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In the title compound, [Mo(CO)3(C18H15P)(C10H8N2)] or C31H23MoN2O3P, the carbonyl groups are attached to one face of the MoC3N2P octa­hedron. In the crystal structure, a short C—H...O inter­action (H...O = 2.41 Å) may help to establish the packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807043164/lh2495sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807043164/lh2495Isup2.hkl
Contains datablock I

CCDC reference: 663575

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.032
  • wR factor = 0.069
  • Data-to-parameter ratio = 22.1

checkCIF/PLATON results

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Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.73 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - C1 .. 9.65 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - C2 .. 9.72 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - C3 .. 9.11 su
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

The title compound,(I), Mo(CO)3(C18H15P)(C10H8N2), is an example of a trisubstituted group-6 metal hexacarbonyl (Howie & McQuillan, 1986). The related tricarbonyl-triphenylphosphine-1,10-phenanthroline-molybdenum(0), (II), was described in the preceding paper (Muir et al., 2007).

The three remaining carbonyl groups atached to the Mo atom in (I) form one face of the distorted MoC3N2P octahedron. Otherwise, all the bond lengths and angles in (I) (Fig. 1) may be regarded as normal (Allen et al., 1987). The diehdral angles for the phenyl rings for the triphenylphosphine molecule are C14—C19/C20—C25 = 86.93 (11)°, C14—C19/C26—C31 = 77.16 (12)°, and C20—C25/C26—C31 = 63.38 (12)°. The N—Mo—N bite angle for the 2,2-bipyridyl (bipy) molecule is 71.89 (6)° and the twist angle of the N1/C4—C8 and N2/C9—C12 bipy rings is 6.57 (12)°.

There is a slight distinction between the shorter Mo1—C2 and Mo1—C3 bond lengths trans to the bipy N atoms and the longer Mo1—C1 bond, which is trans to the P atom. A similar pattern was seen in (II) and the possible origin of this effect is discussed in the previous paper (Muir et al., 2007).

In the crystal of (I), a short, near linear, C—H···O interaction arising from a bipy C—H grouping may help to establish the packing.

Related literature top

For a related structure, see: Muir et al. (2007). For background, see: Howie & McQuillan (1986). For reference structural data, see: Allen et al. (1987).

Experimental top

Equimolar quantities of Mo(CO)6, triphenylphosphine and 2,2-bipyridine were refluxed in toluene under an N2 atmosphere for seven hours. Air-stable black blocks of (I) were recovered by vacuum filtration and rinsing with light petroleum ether in 93% yield based on Mo(CO)6. When the crystals of (I) are smeared on a glass slide, a very deep orange colour is apparent.

Refinement top

The hydrogen atoms were geometrically placed (C—H = 0.93 Å) and refined as riding with Uiso(H) = 1.2Ueq(C).

Structure description top

The title compound,(I), Mo(CO)3(C18H15P)(C10H8N2), is an example of a trisubstituted group-6 metal hexacarbonyl (Howie & McQuillan, 1986). The related tricarbonyl-triphenylphosphine-1,10-phenanthroline-molybdenum(0), (II), was described in the preceding paper (Muir et al., 2007).

The three remaining carbonyl groups atached to the Mo atom in (I) form one face of the distorted MoC3N2P octahedron. Otherwise, all the bond lengths and angles in (I) (Fig. 1) may be regarded as normal (Allen et al., 1987). The diehdral angles for the phenyl rings for the triphenylphosphine molecule are C14—C19/C20—C25 = 86.93 (11)°, C14—C19/C26—C31 = 77.16 (12)°, and C20—C25/C26—C31 = 63.38 (12)°. The N—Mo—N bite angle for the 2,2-bipyridyl (bipy) molecule is 71.89 (6)° and the twist angle of the N1/C4—C8 and N2/C9—C12 bipy rings is 6.57 (12)°.

