0.5708 | 0.2680 | 0.084* | |
C21 | 0.4615 (4) | 0.5887 (5) | 0.2477 (3) | 0.114 (2) | |
H21A | 0.4208 | 0.5578 | 0.2702 | 0.171* | |
H21B | 0.4455 | 0.5632 | 0.1953 | 0.171* | |
H21C | 0.4640 | 0.6803 | 0.2510 | 0.171* | |
C22 | 0.5730 (3) | 0.5705 (5) | 0.3741 (2) | 0.0917 (15) | |
H22A | 0.5717 | 0.6618 | 0.3786 | 0.138* | |
H22B | 0.6288 | 0.5401 | 0.3993 | 0.138* | |
H22C | 0.5348 | 0.5329 | 0.3973 | 0.138* | |
C23 | 0.5366 (2) | 0.1557 (3) | 0.2033 (2) | 0.0605 (10) | |
H23A | 0.5477 | 0.1120 | 0.1612 | 0.073* | |
H23B | 0.5842 | 0.1405 | 0.2484 | 0.073* | |
C24 | 0.4590 (3) | 0.0970 (4) | 0.2154 (3) | 0.0708 (12) | |
H24 | 0.4482 | 0.1431 | 0.2575 | 0.085* | |
C25 | 0.3822 (3) | 0.1080 (5) | 0.1483 (3) | 0.115 (2) | |
H25A | 0.3907 | 0.0632 | 0.1060 | 0.172* | |
H25B | 0.3711 | 0.1964 | 0.1352 | 0.172* | |
H25C | 0.3354 | 0.0714 | 0.1602 | 0.172* | |
C26 | 0.4769 (3) | −0.0421 (4) | 0.2402 (4) | 0.113 (2) | |
H26A | 0.4304 | −0.0761 | 0.2538 | 0.169* | |
H26B | 0.5269 | −0.0464 | 0.2832 | 0.169* | |
H26C | 0.4846 | −0.0910 | 0.1990 | 0.169* | |
F1 | 0.63466 (15) | 0.7385 (2) | 0.03501 (14) | 0.0871 (8) | |
F2 | 0.75008 (15) | 0.7617 (2) | 0.13489 (16) | 0.0953 (9) | |
F3 | 0.71730 (17) | 0.9112 (3) | 0.04222 (16) | 0.0973 (8) | |
F4 | 0.70793 (18) | 0.9559 (2) | 0.15705 (15) | 0.1059 (10) | |
F5 | 0.59126 (16) | 0.9334 (2) | 0.05722 (17) | 0.1051 (9) | |
F6 | 0.62383 (18) | 0.7849 (3) | 0.14848 (15) | 0.0981 (8) | |
P1 | 0.80124 (6) | 0.39039 (9) | −0.02673 (5) | 0.0469 (3) | |
P2 | 0.52962 (6) | 0.32919 (9) | 0.18315 (5) | 0.0476 (3) | |
P3 | 0.67083 (6) | 0.84835 (9) | 0.09545 (6) | 0.0561 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0484 (3) | 0.0352 (3) | 0.0388 (3) | −0.0031 (2) | 0.0149 (2) | −0.0013 (2) |
C1 | 0.0513 (19) | 0.0361 (19) | 0.0372 (17) | −0.0008 (16) | 0.0150 (15) | −0.0037 (15) |
C2 | 0.069 (2) | 0.033 (2) | 0.044 (2) | −0.0023 (17) | 0.0203 (17) | −0.0092 (16) |
C3 | 0.066 (2) | 0.052 (3) | 0.052 (2) | −0.0226 (19) | 0.0213 (19) | −0.0142 (19) |
C4 | 0.048 (2) | 0.063 (3) | 0.045 (2) | −0.0019 (19) | 0.0064 (16) | −0.0064 (19) |
C5 | 0.053 (2) | 0.044 (2) | 0.0401 (19) | 0.0021 (17) | 0.0109 (16) | 0.0053 (16) |
C6 | 0.061 (2) | 0.043 (2) | 0.067 (2) | −0.0035 (18) | 0.0257 (19) | 0.0008 (18) |
C7 | 0.078 (3) | 0.057 (3) | 0.094 (3) | −0.019 (2) | 0.036 (3) | −0.011 (2) |
C8 | 0.089 (4) | 0.107 (4) | 0.150 (5) | −0.031 (3) | −0.008 (4) | −0.014 (4) |
C9 | 0.123 (4) | 0.060 (3) | 0.148 (5) | −0.031 (3) | 0.041 (4) | 0.010 (3) |
C10 | 0.066 (2) | 0.062 (3) | 0.047 (2) | −0.0002 (19) | 0.0268 (18) | 0.0003 (19) |
C11 | 0.083 (3) | 0.068 (3) | 0.072 (3) | −0.021 (2) | 0.046 (2) | −0.022 (2) |
