Hepta­carbonyl-κ3C,2κ4C-{μ-di­cyclo­hexyl­[1(η5)-cyclo­penta­dienyl]phosphine-2κP}molybdenumrhenium(Mo–Re)

Flörke, U.

doi:10.1107/S1600536801014684

Heptacarbonyl-κ³C,2κ⁴C-{μ-dicyclohexyl[1(η⁵)-cyclopentadienyl]phosphine-2κP}molybdenumrhenium(Mo–Re)

The title compound, (CO)₄ReMo(CO)₃{η⁵–C₅H₄P(C₆H₁₁)₂} or [MoRe(C₁₇H₂₆P)(CO)₇], displays one of the few known unbridged Re—Mo single bonds, with a length of 3.1307 (8) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801014684/cv6055sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536801014684/cv6055Isup2.hkl Contains datablock I

CCDC reference: 175322

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.043
wR factor = 0.090
Data-to-parameter ratio = 20.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_711  Alert C BOND    Unknown or Inconsistent Label ........       X
                           MO1    X

PLAT_712  Alert C ANGLE   Unknown or Inconsistent Label ........       X
                           RE1    MO1    X

PLAT_731  Alert C Bond    Calc    1.420(7), Rep    1.419(3) ....       2.33 s.u-Ratio
                     C31  -C32     1.555   1.555

PLAT_731  Alert C Bond    Calc    1.419(7), Rep    1.419(3) ....       2.33 s.u-Ratio
                     C33  -C34     1.555   1.555

PLAT_731  Alert C Bond    Calc    1.420(7), Rep    1.419(3) ....       2.33 s.u-Ratio
                     C34  -C35     1.555   1.555

PLAT_732  Alert C Angle   Calc   35.13(17), Rep    35.11(8) ....       2.12 s.u-Ratio
                     C32  -MO1  -C31     1.555   1.555   1.555

PLAT_742  Alert C Angle   Calc    108.1(4), Rep      108.00 ....    Missing s.u.
                     C32  -C31  -C35     1.555   1.555   1.555

PLAT_742  Alert C Angle   Calc    107.9(4), Rep      108.00 ....    Missing s.u.
                     C33  -C32  -C31     1.555   1.555   1.555

PLAT_742  Alert C Angle   Calc    108.1(4), Rep      108.00 ....    Missing s.u.
                     C34  -C33  -C32     1.555   1.555   1.555

PLAT_742  Alert C Angle   Calc    108.0(4), Rep      108.00 ....    Missing s.u.
                     C33  -C34  -C35     1.555   1.555   1.555

PLAT_742  Alert C Angle   Calc    107.9(4), Rep      108.00 ....    Missing s.u.
                     C34  -C35  -C31     1.555   1.555   1.555

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      0.597
          Tmax scaled      0.594 Tmin scaled      0.180


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 11 Alert Level C = Please check

Comment top

To date, only two crystal structure determinations on heterobimetallic η⁵-C₅H₄—P bridged complexes have been reported. These are the manganese–molybdenum compounds (CO)₄MnMo(CO)₃(η⁵-C₅H₄PPh₂) (Casey et al., 1982) and (CO)₄MnMo(CO)₂(PPh₂Et)(η⁵-C₅H₄PPh₂) (Doyle et al., 1992). The related rhenium–molybdenum title complex, (I), represents one of the rare examples of an unsupported Re—Mo single bond. It has a length of 3.1307 (8) Å, which may be compared to that of 3.111 (2) Å in (CO)₅ReMo(CO)₄CPh (Fischer et al., 1976) and 3.172 (1) or 3.188 (1) Å in (CO)₄LReMo(CO)₃Cp, with L = CO or L = CN^tBu, respectively (Ingham et al., 1992). According to a search of a recent release of the Cambridge Structural Database (Allen & Kennard, 1993), most ligand-bridged Re—Mo bonds cover the range from 2.842 to 3.106 Å, with the exception of three µ-H/µ-P bridged complexes, with Re—Mo single-bond lengths in the range 3.136–3.199 Å, that are even longer than the unbridged ones. The overall geometry of the title complex resembles that of the related Mn–Mo complexes mentioned above. The Mo—Re—P—X torsion angle is 8.8 (1)° (absolute value, X = Cp ring centroid) and the dihedral angle between the Cp ring plane and the MoRePX plane is 91.2 (2)°. Other relevant parameters are Re—P 2.4479 (17), Mo—X 2.049 (5) Å, Mo—Re—P 75.09 (4), Re—P—C31 101.10 (16) Re—Mo—X 112.2 (1) and P—X—Mo 74.7 (2)°.