There is a slight distinction between the shorter Mo1—C2 and Mo1—C3 bond lengths trans to the bipy N atoms and the longer Mo1—C1 bond, which is trans to the P atom. A similar pattern was seen in (II) and the possible origin of this effect is discussed in the previous paper (Muir et al., 2007).

In the crystal of (I), a short, near linear, C—H···O interaction arising from a bipy C—H grouping may help to establish the packing.

For a related structure, see: Muir et al. (2007). For background, see: Howie & McQuillan (1986). For reference structural data, see: Allen et al. (1987).

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top
[Figure 1] Fig. 1. View of the molecular structure of (I) showing 50% displacement ellipsoids (H atoms omitted for clarity).
Tricarbonyl-2,2-bipyridyl(triphenylphosphine)molybdenum(0) top
Crystal data top
[Mo(CO)3(C18H15P)(C10H8N2)]Z = 2
Mr = 598.42F(000) = 608
Triclinic, P1Dx = 1.495 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.5206 (4) ÅCell parameters from 5346 reflections
b = 9.3188 (4) Åθ = 2.3–29.8°
c = 18.4747 (8) ŵ = 0.59 mm1
α = 91.986 (1)°T = 293 K
β = 102.425 (1)°Block, black
γ = 110.762 (1)°0.33 × 0.30 × 0.14 mm
V = 1329.62 (10) Å3
Data collection top
Bruker SMART 1000 CCD
diffractometer
7569 independent reflections
Radiation source: fine-focus sealed tube6055 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
ω scansθmax = 30.0°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 1111
Tmin = 0.829, Tmax = 0.922k = 1313
11901 measured reflectionsl = 2520
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H-atom parameters constrained
S = 0.96 w = 1/[σ2(Fo2) + (0.0326P)2]
where P = (Fo2 + 2Fc2)/3
7569 reflections(Δ/σ)max = 0.002
343 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 0.40 e Å3
Crystal data top
[Mo(CO)3(C18H15P)(C10H8N2)]γ = 110.762 (1)°
Mr = 598.42V = 1329.62 (10) Å3
Triclinic, P1Z = 2
a = 8.5206 (4) ÅMo Kα radiation
b = 9.3188 (4) ŵ = 0.59 mm1
c = 18.4747 (8) ÅT = 293 K
α = 91.986 (1)°0.33 × 0.30 × 0.14 mm
β = 102.425 (1)°
Data collection top
Bruker SMART 1000 CCD
diffractometer
7569 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
6055 reflections with I > 2σ(I)
Tmin = 0.829, Tmax = 0.922Rint = 0.017
11901 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.069H-atom parameters constrained
S = 0.96Δρmax = 0.39 e Å3
7569 reflectionsΔρmin = 0.40 e Å3
343 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
xyzUiso*/Ueq
Mo10.54639 (2)0.201182 (18)0.340276 (9)0.03355 (5)
C10.7158 (3)0.1373 (3)0.30803 (11)0.0498 (5)
C20.4073 (3)0.0166 (2)0.33589 (11)0.0426 (4)