C12 | 0.129 (4) | 0.121 (5) | 0.081 (4) | −0.029 (4) | 0.051 (3) | −0.042 (3) |
C13 | 0.163 (5) | 0.062 (3) | 0.101 (4) | 0.027 (3) | 0.046 (4) | −0.014 (3) |
C14 | 0.055 (2) | 0.0317 (19) | 0.0366 (18) | 0.0033 (15) | 0.0173 (15) | −0.0004 (15) |
C15 | 0.060 (2) | 0.043 (2) | 0.0408 (19) | 0.0072 (17) | 0.0193 (17) | 0.0054 (16) |
C16 | 0.051 (2) | 0.076 (3) | 0.043 (2) | 0.005 (2) | 0.0113 (17) | 0.001 (2) |
C17 | 0.067 (3) | 0.065 (3) | 0.041 (2) | −0.022 (2) | 0.0178 (18) | −0.0124 (19) |
C18 | 0.074 (3) | 0.034 (2) | 0.041 (2) | −0.0064 (17) | 0.0211 (18) | −0.0087 (16) |
C19 | 0.063 (2) | 0.052 (2) | 0.047 (2) | 0.0069 (18) | 0.0228 (18) | 0.0029 (17) |
C20 | 0.094 (3) | 0.054 (3) | 0.072 (3) | −0.013 (2) | 0.041 (2) | −0.013 (2) |
C21 | 0.167 (5) | 0.066 (3) | 0.091 (4) | 0.056 (4) | 0.015 (4) | −0.008 (3) |
C22 | 0.105 (4) | 0.093 (4) | 0.078 (3) | −0.014 (3) | 0.030 (3) | −0.035 (3) |
C23 | 0.075 (3) | 0.040 (2) | 0.074 (3) | −0.0032 (19) | 0.034 (2) | 0.004 (2) |
C24 | 0.077 (3) | 0.052 (3) | 0.087 (3) | −0.014 (2) | 0.030 (2) | 0.004 (2) |
C25 | 0.087 (4) | 0.119 (5) | 0.116 (4) | −0.041 (3) | 0.001 (3) | 0.011 (4) |
C26 | 0.109 (4) | 0.053 (3) | 0.186 (6) | −0.014 (3) | 0.061 (4) | 0.024 (3) |
F1 | 0.0994 (18) | 0.0704 (17) | 0.0828 (17) | −0.0229 (14) | 0.0160 (14) | −0.0294 (14) |
F2 | 0.0789 (16) | 0.0622 (16) | 0.120 (2) | 0.0124 (13) | −0.0038 (15) | 0.0095 (15) |
F3 | 0.105 (2) | 0.089 (2) | 0.103 (2) | −0.0209 (16) | 0.0388 (16) | 0.0105 (16) |
F4 | 0.142 (3) | 0.0577 (16) | 0.096 (2) | −0.0114 (16) | 0.0059 (17) | −0.0290 (15) |
F5 | 0.0843 (18) | 0.0725 (18) | 0.139 (2) | 0.0210 (14) | 0.0074 (17) | 0.0211 (17) |
F6 | 0.128 (2) | 0.0788 (19) | 0.105 (2) | 0.0015 (17) | 0.0616 (18) | 0.0080 (16) |
P1 | 0.0508 (5) | 0.0438 (6) | 0.0477 (5) | −0.0007 (4) | 0.0179 (4) | −0.0006 (4) |
P2 | 0.0546 (5) | 0.0429 (6) | 0.0472 (5) | 0.0024 (4) | 0.0188 (4) | 0.0008 (4) |
P3 | 0.0628 (6) | 0.0361 (6) | 0.0614 (6) | −0.0009 (5) | 0.0081 (5) | −0.0028 (5) |
Co1—C16 | 2.028 (3) | C13—H13B | 0.9600 |
Co1—C2 | 2.028 (3) | C13—H13C | 0.9600 |
Co1—C18 | 2.033 (3) | C14—C15 | 1.430 (4) |
Co1—C17 | 2.034 (3) | C14—C18 | 1.433 (4) |
Co1—C15 | 2.036 (3) | C14—P2 | 1.823 (3) |
Co1—C5 | 2.038 (3) | C15—C16 | 1.407 (5) |
Co1—C1 | 2.041 (3) | C15—H15 | 0.9800 |
Co1—C3 | 2.045 (3) | C16—C17 | 1.403 (5) |
Co1—C4 | 2.053 (3) | C16—H16 | 0.9800 |
Co1—C14 | 2.056 (3) | C17—C18 | 1.410 (5) |
C1—C5 | 1.431 (5) | C17—H17 | 0.9800 |
C1—C2 | 1.437 (4) | C18—H18 | 0.9800 |
C1—P1 | 1.824 (3) | C19—C20 | 1.515 (5) |
C2—C3 | 1.415 (5) | C19—P2 | 1.850 (3) |
C2—H2 | 0.9800 | C19—H19A | 0.9700 |
C3—C4 | 1.413 (5) | C19—H19B | 0.9700 |