Experimental top

The educts Re₂(CO)₁₀ (0.5 mmol), (MoCp(CO)₃)₂ (0.5 mmol) and HPCy₂ (1 mmol) were dissolved in 2 ml xylene and reacted at 460 K for 12 h in a glass tube. Products were separated by thick-layer chromatography with CH₂Cl₂/hexane (1:2) as eluant. The title compound was isolated in 18% yield and recrystallized from CH₂Cl₂ solution (Lothert, 1994).

Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top

Fig 1. The molecular structure of the title compound with H atoms

omitted. Displacement ellipsoids are drawn at the 50% probability level.

Heptacarbonyl-κ³C,2κ⁴C-{µ-dicyclohexyl[(η⁵)-cyclopentadienyl]- phosphine-2κP}molybdenumrhenium(Mo—Re) top

Crystal data top

[MoRe(C₁₇H₂₆P)(CO)₇]	F(000) = 1432
M_r = 739.56	D_x = 1.881 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.173 (2) Å	Cell parameters from 32 reflections
b = 11.146 (2) Å	θ = 7.3–18.6°
c = 16.571 (3) Å	µ = 5.21 mm⁻¹
β = 93.82 (1)°	T = 293 K
V = 2611.9 (8) Å³	Prism, orange
Z = 4	0.46 × 0.29 × 0.10 mm

Data collection top

Bruker P4 diffractometer	3964 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.031
Graphite monochromator	θ_max = 27.6°, θ_min = 2.3°
ω scans	h = −18→18
Absorption correction: ψ scan (North et al., 1968)	k = 0→14
T_min = 0.301, T_max = 0.994	l = 0→21
6247 measured reflections	3 standard reflections every 397 reflections
6042 independent reflections	intensity decay: <1%

Refinement top

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.090	H-atom parameters constrained
S = 0.96	w = 1/[σ²(F_o²) + (0.0393P)²] where P = (F_o² + 2F_c²)/3
6042 reflections	(Δ/σ)_max = 0.002
299 parameters	Δρ_max = 0.71 e Å⁻³
0 restraints	Δρ_min = −0.74 e Å⁻³

Crystal data top

[MoRe(C₁₇H₂₆P)(CO)₇]	V = 2611.9 (8) Å³
M_r = 739.56	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 14.173 (2) Å	µ = 5.21 mm⁻¹
b = 11.146 (2) Å	T = 293 K
c = 16.571 (3) Å	0.46 × 0.29 × 0.10 mm
β = 93.82 (1)°

Data collection top

Bruker P4 diffractometer	3964 reflections with I > 2σ(I)
Absorption correction: ψ scan (North et al., 1968)	R_int = 0.031
T_min = 0.301, T_max = 0.994	3 standard reflections every 397 reflections
6247 measured reflections	intensity decay: <1%
6042 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.043	0 restraints
wR(F²) = 0.090	H-atom parameters constrained
S = 0.96	Δρ_max = 0.71 e Å⁻³
6042 reflections	Δρ_min = −0.74 e Å⁻³
299 parameters