C30.6642 (3)0.1705 (2)0.43863 (12)0.0459 (5)
O10.8222 (2)0.0975 (2)0.29381 (10)0.0814 (6)
O20.3293 (2)0.14685 (17)0.33732 (9)0.0657 (4)
O30.7344 (2)0.1385 (2)0.49254 (9)0.0794 (5)
P10.38541 (6)0.21208 (5)0.20506 (3)0.03306 (10)
C40.2377 (3)0.2269 (3)0.40571 (12)0.0553 (6)
H40.20120.11970.40070.066*
C50.1404 (3)0.2959 (4)0.43382 (13)0.0729 (8)
H50.04070.23590.44750.088*
C60.1923 (4)0.4526 (4)0.44115 (14)0.0800 (9)
H60.12800.50090.45960.096*
C70.3398 (4)0.5385 (3)0.42112 (13)0.0671 (7)
H70.37610.64570.42570.080*
C80.4360 (3)0.4648 (2)0.39371 (10)0.0458 (5)
C90.6016 (3)0.5479 (2)0.37634 (11)0.0491 (5)
C100.6801 (4)0.7096 (3)0.38419 (14)0.0729 (8)
H100.62360.77060.39870.087*
C110.8389 (5)0.7766 (3)0.37055 (18)0.0955 (11)
H110.89240.88370.37660.115*
C120.9193 (4)0.6879 (4)0.34825 (18)0.0913 (11)
H121.02840.73290.33910.110*
C130.8366 (3)0.5293 (3)0.33933 (14)0.0655 (7)
H130.89140.46880.32290.079*
C140.1842 (2)0.0461 (2)0.16510 (10)0.0349 (4)
C150.0669 (3)0.0116 (2)0.20944 (11)0.0451 (5)
H150.09350.03290.25850.054*
C160.0870 (3)0.1329 (3)0.18131 (13)0.0541 (5)
H160.16490.16800.21110.065*
C170.1271 (3)0.2033 (3)0.10943 (13)0.0559 (6)
H170.23020.28730.09110.067*
C180.0135 (3)0.1486 (3)0.06497 (12)0.0542 (5)
H180.04010.19510.01630.065*
C190.1399 (3)0.0247 (2)0.09255 (11)0.0449 (5)
H190.21510.01200.06180.054*
C200.5032 (2)0.2250 (2)0.13138 (10)0.0364 (4)
C210.5974 (3)0.1310 (2)0.12924 (11)0.0468 (5)
H210.60190.06470.16550.056*
C220.6851 (3)0.1345 (3)0.07362 (12)0.0561 (6)
H220.74690.07010.07260.067*
C230.6810 (3)0.2324 (3)0.02036 (12)0.0575 (6)
H230.74210.23630.01610.069*
C240.5870 (3)0.3242 (3)0.02087 (13)0.0634 (7)
H240.58290.38970.01570.076*
C250.4971 (3)0.3204 (3)0.07585 (12)0.0540 (6)
H250.43230.38250.07530.065*
C260.3143 (3)0.3767 (2)0.19348 (10)0.0394 (4)
C270.4389 (3)0.5245 (2)0.20278 (11)0.0466 (5)
H270.55530.53780.21300.056*
C280.3925 (4)0.6529 (3)0.19702 (13)0.0599 (6)
H280.47740.75130.20280.072*
C290.2216 (4)0.6345 (3)0.18279 (15)0.0721 (8)
H290.19030.72050.17890.087*
C300.0972 (4)0.4900 (3)0.17433 (17)0.0800 (8)
H300.01860.47830.16500.096*
C310.1417 (3)0.3593 (3)0.17956 (14)0.0612 (6)
H310.05600.26140.17370.073*
N10.3831 (2)0.30873 (19)0.38523 (8)0.0396 (3)
N20.6812 (2)0.45842 (19)0.35315 (9)0.0450 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo10.03453 (9)0.03719 (9)0.03219 (9)0.01658 (7)0.00891 (6)0.00554 (6)
C10.0499 (12)0.0666 (14)0.0390 (11)0.0317 (11)0.0060 (9)0.0042 (10)
C20.0471 (12)0.0456 (11)0.0391 (11)0.0232 (10)0.0086 (9)0.0053 (8)
C30.0483 (12)0.0518 (12)0.0403 (11)0.0204 (10)0.0128 (9)0.0067 (9)