C3—H3 | 0.9800 | C20—C21 | 1.515 (6) |
C4—C5 | 1.421 (5) | C20—C22 | 1.532 (5) |
C4—H4 | 0.9800 | C20—H20 | 0.9800 |
C5—H5 | 0.9800 | C21—H21A | 0.9600 |
C6—C7 | 1.513 (5) | C21—H21B | 0.9600 |
C6—P1 | 1.845 (4) | C21—H21C | 0.9600 |
C6—H6A | 0.9700 | C22—H22A | 0.9600 |
C6—H6B | 0.9700 | C22—H22B | 0.9600 |
C7—C8 | 1.508 (6) | C22—H22C | 0.9600 |
C7—C9 | 1.530 (6) | C23—C24 | 1.519 (5) |
C7—H7 | 0.9800 | C23—P2 | 1.850 (4) |
C8—H8A | 0.9600 | C23—H23A | 0.9700 |
C8—H8B | 0.9600 | C23—H23B | 0.9700 |
C8—H8C | 0.9600 | C24—C25 | 1.487 (6) |
C9—H9A | 0.9600 | C24—C26 | 1.527 (6) |
C9—H9B | 0.9600 | C24—H24 | 0.9800 |
C9—H9C | 0.9600 | C25—H25A | 0.9600 |
C10—C11 | 1.523 (5) | C25—H25B | 0.9600 |
C10—P1 | 1.851 (4) | C25—H25C | 0.9600 |
C10—H10A | 0.9700 | C26—H26A | 0.9600 |
C10—H10B | 0.9700 | C26—H26B | 0.9600 |
C11—C13 | 1.512 (6) | C26—H26C | 0.9600 |
C11—C12 | 1.526 (5) | F1—P3 | 1.586 (2) |
C11—H11 | 0.9800 | F2—P3 | 1.585 (2) |
C12—H12A | 0.9600 | F3—P3 | 1.579 (3) |
C12—H12B | 0.9600 | F4—P3 | 1.584 (2) |
C12—H12C | 0.9600 | F5—P3 | 1.576 (2) |
C13—H13A | 0.9600 | F6—P3 | 1.585 (3) |
C16—Co1—C2 | 109.48 (15) | C11—C12—H12A | 109.5 |
C16—Co1—C18 | 68.21 (15) | C11—C12—H12B | 109.5 |
C2—Co1—C18 | 176.26 (14) | H12A—C12—H12B | 109.5 |
C16—Co1—C17 | 40.40 (14) | C11—C12—H12C | 109.5 |
C2—Co1—C17 | 135.80 (16) | H12A—C12—H12C | 109.5 |
C18—Co1—C17 | 40.57 (14) | H12B—C12—H12C | 109.5 |
C16—Co1—C15 | 40.50 (13) | C11—C13—H13A | 109.5 |
C2—Co1—C15 | 112.05 (14) | C11—C13—H13B | 109.5 |
C18—Co1—C15 | 68.31 (14) | H13A—C13—H13B | 109.5 |
C17—Co1—C15 | 68.08 (15) | C11—C13—H13C | 109.5 |
C16—Co1—C5 | 141.94 (15) | H13A—C13—H13C | 109.5 |
C2—Co1—C5 | 68.72 (14) | H13B—C13—H13C | 109.5 |
C18—Co1—C5 | 111.10 (14) | C15—C14—C18 | 105.9 (3) |
C17—Co1—C5 | 113.26 (15) | C15—C14—P2 | 130.1 (3) |
C15—Co1—C5 | 177.38 (13) | C18—C14—P2 | 124.0 (3) |
C16—Co1—C1 | 111.52 (14) | C15—C14—Co1 | 68.81 (18) |
C2—Co1—C1 | 41.36 (12) | C18—C14—Co1 | 68.62 (18) |
C18—Co1—C1 | 136.13 (13) | P2—C14—Co1 | 126.59 (17) |
C17—Co1—C1 | 109.39 (14) | C16—C15—C14 | 108.8 (3) |
C15—Co1—C1 | 141.09 (13) | C16—C15—Co1 | 69.44 (19) |
C5—Co1—C1 | 41.07 (13) | C14—C15—Co1 | 70.28 (18) |
C16—Co1—C3 | 136.09 (16) | C16—C15—H15 | 125.6 |
C2—Co1—C3 | 40.66 (14) | C14—C15—H15 | 125.6 |
C18—Co1—C3 | 143.01 (15) | Co1—C15—H15 | 125.6 |
C17—Co1—C3 | 175.89 (16) | C17—C16—C15 | 108.4 (3) |
C15—Co1—C3 | 110.47 (15) | C17—C16—Co1 | 70.0 (2) |
C5—Co1—C3 | 68.35 (15) | C15—C16—Co1 | 70.07 (19) |
C1—Co1—C3 | 69.14 (13) | C17—C16—H16 | 125.8 |
C16—Co1—C4 | 176.30 (16) | C15—C16—H16 | 125.8 |
C2—Co1—C4 | 68.30 (14) | Co1—C16—H16 | 125.8 |
C18—Co1—C4 | 114.16 (15) | C16—C17—C18 | 108.1 (3) |