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

	x	y	z	U_iso*/U_eq
Re1	0.277611 (18)	0.13567 (2)	0.947206 (17)	0.03889 (9)
Mo1	0.09033 (4)	0.15196 (5)	0.83639 (3)	0.03568 (14)
P1	0.19661 (12)	0.31388 (15)	0.99432 (10)	0.0346 (4)
C1	0.2175 (5)	0.0356 (7)	1.0293 (4)	0.0484 (18)
O1	0.1874 (5)	−0.0218 (5)	1.0773 (4)	0.0796 (19)
C2	0.3866 (6)	0.1475 (8)	1.0200 (5)	0.064 (2)
O2	0.4532 (4)	0.1512 (7)	1.0642 (4)	0.105 (2)
C3	0.3368 (5)	0.2387 (7)	0.8670 (5)	0.058 (2)
O3	0.3704 (5)	0.3005 (6)	0.8213 (4)	0.096 (2)
C4	0.3185 (5)	−0.0092 (7)	0.8903 (4)	0.0525 (19)
O4	0.3407 (5)	−0.0919 (5)	0.8558 (4)	0.0798 (19)
C5	0.1917 (5)	0.1126 (7)	0.7665 (4)	0.056 (2)
O5	0.2479 (4)	0.0897 (6)	0.7212 (3)	0.0801 (19)
C6	0.0209 (6)	0.0582 (8)	0.7512 (5)	0.064 (2)
O6	−0.0214 (5)	0.0056 (7)	0.7022 (4)	0.110 (3)
C7	0.0811 (5)	−0.0017 (7)	0.8916 (5)	0.0502 (18)
O7	0.0667 (4)	−0.0937 (5)	0.9215 (4)	0.0796 (18)
C11	0.1458 (4)	0.2954 (6)	1.0935 (4)	0.0409 (16)
H11	0.1117	0.2190	1.0896	0.049*
C12	0.2225 (5)	0.2778 (9)	1.1624 (4)	0.069 (3)
H12A	0.2670	0.2172	1.1471	0.083*
H12B	0.2568	0.3522	1.1721	0.083*
C13	0.1778 (6)	0.2390 (10)	1.2399 (5)	0.090 (3)
H13A	0.1501	0.1600	1.2320	0.108*
H13B	0.2265	0.2338	1.2837	0.108*
C14	0.1020 (7)	0.3269 (10)	1.2627 (5)	0.087 (3)
H14A	0.1310	0.4038	1.2761	0.105*
H14B	0.0729	0.2976	1.3102	0.105*
C15	0.0266 (5)	0.3434 (7)	1.1943 (4)	0.057 (2)
H15A	−0.0197	0.4016	1.2099	0.068*
H15B	−0.0056	0.2679	1.1830	0.068*
C16	0.0727 (5)	0.3872 (7)	1.1183 (4)	0.053 (2)
H16A	0.1033	0.4639	1.1292	0.063*
H16B	0.0246	0.3980	1.0745	0.063*
C21	0.2538 (5)	0.4624 (6)	0.9842 (4)	0.0417 (16)
H21	0.2705	0.4652	0.9278	0.050*
C22	0.3469 (5)	0.4738 (7)	1.0329 (6)	0.070 (3)
H22A	0.3872	0.4064	1.0213	0.084*
H22B	0.3364	0.4723	1.0901	0.084*
C23	0.3956 (5)	0.5904 (7)	1.0123 (5)	0.067 (2)
H23A	0.4530	0.5994	1.0471	0.081*
H23B	0.4133	0.5871	0.9568	0.081*
C24	0.3326 (6)	0.6977 (7)	1.0226 (5)	0.066 (2)
H24A	0.3214	0.7066	1.0794	0.079*
H24B	0.3648	0.7694	1.0057	0.079*
C25	0.2404 (6)	0.6870 (7)	0.9750 (6)	0.068 (2)
H25A	0.2506	0.6907	0.9177	0.081*
H25B	0.2001	0.7539	0.9877	0.081*
C26	0.1912 (5)	0.5702 (6)	0.9932 (6)	0.063 (2)
H26A	0.1351	0.5620	0.9568	0.075*
H26B	0.1712	0.5729	1.0480	0.075*
C31	0.0958 (3)	0.3217 (4)	0.9214 (3)	0.0346 (15)
C32	0.1002 (3)	0.3622 (4)	0.8405 (3)	0.0410 (15)
H32	0.1505	0.4026	0.8197	0.049*
C33	0.0142 (3)	0.3300 (4)	0.7971 (3)	0.0470 (18)
H33	−0.0017	0.3457	0.7427	0.056*