O10.0698 (12)0.1285 (17)0.0707 (12)0.0680 (13)0.0160 (9)0.0038 (11)
O20.0753 (12)0.0396 (9)0.0763 (12)0.0147 (8)0.0170 (9)0.0097 (8)
O30.0828 (13)0.1166 (16)0.0461 (10)0.0509 (12)0.0045 (9)0.0241 (10)
P10.0364 (3)0.0349 (2)0.0325 (2)0.0181 (2)0.00932 (19)0.00561 (18)
C40.0414 (12)0.0751 (16)0.0453 (12)0.0173 (11)0.0118 (9)0.0063 (10)
C50.0466 (14)0.130 (3)0.0466 (14)0.0390 (16)0.0114 (10)0.0067 (14)
C60.089 (2)0.132 (3)0.0500 (15)0.082 (2)0.0119 (14)0.0012 (16)
C70.100 (2)0.0775 (17)0.0453 (13)0.0639 (17)0.0082 (13)0.0024 (11)
C80.0598 (13)0.0510 (12)0.0309 (10)0.0322 (11)0.0004 (9)0.0016 (8)
C90.0631 (14)0.0377 (10)0.0377 (11)0.0185 (10)0.0054 (9)0.0045 (8)
C100.096 (2)0.0420 (13)0.0619 (16)0.0206 (14)0.0105 (14)0.0049 (11)
C110.100 (3)0.0490 (16)0.091 (2)0.0051 (17)0.0167 (18)0.0255 (15)
C120.0578 (18)0.078 (2)0.102 (2)0.0075 (16)0.0034 (16)0.0469 (18)
C130.0440 (13)0.0688 (16)0.0720 (16)0.0091 (12)0.0066 (11)0.0324 (13)
C140.0382 (10)0.0347 (9)0.0358 (10)0.0189 (8)0.0076 (7)0.0066 (7)
C150.0415 (11)0.0546 (12)0.0397 (11)0.0179 (10)0.0108 (8)0.0046 (9)
C160.0426 (12)0.0646 (14)0.0543 (14)0.0164 (11)0.0149 (10)0.0135 (11)
C170.0424 (13)0.0499 (13)0.0620 (15)0.0092 (11)0.0005 (10)0.0030 (11)
C180.0549 (14)0.0523 (13)0.0463 (13)0.0172 (11)0.0007 (10)0.0072 (10)
C190.0495 (12)0.0471 (11)0.0386 (11)0.0190 (10)0.0103 (9)0.0030 (8)
C200.0390 (10)0.0384 (10)0.0347 (10)0.0170 (8)0.0104 (8)0.0059 (7)
C210.0574 (13)0.0531 (12)0.0409 (11)0.0315 (11)0.0147 (9)0.0094 (9)
C220.0615 (14)0.0738 (16)0.0484 (13)0.0417 (13)0.0171 (11)0.0036 (11)
C230.0613 (15)0.0683 (15)0.0510 (14)0.0245 (13)0.0296 (11)0.0064 (11)
C240.094 (2)0.0621 (14)0.0551 (14)0.0378 (14)0.0419 (14)0.0275 (11)
C250.0751 (16)0.0580 (13)0.0508 (13)0.0417 (13)0.0285 (11)0.0224 (10)
C260.0496 (12)0.0407 (10)0.0345 (10)0.0261 (9)0.0079 (8)0.0037 (8)
C270.0559 (13)0.0407 (11)0.0455 (12)0.0236 (10)0.0066 (9)0.0081 (9)
C280.0847 (19)0.0409 (12)0.0539 (14)0.0300 (12)0.0051 (12)0.0056 (10)
C290.094 (2)0.0574 (15)0.0753 (18)0.0540 (16)0.0008 (14)0.0009 (12)
C300.0695 (18)0.079 (2)0.108 (2)0.0565 (17)0.0075 (16)0.0021 (16)
C310.0497 (13)0.0494 (13)0.0879 (18)0.0281 (11)0.0078 (12)0.0008 (12)
N10.0387 (9)0.0464 (9)0.0343 (8)0.0182 (8)0.0068 (7)0.0012 (7)
N20.0391 (9)0.0441 (9)0.0445 (10)0.0105 (8)0.0028 (7)0.0137 (7)
Geometric parameters (Å, º) top
Mo1—C11.936 (2)C14—C191.385 (3)
Mo1—C21.942 (2)C14—C151.400 (2)
Mo1—C31.961 (2)C15—C161.372 (3)
Mo1—N22.2390 (16)C15—H150.9300
Mo1—N12.2491 (15)C16—C171.377 (3)
Mo1—P12.6026 (5)C16—H160.9300
C1—O11.167 (2)C17—C181.376 (3)
C2—O21.163 (2)C17—H170.9300