C17—Co1—C4 | 143.21 (16) | C16—C17—Co1 | 69.6 (2) |
C15—Co1—C4 | 136.99 (15) | C18—C17—Co1 | 69.65 (19) |
C5—Co1—C4 | 40.65 (13) | C16—C17—H17 | 126.0 |
C1—Co1—C4 | 68.97 (14) | C18—C17—H17 | 126.0 |
C3—Co1—C4 | 40.35 (14) | Co1—C17—H17 | 126.0 |
C16—Co1—C14 | 68.80 (14) | C17—C18—C14 | 108.8 (3) |
C2—Co1—C14 | 141.54 (13) | C17—C18—Co1 | 69.8 (2) |
C18—Co1—C14 | 41.02 (12) | C14—C18—Co1 | 70.36 (18) |
C17—Co1—C14 | 68.82 (14) | C17—C18—H18 | 125.6 |
C15—Co1—C14 | 40.91 (12) | C14—C18—H18 | 125.6 |
C5—Co1—C14 | 137.02 (13) | Co1—C18—H18 | 125.6 |
C1—Co1—C14 | 177.04 (13) | C20—C19—P2 | 116.2 (3) |
C3—Co1—C14 | 112.82 (14) | C20—C19—H19A | 108.2 |
C4—Co1—C14 | 110.91 (14) | P2—C19—H19A | 108.2 |
C5—C1—C2 | 106.3 (3) | C20—C19—H19B | 108.2 |
C5—C1—P1 | 130.4 (3) | P2—C19—H19B | 108.2 |
C2—C1—P1 | 123.3 (3) | H19A—C19—H19B | 107.4 |
C5—C1—Co1 | 69.38 (19) | C19—C20—C21 | 112.4 (4) |
C2—C1—Co1 | 68.86 (18) | C19—C20—C22 | 110.6 (4) |
P1—C1—Co1 | 124.48 (16) | C21—C20—C22 | 110.4 (4) |
C3—C2—C1 | 108.7 (3) | C19—C20—H20 | 107.8 |
C3—C2—Co1 | 70.3 (2) | C21—C20—H20 | 107.8 |
C1—C2—Co1 | 69.78 (18) | C22—C20—H20 | 107.8 |
C3—C2—H2 | 125.6 | C20—C21—H21A | 109.5 |
C1—C2—H2 | 125.6 | C20—C21—H21B | 109.5 |
Co1—C2—H2 | 125.6 | H21A—C21—H21B | 109.5 |
C4—C3—C2 | 108.2 (3) | C20—C21—H21C | 109.5 |
C4—C3—Co1 | 70.16 (19) | H21A—C21—H21C | 109.5 |
C2—C3—Co1 | 69.06 (19) | H21B—C21—H21C | 109.5 |
C4—C3—H3 | 125.9 | C20—C22—H22A | 109.5 |
C2—C3—H3 | 125.9 | C20—C22—H22B | 109.5 |
Co1—C3—H3 | 125.9 | H22A—C22—H22B | 109.5 |
C3—C4—C5 | 108.0 (3) | C20—C22—H22C | 109.5 |
C3—C4—Co1 | 69.49 (19) | H22A—C22—H22C | 109.5 |
C5—C4—Co1 | 69.10 (18) | H22B—C22—H22C | 109.5 |
C3—C4—H4 | 126.0 | C24—C23—P2 | 115.0 (3) |
C5—C4—H4 | 126.0 | C24—C23—H23A | 108.5 |
Co1—C4—H4 | 126.0 | P2—C23—H23A | 108.5 |
C4—C5—C1 | 108.7 (3) | C24—C23—H23B | 108.5 |
C4—C5—Co1 | 70.25 (19) | P2—C23—H23B | 108.5 |
C1—C5—Co1 | 69.55 (18) | H23A—C23—H23B | 107.5 |
C4—C5—H5 | 125.6 | C25—C24—C23 | 113.7 (4) |
C1—C5—H5 | 125.6 | C25—C24—C26 | 111.2 (4) |
Co1—C5—H5 | 125.6 | C23—C24—C26 | 109.4 (4) |
C7—C6—P1 | 112.9 (3) | C25—C24—H24 | 107.4 |
C7—C6—H6A | 109.0 | C23—C24—H24 | 107.4 |
P1—C6—H6A | 109.0 | C26—C24—H24 | 107.4 |
C7—C6—H6B | 109.0 | C24—C25—H25A | 109.5 |
P1—C6—H6B | 109.0 | C24—C25—H25B | 109.5 |
H6A—C6—H6B | 107.8 | H25A—C25—H25B | 109.5 |
C8—C7—C6 | 111.5 (4) | C24—C25—H25C | 109.5 |
C8—C7—C9 | 109.4 (4) | H25A—C25—H25C | 109.5 |
C6—C7—C9 | 110.8 (4) | H25B—C25—H25C | 109.5 |
C8—C7—H7 | 108.4 | C24—C26—H26A | 109.5 |
C6—C7—H7 | 108.4 | C24—C26—H26B | 109.5 |
C9—C7—H7 | 108.4 | H26A—C26—H26B | 109.5 |
C7—C8—H8A | 109.5 | C24—C26—H26C | 109.5 |