C34	−0.0433 (3)	0.2697 (4)	0.8511 (3)	0.0461 (17)
H34	−0.1035	0.2390	0.8384	0.055*
C35	0.0071 (3)	0.2646 (4)	0.9280 (3)	0.0410 (16)
H35	−0.0142	0.2299	0.9744	0.049*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Re1	0.03138 (13)	0.04114 (15)	0.04432 (16)	0.00675 (14)	0.00373 (10)	0.00154 (15)
Mo1	0.0373 (3)	0.0379 (3)	0.0318 (3)	0.0017 (3)	0.0018 (2)	−0.0016 (3)
P1	0.0316 (9)	0.0376 (9)	0.0347 (9)	0.0024 (7)	0.0032 (7)	−0.0010 (8)
C1	0.056 (5)	0.048 (4)	0.041 (4)	0.005 (4)	0.001 (4)	−0.001 (3)
O1	0.110 (5)	0.064 (4)	0.066 (4)	−0.007 (4)	0.020 (4)	0.018 (3)
C2	0.047 (4)	0.075 (6)	0.069 (5)	0.016 (4)	0.000 (4)	0.010 (5)
O2	0.060 (4)	0.129 (6)	0.119 (6)	0.009 (4)	−0.040 (4)	0.002 (5)
C3	0.049 (5)	0.048 (5)	0.078 (6)	0.003 (4)	0.025 (4)	−0.008 (4)
O3	0.102 (5)	0.078 (4)	0.115 (6)	−0.017 (4)	0.063 (5)	0.009 (4)
C4	0.051 (5)	0.056 (5)	0.050 (5)	0.010 (4)	0.000 (4)	0.003 (4)
O4	0.106 (5)	0.061 (4)	0.074 (4)	0.035 (4)	0.020 (4)	−0.007 (3)
C5	0.066 (5)	0.064 (5)	0.036 (4)	0.013 (4)	0.003 (4)	−0.003 (4)
O5	0.086 (4)	0.107 (5)	0.051 (3)	0.036 (4)	0.029 (3)	0.000 (3)
C6	0.066 (5)	0.065 (6)	0.060 (5)	0.013 (5)	−0.007 (4)	−0.007 (5)
O6	0.121 (6)	0.108 (6)	0.093 (5)	0.011 (5)	−0.059 (5)	−0.045 (4)
C7	0.049 (4)	0.045 (4)	0.055 (5)	−0.009 (4)	−0.002 (4)	−0.005 (4)
O7	0.086 (4)	0.054 (4)	0.097 (5)	−0.017 (3)	−0.004 (4)	0.022 (3)
C11	0.036 (4)	0.046 (4)	0.041 (4)	0.002 (3)	0.004 (3)	0.000 (3)
C12	0.044 (4)	0.119 (8)	0.043 (4)	−0.009 (5)	−0.001 (4)	0.009 (5)
C13	0.051 (5)	0.168 (11)	0.051 (5)	0.008 (6)	0.004 (4)	0.037 (6)
C14	0.075 (6)	0.149 (10)	0.040 (5)	−0.021 (6)	0.018 (5)	0.004 (6)
C15	0.055 (5)	0.063 (5)	0.056 (5)	0.010 (4)	0.018 (4)	0.003 (4)
C16	0.064 (5)	0.058 (5)	0.038 (4)	0.012 (4)	0.016 (3)	0.006 (3)
C21	0.044 (4)	0.035 (4)	0.046 (4)	−0.006 (3)	0.007 (3)	0.001 (3)
C22	0.043 (4)	0.056 (5)	0.106 (7)	−0.013 (4)	−0.019 (5)	0.017 (5)
C23	0.043 (4)	0.064 (5)	0.093 (7)	−0.021 (4)	−0.008 (4)	0.022 (5)
C24	0.079 (6)	0.057 (5)	0.061 (5)	−0.023 (5)	0.011 (5)	−0.010 (4)
C25	0.066 (5)	0.033 (4)	0.102 (7)	0.000 (4)	−0.007 (5)	−0.008 (5)
C26	0.040 (4)	0.039 (4)	0.109 (7)	0.001 (3)	0.005 (4)	−0.013 (5)
C31	0.036 (3)	0.032 (3)	0.037 (4)	0.001 (3)	0.007 (3)	0.002 (3)
C32	0.047 (4)	0.035 (3)	0.041 (4)	−0.003 (3)	0.003 (3)	0.004 (3)
C33	0.059 (5)	0.045 (4)	0.036 (4)	0.009 (3)	−0.006 (3)	0.004 (3)
C34	0.033 (4)	0.048 (4)	0.057 (5)	0.003 (3)	−0.001 (3)	−0.009 (4)
C35	0.029 (3)	0.052 (4)	0.043 (4)	0.006 (3)	0.008 (3)	−0.003 (3)