C3—O31.153 (2)C18—C191.380 (3)
P1—C141.8364 (19)C18—H180.9300
P1—C201.8409 (17)C19—H190.9300
P1—C261.8413 (18)C20—C251.385 (3)
C4—N11.346 (2)C20—C211.387 (3)
C4—C51.382 (3)C21—C221.390 (3)
C4—H40.9300C21—H210.9300
C5—C61.360 (4)C22—C231.368 (3)
C5—H50.9300C22—H220.9300
C6—C71.365 (4)C23—C241.365 (3)
C6—H60.9300C23—H230.9300
C7—C81.398 (3)C24—C251.392 (3)
C7—H70.9300C24—H240.9300
C8—N11.354 (2)C25—H250.9300
C8—C91.460 (3)C26—C311.386 (3)
C9—N21.356 (3)C26—C271.387 (3)
C9—C101.403 (3)C27—C281.387 (3)
C10—C111.358 (4)C27—H270.9300
C10—H100.9300C28—C291.369 (4)
C11—C121.349 (5)C28—H280.9300
C11—H110.9300C29—C301.365 (4)
C12—C131.379 (4)C29—H290.9300
C12—H120.9300C30—C311.398 (3)
C13—N21.339 (3)C30—H300.9300
C13—H130.9300C31—H310.9300
C1—Mo1—C287.51 (9)C16—C15—C14120.81 (19)
C1—Mo1—C382.55 (8)C16—C15—H15119.6
C2—Mo1—C383.16 (8)C14—C15—H15119.6
C1—Mo1—N2100.21 (8)C15—C16—C17120.59 (19)
C2—Mo1—N2172.16 (7)C15—C16—H16119.7
C3—Mo1—N296.37 (7)C17—C16—H16119.7
C1—Mo1—N1171.38 (8)C18—C17—C16119.5 (2)
C2—Mo1—N1100.33 (7)C18—C17—H17120.3
C3—Mo1—N194.73 (7)C16—C17—H17120.3
N2—Mo1—N171.89 (6)C17—C18—C19120.1 (2)
C1—Mo1—P193.91 (6)C17—C18—H18119.9
C2—Mo1—P191.80 (6)C19—C18—H18120.0
C3—Mo1—P1173.94 (6)C18—C19—C14121.35 (19)
N2—Mo1—P189.09 (4)C18—C19—H19119.3
N1—Mo1—P189.47 (4)C14—C19—H19119.3
O1—C1—Mo1175.20 (18)C25—C20—C21118.05 (17)
O2—C2—Mo1176.14 (18)C25—C20—P1123.02 (14)
O3—C3—Mo1172.57 (19)C21—C20—P1118.89 (14)
C14—P1—C20101.81 (8)C20—C21—C22120.79 (19)
C14—P1—C26102.34 (9)C20—C21—H21119.6
C20—P1—C26102.08 (8)C22—C21—H21119.6
C14—P1—Mo1115.77 (6)C23—C22—C21120.3 (2)
C20—P1—Mo1117.49 (6)C23—C22—H22119.9
C26—P1—Mo1115.11 (6)C21—C22—H22119.9
N1—C4—C5122.6 (2)C24—C23—C22119.82 (19)
N1—C4—H4118.7C24—C23—H23120.1
C5—C4—H4118.7C22—C23—H23120.1
C6—C5—C4119.2 (2)C23—C24—C25120.4 (2)
C6—C5—H5120.4C23—C24—H24119.8
C4—C5—H5120.4C25—C24—H24119.8
C5—C6—C7119.4 (2)C20—C25—C24120.6 (2)
C5—C6—H6120.3C20—C25—H25119.7
C7—C6—H6120.3C24—C25—H25119.7
C6—C7—C8119.8 (2)C31—C26—C27118.67 (18)
C6—C7—H7120.1C31—C26—P1122.59 (16)
C8—C7—H7120.1C27—C26—P1118.66 (15)
N1—C8—C7120.9 (2)C26—C27—C28121.0 (2)
N1—C8—C9115.68 (17)C26—C27—H27119.5
C7—C8—C9123.4 (2)C28—C27—H27119.5
N2—C9—C10120.4 (2)C29—C28—C27119.9 (2)
N2—C9—C8115.70 (17)C29—C28—H28120.0
C10—C9—C8123.8 (2)C27—C28—H28120.0
C11—C10—C9119.6 (3)C30—C29—C28120.0 (2)
C11—C10—H10120.2C30—C29—H29120.0
C9—C10—H10120.2C28—C29—H29120.0
C12—C11—C10120.1 (3)C29—C30—C31120.8 (2)
C12—C11—H11119.9C29—C30—H30119.6
C10—C11—H11119.9C31—C30—H30119.6
C11—C12—C13118.7 (3)C26—C31—C30119.6 (2)
C11—C12—H12120.6C26—C31—H31120.2