C7—C8—H8B | 109.5 | H26A—C26—H26C | 109.5 |
H8A—C8—H8B | 109.5 | H26B—C26—H26C | 109.5 |
C7—C8—H8C | 109.5 | C1—P1—C6 | 101.32 (16) |
H8A—C8—H8C | 109.5 | C1—P1—C10 | 98.64 (16) |
H8B—C8—H8C | 109.5 | C6—P1—C10 | 99.83 (17) |
C7—C9—H9A | 109.5 | C14—P2—C23 | 99.00 (16) |
C7—C9—H9B | 109.5 | C14—P2—C19 | 98.79 (16) |
H9A—C9—H9B | 109.5 | C23—P2—C19 | 99.08 (18) |
C7—C9—H9C | 109.5 | F5—P3—F3 | 89.92 (16) |
H9A—C9—H9C | 109.5 | F5—P3—F4 | 90.45 (15) |
H9B—C9—H9C | 109.5 | F3—P3—F4 | 89.63 (15) |
C11—C10—P1 | 115.8 (3) | F5—P3—F6 | 89.95 (16) |
C11—C10—H10A | 108.3 | F3—P3—F6 | 179.69 (17) |
P1—C10—H10A | 108.3 | F4—P3—F6 | 90.65 (16) |
C11—C10—H10B | 108.3 | F5—P3—F2 | 178.99 (18) |
P1—C10—H10B | 108.3 | F3—P3—F2 | 91.09 (16) |
H10A—C10—H10B | 107.4 | F4—P3—F2 | 89.53 (14) |
C13—C11—C10 | 112.2 (4) | F6—P3—F2 | 89.04 (16) |
C13—C11—C12 | 110.9 (4) | F5—P3—F1 | 90.58 (15) |
C10—C11—C12 | 110.1 (4) | F3—P3—F1 | 90.94 (15) |
C13—C11—H11 | 107.8 | F4—P3—F1 | 178.83 (16) |
C10—C11—H11 | 107.8 | F6—P3—F1 | 88.78 (14) |
C12—C11—H11 | 107.8 | F2—P3—F1 | 89.44 (14) |
C16—Co1—C1—C5 | −146.7 (2) | C15—Co1—C14—C18 | 117.8 (3) |
C2—Co1—C1—C5 | 117.9 (3) | C5—Co1—C14—C18 | −64.6 (3) |
C18—Co1—C1—C5 | −66.2 (3) | C3—Co1—C14—C18 | −146.8 (2) |
C17—Co1—C1—C5 | −103.5 (2) | C4—Co1—C14—C18 | −103.2 (2) |
C15—Co1—C1—C5 | 177.7 (2) | C16—Co1—C14—P2 | −162.0 (3) |
C3—Co1—C1—C5 | 80.6 (2) | C2—Co1—C14—P2 | −67.1 (3) |
C4—Co1—C1—C5 | 37.2 (2) | C18—Co1—C14—P2 | 117.2 (3) |
C16—Co1—C1—C2 | 95.4 (2) | C17—Co1—C14—P2 | 154.5 (3) |
C18—Co1—C1—C2 | 175.9 (2) | C15—Co1—C14—P2 | −125.0 (3) |
C17—Co1—C1—C2 | 138.6 (2) | C5—Co1—C14—P2 | 52.6 (3) |
C15—Co1—C1—C2 | 59.8 (3) | C3—Co1—C14—P2 | −29.6 (3) |
C5—Co1—C1—C2 | −117.9 (3) | C4—Co1—C14—P2 | 14.0 (2) |
C3—Co1—C1—C2 | −37.3 (2) | C18—C14—C15—C16 | 0.0 (4) |
C4—Co1—C1—C2 | −80.6 (2) | P2—C14—C15—C16 | 179.5 (2) |
C16—Co1—C1—P1 | −21.2 (3) | Co1—C14—C15—C16 | 58.9 (2) |
C2—Co1—C1—P1 | −116.6 (3) | C18—C14—C15—Co1 | −58.9 (2) |
C18—Co1—C1—P1 | 59.3 (3) | P2—C14—C15—Co1 | 120.6 (3) |
C17—Co1—C1—P1 | 22.0 (3) | C2—Co1—C15—C16 | 94.6 (2) |
C15—Co1—C1—P1 | −56.8 (3) | C18—Co1—C15—C16 | −81.4 (2) |
C5—Co1—C1—P1 | 125.5 (3) | C17—Co1—C15—C16 | −37.5 (2) |
C3—Co1—C1—P1 | −153.9 (3) | C1—Co1—C15—C16 | 56.5 (3) |
C4—Co1—C1—P1 | 162.8 (2) | C3—Co1—C15—C16 | 138.3 (2) |
C5—C1—C2—C3 | 0.2 (4) | C4—Co1—C15—C16 | 175.9 (2) |
P1—C1—C2—C3 | 177.9 (2) | C14—Co1—C15—C16 | −120.1 (3) |
Co1—C1—C2—C3 | 59.7 (2) | C16—Co1—C15—C14 | 120.1 (3) |
C5—C1—C2—Co1 | −59.6 (2) | C2—Co1—C15—C14 | −145.4 (2) |
P1—C1—C2—Co1 | 118.2 (2) | C18—Co1—C15—C14 | 38.66 (19) |
C16—Co1—C2—C3 | 139.5 (2) | C17—Co1—C15—C14 | 82.5 (2) |
C17—Co1—C2—C3 | 176.9 (2) | C1—Co1—C15—C14 | 176.6 (2) |