Geometric parameters (Å, º) top

Re1—C2	1.900 (9)	C14—C15	1.516 (11)
Re1—C4	1.977 (8)	C14—H14A	0.9700
Re1—C3	1.984 (8)	C14—H14B	0.9700
Re1—C1	1.995 (7)	C15—C16	1.537 (9)
Re1—P1	2.4479 (17)	C15—H15A	0.9700
Re1—Mo1	3.1307 (8)	C15—H15B	0.9700
Mo1—X	2.049 (5)	C16—H16A	0.9700
Mo1—C7	1.950 (8)	C16—H16B	0.9700
Mo1—C5	1.954 (7)	C21—C22	1.506 (9)
Mo1—C6	1.966 (9)	C21—C26	1.507 (9)
Mo1—C33	2.331 (5)	C21—H21	0.9800
Mo1—C34	2.331 (5)	C22—C23	1.521 (10)
Mo1—C32	2.348 (5)	C22—H22A	0.9700
Mo1—C35	2.347 (4)	C22—H22B	0.9700
Mo1—C31	2.357 (5)	C23—C24	1.509 (11)
P1—C31	1.811 (4)	C23—H23A	0.9700
P1—C21	1.856 (6)	C23—H23B	0.9700
P1—C11	1.848 (6)	C24—C25	1.487 (11)
C1—O1	1.125 (8)	C24—H24A	0.9700
C2—O2	1.156 (10)	C24—H24B	0.9700
C3—O3	1.150 (8)	C25—C26	1.516 (10)
C4—O4	1.139 (8)	C25—H25A	0.9700
C5—O5	1.160 (8)	C25—H25B	0.9700
C6—O6	1.139 (9)	C26—H26A	0.9700
C7—O7	1.163 (8)	C26—H26B	0.9700
C11—C16	1.531 (9)	C31—C32	1.419 (3)
C11—C12	1.536 (9)	C31—C35	1.419 (3)
C11—H11	0.9800	C32—C33	1.419 (3)
C12—C13	1.530 (10)	C32—H32	0.9300
C12—H12A	0.9700	C33—C34	1.419 (3)
C12—H12B	0.9700	C33—H33	0.9300
C13—C14	1.520 (12)	C34—C35	1.419 (3)
C13—H13A	0.9700	C34—H34	0.9300
C13—H13B	0.9700	C35—H35	0.9300