C13—C12—H12120.6C30—C31—H31120.2
N2—C13—C12123.2 (3)C4—N1—C8118.09 (18)
N2—C13—H13118.4C4—N1—Mo1123.74 (14)
C12—C13—H13118.4C8—N1—Mo1118.15 (13)
C19—C14—C15117.63 (18)C13—N2—C9117.9 (2)
C19—C14—P1123.55 (14)C13—N2—Mo1123.65 (17)
C15—C14—P1118.82 (14)C9—N2—Mo1118.43 (13)
C1—Mo1—P1—C14101.14 (9)C20—C21—C22—C230.6 (4)
C2—Mo1—P1—C1413.52 (8)C21—C22—C23—C241.5 (4)
N2—Mo1—P1—C14158.69 (8)C22—C23—C24—C250.9 (4)
N1—Mo1—P1—C1486.79 (7)C21—C20—C25—C241.7 (3)
C1—Mo1—P1—C2019.34 (10)P1—C20—C25—C24179.15 (19)
C2—Mo1—P1—C20106.96 (9)C23—C24—C25—C200.8 (4)
N2—Mo1—P1—C2080.83 (8)C14—P1—C26—C3117.05 (19)
N1—Mo1—P1—C20152.72 (8)C20—P1—C26—C31122.18 (18)
C1—Mo1—P1—C26139.63 (10)Mo1—P1—C26—C31109.39 (18)
C2—Mo1—P1—C26132.75 (9)C14—P1—C26—C27166.29 (15)
N2—Mo1—P1—C2639.46 (8)C20—P1—C26—C2761.16 (16)
N1—Mo1—P1—C2632.43 (8)Mo1—P1—C26—C2767.27 (15)
N1—C4—C5—C60.1 (4)C31—C26—C27—C281.1 (3)
C4—C5—C6—C70.4 (4)P1—C26—C27—C28177.93 (16)
C5—C6—C7—C80.3 (4)C26—C27—C28—C290.7 (3)
C6—C7—C8—N11.4 (3)C27—C28—C29—C300.0 (4)
C6—C7—C8—C9175.2 (2)C28—C29—C30—C310.4 (4)
N1—C8—C9—N20.6 (3)C27—C26—C31—C300.8 (3)
C7—C8—C9—N2177.40 (18)P1—C26—C31—C30177.4 (2)
N1—C8—C9—C10177.78 (19)C29—C30—C31—C260.0 (4)
C7—C8—C9—C101.0 (3)C5—C4—N1—C80.9 (3)
N2—C9—C10—C111.9 (3)C5—C4—N1—Mo1179.41 (17)
C8—C9—C10—C11176.4 (2)C7—C8—N1—C41.7 (3)
C9—C10—C11—C121.2 (4)C9—C8—N1—C4175.21 (17)
C10—C11—C12—C130.4 (5)C7—C8—N1—Mo1179.76 (15)
C11—C12—C13—N21.3 (4)C9—C8—N1—Mo13.4 (2)
C20—P1—C14—C198.21 (18)C2—Mo1—N1—C43.97 (17)
C26—P1—C14—C1997.13 (17)C3—Mo1—N1—C479.92 (17)
Mo1—P1—C14—C19136.86 (14)N2—Mo1—N1—C4175.09 (17)
C20—P1—C14—C15172.80 (15)P1—Mo1—N1—C495.70 (16)
C26—P1—C14—C1581.86 (16)C2—Mo1—N1—C8177.54 (14)
Mo1—P1—C14—C1544.15 (16)C3—Mo1—N1—C898.57 (15)
C19—C14—C15—C160.7 (3)N2—Mo1—N1—C83.41 (13)
P1—C14—C15—C16178.40 (16)P1—Mo1—N1—C885.81 (13)
C14—C15—C16—C171.8 (3)C12—C13—N2—C90.6 (3)
C15—C16—C17—C181.7 (3)C12—C13—N2—Mo1179.26 (19)
C16—C17—C18—C190.4 (3)C10—C9—N2—C131.0 (3)
C17—C18—C19—C140.7 (3)C8—C9—N2—C13177.45 (18)
C15—C14—C19—C180.6 (3)C10—C9—N2—Mo1179.10 (16)
P1—C14—C19—C18179.59 (16)C8—C9—N2—Mo12.4 (2)
C14—P1—C20—C2594.16 (19)C1—Mo1—N2—C130.37 (18)
C26—P1—C20—C2511.4 (2)C3—Mo1—N2—C1383.91 (17)
Mo1—P1—C20—C25138.29 (17)N1—Mo1—N2—C13176.82 (18)
C14—P1—C20—C2183.26 (17)P1—Mo1—N2—C1393.44 (16)
C26—P1—C20—C21171.20 (17)C1—Mo1—N2—C9179.51 (14)
Mo1—P1—C20—C2144.29 (18)C3—Mo1—N2—C995.97 (15)
C25—C20—C21—C221.0 (3)N1—Mo1—N2—C93.06 (13)
P1—C20—C21—C22178.58 (17)P1—Mo1—N2—C986.68 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C12—H12···O2i0.932.413.336 (4)171
Symmetry code: (i) x+1, y+1, z.