C15—Co1—C2—C3 | 96.2 (2) | C3—Co1—C15—C14 | −101.6 (2) |
C5—Co1—C2—C3 | −81.1 (2) | C4—Co1—C15—C14 | −64.0 (3) |
C1—Co1—C2—C3 | −119.7 (3) | C14—C15—C16—C17 | 0.4 (4) |
C4—Co1—C2—C3 | −37.3 (2) | Co1—C15—C16—C17 | 59.8 (2) |
C14—Co1—C2—C3 | 59.4 (3) | C14—C15—C16—Co1 | −59.4 (2) |
C16—Co1—C2—C1 | −100.8 (2) | C2—Co1—C16—C17 | 139.3 (2) |
C17—Co1—C2—C1 | −63.4 (3) | C18—Co1—C16—C17 | −37.6 (2) |
C15—Co1—C2—C1 | −144.14 (19) | C15—Co1—C16—C17 | −119.3 (3) |
C5—Co1—C2—C1 | 38.55 (19) | C5—Co1—C16—C17 | 59.2 (3) |
C3—Co1—C2—C1 | 119.7 (3) | C1—Co1—C16—C17 | 95.0 (2) |
C4—Co1—C2—C1 | 82.4 (2) | C3—Co1—C16—C17 | 176.8 (2) |
C14—Co1—C2—C1 | 179.09 (19) | C14—Co1—C16—C17 | −81.8 (2) |
C1—C2—C3—C4 | 0.0 (4) | C2—Co1—C16—C15 | −101.5 (2) |
Co1—C2—C3—C4 | 59.4 (2) | C18—Co1—C16—C15 | 81.7 (2) |
C1—C2—C3—Co1 | −59.4 (2) | C17—Co1—C16—C15 | 119.3 (3) |
C16—Co1—C3—C4 | 178.5 (2) | C5—Co1—C16—C15 | 178.5 (2) |
C2—Co1—C3—C4 | −119.6 (3) | C1—Co1—C16—C15 | −145.7 (2) |
C18—Co1—C3—C4 | 59.2 (3) | C3—Co1—C16—C15 | −63.9 (3) |
C15—Co1—C3—C4 | 140.0 (2) | C14—Co1—C16—C15 | 37.4 (2) |
C5—Co1—C3—C4 | −37.5 (2) | C15—C16—C17—C18 | −0.6 (4) |
C1—Co1—C3—C4 | −81.7 (2) | Co1—C16—C17—C18 | 59.2 (2) |
C14—Co1—C3—C4 | 95.9 (2) | C15—C16—C17—Co1 | −59.8 (2) |
C16—Co1—C3—C2 | −61.9 (3) | C2—Co1—C17—C16 | −62.0 (3) |
C18—Co1—C3—C2 | 178.8 (2) | C18—Co1—C17—C16 | 119.4 (3) |
C15—Co1—C3—C2 | −100.4 (2) | C15—Co1—C17—C16 | 37.6 (2) |
C5—Co1—C3—C2 | 82.1 (2) | C5—Co1—C17—C16 | −144.8 (2) |
C1—Co1—C3—C2 | 37.9 (2) | C1—Co1—C17—C16 | −100.7 (2) |
C4—Co1—C3—C2 | 119.6 (3) | C4—Co1—C17—C16 | 178.7 (2) |
C14—Co1—C3—C2 | −144.5 (2) | C14—Co1—C17—C16 | 81.8 (2) |
C2—C3—C4—C5 | −0.2 (4) | C16—Co1—C17—C18 | −119.4 (3) |
Co1—C3—C4—C5 | 58.5 (2) | C2—Co1—C17—C18 | 178.6 (2) |
C2—C3—C4—Co1 | −58.7 (2) | C15—Co1—C17—C18 | −81.8 (2) |
C2—Co1—C4—C3 | 37.6 (2) | C5—Co1—C17—C18 | 95.8 (2) |
C18—Co1—C4—C3 | −145.5 (2) | C1—Co1—C17—C18 | 139.8 (2) |
C17—Co1—C4—C3 | 176.7 (2) | C4—Co1—C17—C18 | 59.3 (3) |
C15—Co1—C4—C3 | −62.0 (3) | C14—Co1—C17—C18 | −37.7 (2) |
C5—Co1—C4—C3 | 119.7 (3) | C16—C17—C18—C14 | 0.6 (4) |
C1—Co1—C4—C3 | 82.1 (2) | Co1—C17—C18—C14 | 59.7 (2) |
C14—Co1—C4—C3 | −101.0 (2) | C16—C17—C18—Co1 | −59.1 (2) |
C2—Co1—C4—C5 | −82.2 (2) | C15—C14—C18—C17 | −0.4 (4) |
C18—Co1—C4—C5 | 94.8 (2) | P2—C14—C18—C17 | −179.9 (2) |
C17—Co1—C4—C5 | 57.0 (3) | Co1—C14—C18—C17 | −59.4 (2) |
C15—Co1—C4—C5 | 178.3 (2) | C15—C14—C18—Co1 | 59.0 (2) |
C1—Co1—C4—C5 | −37.6 (2) | P2—C14—C18—Co1 | −120.5 (2) |
C3—Co1—C4—C5 | −119.7 (3) | C16—Co1—C18—C17 | 37.4 (2) |
C14—Co1—C4—C5 | 139.2 (2) | C15—Co1—C18—C17 | 81.2 (2) |
C3—C4—C5—C1 | 0.3 (4) | C5—Co1—C18—C17 | −101.6 (2) |