C2—Re1—C4	96.2 (3)	C13—C14—H14A	109.3
C2—Re1—C3	91.3 (4)	C15—C14—H14A	109.3
C4—Re1—C3	90.1 (3)	C13—C14—H14B	109.3
C2—Re1—C1	88.4 (3)	C15—C14—H14B	109.3
C4—Re1—C1	91.2 (3)	H14A—C14—H14B	108.0
C3—Re1—C1	178.7 (3)	C14—C15—C16	109.5 (6)
C2—Re1—P1	96.9 (3)	C14—C15—H15A	109.8
C4—Re1—P1	166.9 (2)	C16—C15—H15A	109.8
C3—Re1—P1	88.4 (2)	C14—C15—H15B	109.8
C1—Re1—P1	90.3 (2)	C16—C15—H15B	109.8
C2—Re1—Mo1	171.9 (3)	H15A—C15—H15B	108.2
C4—Re1—Mo1	91.8 (2)	C15—C16—C11	109.9 (6)
C3—Re1—Mo1	87.3 (2)	C15—C16—H16A	109.7
C1—Re1—Mo1	92.8 (2)	C11—C16—H16A	109.7
P1—Re1—Mo1	75.09 (4)	C15—C16—H16B	109.7
Re1—Mo1—X	112.2 (1)	C11—C16—H16B	109.7
C7—Mo1—C5	98.9 (3)	H16A—C16—H16B	108.2
C7—Mo1—C6	79.9 (3)	C22—C21—C26	112.4 (6)
C5—Mo1—C6	78.9 (3)	C22—C21—P1	113.5 (5)
C7—Mo1—C33	146.6 (2)	C26—C21—P1	116.1 (5)
C5—Mo1—C33	111.7 (2)	C22—C21—H21	104.4
C6—Mo1—C33	93.0 (3)	C26—C21—H21	104.4
C7—Mo1—C34	111.4 (2)	P1—C21—H21	104.4
C5—Mo1—C34	145.4 (2)	C21—C22—C23	110.3 (6)
C6—Mo1—C34	90.2 (3)	C21—C22—H22A	109.6
C33—Mo1—C34	35.45 (9)	C23—C22—H22A	109.6
C7—Mo1—C32	150.3 (2)	C21—C22—H22B	109.6
C5—Mo1—C32	101.4 (3)	C23—C22—H22B	109.6
C6—Mo1—C32	125.2 (3)	H22A—C22—H22B	108.1
C33—Mo1—C32	35.32 (9)	C24—C23—C22	111.8 (6)
C34—Mo1—C32	58.80 (13)	C24—C23—H23A	109.3
C7—Mo1—C35	96.6 (2)	C22—C23—H23A	109.3
C5—Mo1—C35	157.6 (3)	C24—C23—H23B	109.3
C6—Mo1—C35	120.0 (3)	C22—C23—H23B	109.3
C33—Mo1—C35	58.80 (13)	H23A—C23—H23B	107.9
C34—Mo1—C35	35.33 (9)	C25—C24—C23	112.5 (7)
C32—Mo1—C35	58.58 (13)	C25—C24—H24A	109.1
C7—Mo1—C31	115.2 (2)	C23—C24—H24A	109.1
C5—Mo1—C31	122.6 (3)	C25—C24—H24B	109.1
C6—Mo1—C31	148.3 (3)	C23—C24—H24B	109.1
C33—Mo1—C31	58.66 (13)	H24A—C24—H24B	107.8
C34—Mo1—C31	58.66 (13)	C24—C25—C26	111.3 (7)
C32—Mo1—C31	35.11 (8)	C24—C25—H25A	109.4
C35—Mo1—C31	35.12 (9)	C26—C25—H25A	109.4
C7—Mo1—Re1	75.8 (2)	C24—C25—H25B	109.4
C5—Mo1—Re1	72.9 (2)	C26—C25—H25B	109.4
C6—Mo1—Re1	139.0 (2)	H25A—C25—H25B	108.0
C33—Mo1—Re1	124.89 (11)	C25—C26—C21	112.6 (6)
C34—Mo1—Re1	129.38 (11)	C25—C26—H26A	109.1
C32—Mo1—Re1	89.68 (11)	C21—C26—H26A	109.1
C35—Mo1—Re1	95.44 (11)	C25—C26—H26B	109.1
C31—Mo1—Re1	72.73 (10)	C21—C26—H26B	109.1
C31—P1—C21	103.1 (3)	H26A—C26—H26B	107.8
C31—P1—C11	105.2 (2)	C32—C31—C35	108.0
C21—P1—C11	112.2 (3)	C32—C31—P1	124.3 (3)
C31—P1—Re1	101.10 (16)	C35—C31—P1	126.2 (3)
C21—P1—Re1	118.6 (2)	C32—C31—Mo1	72.07 (17)
C11—P1—Re1	114.3 (2)	C35—C31—Mo1	72.03 (17)
O1—C1—Re1	177.0 (7)	P1—C31—Mo1	110.7 (2)
O2—C2—Re1	178.1 (8)	C33—C32—C31	108.0
O3—C3—Re1	178.5 (7)	C33—C32—Mo1	71.70 (17)
O4—C4—Re1	178.3 (7)	C31—C32—Mo1	72.81 (17)
O5—C5—Mo1	176.0 (7)	C33—C32—H32	126.0
O6—C6—Mo1	178.2 (8)	C31—C32—H32	126.0
O7—C7—Mo1	173.4 (7)	Mo1—C32—H32	121.2
C16—C11—C12	110.1 (6)	C34—C33—C32	108.0
C16—C11—P1	118.4 (5)	C34—C33—Mo1	72.25 (17)
C12—C11—P1	112.2 (4)	C32—C33—Mo1	72.98 (17)
C16—C11—H11	105.0	C34—C33—H33	126.0
C12—C11—H11	105.0	C32—C33—H33	126.0
P1—C11—H11	105.0	Mo1—C33—H33	120.5
C13—C12—C11	110.4 (6)	C33—C34—C35	108.0
C13—C12—H12A	109.6	C33—C34—Mo1	72.30 (17)
C11—C12—H12A	109.6	C35—C34—Mo1	72.96 (17)
C13—C12—H12B	109.6	C33—C34—H34	126.0
C11—C12—H12B	109.6	C35—C34—H34	126.0
H12A—C12—H12B	108.1	Mo1—C34—H34	120.5
C14—C13—C12	111.4 (8)	C34—C35—C31	108.0
C14—C13—H13A	109.3	C34—C35—Mo1	71.71 (17)
C12—C13—H13A	109.3	C31—C35—Mo1	72.85 (17)
C14—C13—H13B	109.3	C34—C35—H35	126.0
C12—C13—H13B	109.3	C31—C35—H35	126.0
H13A—C13—H13B	108.0	Mo1—C35—H35	121.2
C13—C14—C15	111.5 (7)