Experimental details

Crystal data
Chemical formula[Mo(CO)3(C18H15P)(C10H8N2)]
Mr598.42
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)8.5206 (4), 9.3188 (4), 18.4747 (8)
α, β, γ (°)91.986 (1), 102.425 (1), 110.762 (1)
V3)1329.62 (10)
Z2
Radiation typeMo Kα
µ (mm1)0.59
Crystal size (mm)0.33 × 0.30 × 0.14
Data collection
DiffractometerBruker SMART 1000 CCD
Absorption correctionMulti-scan
(SADABS; Bruker, 1999)
Tmin, Tmax0.829, 0.922
No. of measured, independent and
observed [I > 2σ(I)] reflections
11901, 7569, 6055
Rint0.017
(sin θ/λ)max1)0.703
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.069, 0.96
No. of reflections7569
No. of parameters343
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.39, 0.40

Computer programs: SMART (Bruker, 1999), SAINT (Bruker, 1999), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 (Farrugia, 1997).

Selected bond lengths (Å) top
Mo1—C11.936 (2)Mo1—N22.2390 (16)
Mo1—C21.942 (2)Mo1—N12.2491 (15)
Mo1—C31.961 (2)Mo1—P12.6026 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C12—H12···O2i0.932.413.336 (4)171
Symmetry code: (i) x+1, y+1, z.
 

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