Co1—C4—C5—C1 | 59.1 (2) | C1—Co1—C18—C17 | −61.4 (3) |
C3—C4—C5—Co1 | −58.8 (2) | C3—Co1—C18—C17 | 176.8 (3) |
C2—C1—C5—C4 | −0.3 (4) | C4—Co1—C18—C17 | −145.6 (2) |
P1—C1—C5—C4 | −177.8 (2) | C14—Co1—C18—C17 | 119.7 (3) |
Co1—C1—C5—C4 | −59.5 (2) | C16—Co1—C18—C14 | −82.3 (2) |
C2—C1—C5—Co1 | 59.2 (2) | C17—Co1—C18—C14 | −119.7 (3) |
P1—C1—C5—Co1 | −118.3 (3) | C15—Co1—C18—C14 | −38.56 (19) |
C16—Co1—C5—C4 | 175.8 (2) | C5—Co1—C18—C14 | 138.70 (19) |
C2—Co1—C5—C4 | 81.1 (2) | C1—Co1—C18—C14 | 178.82 (18) |
C18—Co1—C5—C4 | −103.0 (2) | C3—Co1—C18—C14 | 57.0 (3) |
C17—Co1—C5—C4 | −146.9 (2) | C4—Co1—C18—C14 | 94.6 (2) |
C1—Co1—C5—C4 | 119.9 (3) | P2—C19—C20—C21 | 61.7 (5) |
C3—Co1—C5—C4 | 37.2 (2) | P2—C19—C20—C22 | −174.4 (3) |
C14—Co1—C5—C4 | −63.5 (3) | P2—C23—C24—C25 | 61.3 (5) |
C16—Co1—C5—C1 | 56.0 (3) | P2—C23—C24—C26 | −173.6 (3) |
C2—Co1—C5—C1 | −38.82 (19) | C5—C1—P1—C6 | 4.9 (3) |
C18—Co1—C5—C1 | 137.2 (2) | C2—C1—P1—C6 | −172.2 (3) |
C17—Co1—C5—C1 | 93.2 (2) | Co1—C1—P1—C6 | −86.4 (2) |
C3—Co1—C5—C1 | −82.7 (2) | C5—C1—P1—C10 | −97.0 (3) |
C4—Co1—C5—C1 | −119.9 (3) | C2—C1—P1—C10 | 85.8 (3) |
C14—Co1—C5—C1 | 176.62 (19) | Co1—C1—P1—C10 | 171.7 (2) |
P1—C6—C7—C8 | −67.0 (5) | C7—C6—P1—C1 | 171.4 (3) |
P1—C6—C7—C9 | 171.0 (3) | C7—C6—P1—C10 | −87.7 (3) |
P1—C10—C11—C13 | −59.7 (5) | C11—C10—P1—C1 | −70.1 (3) |
P1—C10—C11—C12 | 176.3 (3) | C11—C10—P1—C6 | −173.2 (3) |
C16—Co1—C14—C15 | −37.1 (2) | C15—C14—P2—C23 | −0.1 (3) |
C2—Co1—C14—C15 | 57.9 (3) | C18—C14—P2—C23 | 179.4 (3) |
C18—Co1—C14—C15 | −117.8 (3) | Co1—C14—P2—C23 | 92.0 (2) |
C17—Co1—C14—C15 | −80.5 (2) | C15—C14—P2—C19 | 100.6 (3) |
C5—Co1—C14—C15 | 177.6 (2) | C18—C14—P2—C19 | −79.9 (3) |
C3—Co1—C14—C15 | 95.4 (2) | Co1—C14—P2—C19 | −167.2 (2) |
C4—Co1—C14—C15 | 139.0 (2) | C24—C23—P2—C14 | 179.3 (3) |
C16—Co1—C14—C18 | 80.7 (2) | C24—C23—P2—C19 | 78.8 (3) |
C2—Co1—C14—C18 | 175.7 (2) | C20—C19—P2—C14 | 81.0 (3) |
C17—Co1—C14—C18 | 37.3 (2) | C20—C19—P2—C23 | −178.3 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···F5i | 0.98 | 2.44 | 3.237 (5) | 138 |
C15—H15···F4i | 0.98 | 2.39 | 3.278 (4) | 150 |
C17—H17···F2 | 0.98 | 2.51 | 3.188 (5) | 126 |
C18—H18···F6 | 0.98 | 2.41 | 3.305 (4) | 152 |
C19—H19B···F2ii | 0.97 | 2.54 | 3.494 (4) | 167 |
Symmetry codes: (i) x, y−1, z; (ii) −x+3/2, y−1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Co(C13H22P)2]·PF6 |
Mr | 622.45 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 298 |
a, b, c (Å) | 16.7733 (3), 10.4660 (2), 18.5105 (4) |
β (°) | 108.288 (1) |
V (Å3) | 3085.38 (10) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.76 |
Crystal size (mm) | 0.40 × 0.04 × 0.02 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2004) |