Experimental details

Crystal data
Chemical formula	[MoRe(C₁₇H₂₆P)(CO)₇]
M_r	739.56
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	293
a, b, c (Å)	14.173 (2), 11.146 (2), 16.571 (3)
β (°)	93.82 (1)
V (Å³)	2611.9 (8)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	5.21
Crystal size (mm)	0.46 × 0.29 × 0.10

Data collection
Diffractometer	Bruker P4 diffractometer
Absorption correction	ψ scan (North et al., 1968)
T_min, T_max	0.301, 0.994
No. of measured, independent and observed [I > 2σ(I)] reflections	6247, 6042, 3964
R_int	0.031
(sin θ/λ)_max (Å⁻¹)	0.651

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.043, 0.090, 0.96
No. of reflections	6042
No. of parameters	299
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.71, −0.74

Computer programs: XSCANS (Bruker, 1996), XSCANS, SHELXTL (Bruker, 1998), SHELXTL.

Selected geometric parameters (Å, º) top

Re1—P1	2.4479 (17)	Mo1—X	2.049 (5)
Re1—Mo1	3.1307 (8)	P1—C31	1.811 (4)

P1—Re1—Mo1	75.09 (4)	Re1—Mo1—X	112.2 (1)

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Hepta­carbonyl-κ3C,2κ4C-{μ-di­cyclo­hexyl­[1(η5)-cyclo­penta­dienyl]phosphine-2κP}molybdenumrhenium(Mo–Re)

Supporting information

Key indicators

checkCIF results

Heptacarbonyl-κ³C,2κ⁴C-{μ-dicyclohexyl[1(η⁵)-cyclopentadienyl]phosphine-2κP}molybdenumrhenium(Mo–Re)