Tmin, Tmax | 0.750, 0.985 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 33818, 6733, 3878 |
Rint | 0.083 |
(sin θ/λ)max (Å−1) | 0.639 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.056, 0.147, 0.97 |
No. of reflections | 6733 |
No. of parameters | 333 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.47, −0.34 |
Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···F5i | 0.98 | 2.44 | 3.237 (5) | 138 |
C15—H15···F4i | 0.98 | 2.39 | 3.278 (4) | 150 |
C17—H17···F2 | 0.98 | 2.51 | 3.188 (5) | 126 |
C18—H18···F6 | 0.98 | 2.41 | 3.305 (4) | 152 |
C19—H19B···F2ii | 0.97 | 2.54 | 3.494 (4) | 167 |
Symmetry codes: (i) x, y−1, z; (ii) −x+3/2, y−1/2, −z+1/2. |
Acknowledgements
The authors acknowledge financial support from the National Natural Science Foundation of China (grant No. 20572029), New Century Excellent Talents in Universities (NCET-04–0743), the Cultivation Fund of the Key Scientific and Technical Innovation Project, Ministry of Education of China (grant No. 705039).
References
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Cobaltocene derivatives have been applied as catalysts in cross-coupling reactions (Mathews et al., 2000). As part of our investigations of new catalysts, we have focused our attention on cobaltocenium compounds. Some complexes, such as 1,1'-bis(diphenylphosphino)cobaltocenium tetrafluoridoborate, have been obtained and reported (Hou et al., 2007). Herein, we report the structure of the title compound, (I) (Fig. 1). The molecular structure of the title complex consists of the [(η5-(i-C4H9)2PC5H4)2Co]+ cation and the PF6- anion, which is very similar to the compounds 1,1'-bis(diphenylphosphino)cobaltocenium tetrafluoridoborate (Hou et al., 2007) and 1,1'-bis(diphenylphosphino)cobaltocenium hexafluorophosphate with different substituents (Brasse et al., 2000). The two (i-C4H9)2P substituents are trans to each other with respect to the CoIII metal center, and the two substituted Cp rings staggered and are essentially parallel with a dihedral angle of 1.8 (2)°. The Co1···Cg1 and Co1···Cg2 distances are 1.6429 (15) and 1.6430 (3) Å, respectively, and the Cg1···Co1···Cg2 angle is 179.13 (8)° (Cg1 and Cg2 are the centroids of the two cyclopentadienyl) The hydrogen bonds of C—H···F play a key role of the stabilization of crystal structure of the title compound. As shown in Fig. 2, there are extensive nonclassical hydrogen bonds formed by C—H···F (Table 2). There are not only intramolecular but also intermolecular hydrogen bonds between the cation and anion, thus, two-dimensional layers extending parallel to the (101) plane were formed.