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The title compound, [Ru(C15H14N)2(CO)2], has been prepared by the reaction of Ru3(CO)12 with N-(4-methyl­benzylidene)-1-phenylmethanamine in toluene under a nitro­gen atmosphere. In the complex, the Ru atom is coordinated by two N atoms, two C atoms of two benzene rings, and two carbonyl ligands, forming an octa­hedral arrangement with Ru—C distances of 1.850 (3), 1.921 (3), 2.066 (2) and 2.110 (2) Å and Ru—N distances of 2.1583 (18) and 2.1763 (19) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018673/bg3035sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018673/bg3035Isup2.hkl
Contains datablock I

CCDC reference: 646637

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.084
  • Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.41 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.94 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 - C31 .. 6.32 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C13 - C14 .. 6.93 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru1 - C31 .. 9.09 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru1 - C32 .. 6.52 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10
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 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Transition metal catalyzed organic transformations involving C—H bond activation have been sought after for decades (Kleiman & Dubeck 1963; Crabtree, 1985; Murai et al., 1993). In this context, Ru and Pd complexes are most often used as catalysts, and substrates for these reactions usually contain directing groups. The proposed mechanism for these reactions involves cleavage of a C—H bond ortho to a directing group and formation of a cyclometalated intermediate (Kakiuchi et al., 2001). However, very few examples have been reported of these intermediates. Herein, we wish to report the structure of a Ru(II) complex derived from the cleavage of a C—H bond in p-methylbenzylidenebenzylamine with Ru3(CO)12, Ru(η2-(C,N)-p-MeC6H3CH=NCH2Ph)2(CO)2 (I).

As shown in Fig. 1 the Ru coordination polyhedron adopts in (I) a distorted octahedral geometry by coordination of two N atoms and two C atoms from two Schiff base molecules, and two cis-disposed carbonyl ligands. The N atoms from the Schiff bases are respectively trans to a carbonyl ligand and an aryl C atom. The Ru—N bond distances are 2.1556 (19)Å and 2.176 (2) Å, respectively, somewhat longer than those of other similar Ru(II) complexes (Cabeza et al., 2001), while Ru—C distances involving carbonyl ligands are normal. The remaining Ru—C bond distances are 2.067 (2)Å and 2.111 (2) Å. Bond angles involving the ruthenium center fall in the range 78.12 (9) (C4—Ru(1)—N(1)) to 167.99 (11)° (C31—Ru(1)—N(2)). The configurations of the two Schiff base molecules are significantly different, with dihedral angles between aromatic ring planes being 73.3 (1)° (for C1 C6 and C10 C15) and 86.4 (1)° (C17 C22 and C25 C30), respectively.

Related literature top

For related literature, see: Cabeza et al. (2001); Crabtree (1985); Kakiuchi et al. (2001); Kleiman & Dubeck (1963); Murai et al. (1993).

Experimental top

The title compound was obtained by refluxing a mixture of Ru3(CO)12 (0.02 mmol) with imine (0.5 mmol) in toluene (2 ml) under a nitrogen atmosphere for 48 h. The product was isolated and purified by silica gel column chromatography. Green block-shaped crystals suitable for X-ray diffraction were grown from hexane.

Refinement top

H atoms were placed in calculated positions and made to ride on their parent atoms, with C—H = 0.95Å for aromatic, 0.99Å for methylene and 0.98Å for methyl H atoms. The latter ones were allowed to rotate around the C—C bond. In all cases, Uiso(H) = 1.2Ueq(C).

Structure description top

Transition metal catalyzed organic transformations involving C—H bond activation have been sought after for decades (Kleiman & Dubeck 1963; Crabtree, 1985; Murai et al., 1993). In this context, Ru and Pd complexes are most often used as catalysts, and substrates for these reactions usually contain directing groups. The proposed mechanism for these reactions involves cleavage of a C—H bond ortho to a directing group and formation of a cyclometalated intermediate (Kakiuchi et al., 2001). However, very few examples have been reported of these intermediates. Herein, we wish to report the structure of a Ru(II) complex derived from the cleavage of a C—H bond in p-methylbenzylidenebenzylamine with Ru3(CO)12, Ru(η2-(C,N)-p-MeC6H3CH=NCH2Ph)2(CO)2 (I).

As shown in Fig. 1 the Ru coordination polyhedron adopts in (I) a distorted octahedral geometry by coordination of two N atoms and two C atoms from two Schiff base molecules, and two cis-disposed carbonyl ligands. The N atoms from the Schiff bases are respectively trans to a carbonyl ligand and an aryl C atom. The Ru—N bond distances are 2.1556 (19)Å and 2.176 (2) Å, respectively, somewhat longer than those of other similar Ru(II) complexes (Cabeza et al., 2001), while Ru—C distances involving carbonyl ligands are normal. The remaining Ru—C bond distances are 2.067 (2)Å and 2.111 (2) Å. Bond angles involving the ruthenium center fall in the range 78.12 (9) (C4—Ru(1)—N(1)) to 167.99 (11)° (C31—Ru(1)—N(2)). The configurations of the two Schiff base molecules are significantly different, with dihedral angles between aromatic ring planes being 73.3 (1)° (for C1 C6 and C10 C15) and 86.4 (1)° (C17 C22 and C25 C30), respectively.

For related literature, see: Cabeza et al. (2001); Crabtree (1985); Kakiuchi et al. (2001); Kleiman & Dubeck (1963); Murai et al. (1993).

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2004); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 30% probability displacement ellipsoids. H atoms have been omitted for clarity.
Bis(2-benzyliminomethyl-5-methylphenyl-κ2C1,N)dicarbonylruthenium(II) top
Crystal data top
[Ru(C15H14N)2(CO)2]F(000) = 1176
Mr = 573.63Dx = 1.384 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 6859 reflections
a = 9.685 (3) Åθ = 2.5–27.5°
b = 16.813 (4) ŵ = 0.60 mm1
c = 17.126 (4) ÅT = 293 K
β = 99.156 (5)°Block, green
V = 2753.3 (12) Å30.33 × 0.20 × 0.16 mm
Z = 4
Data collection top
Rigaku Saturn70 CCD
diffractometer
6290 independent reflections
Radiation source: fine-focus sealed tube5347 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 28.5714 pixels mm-1θmax = 27.5°, θmin = 2.5°
CCD_Profile_fitting scansh = 1212
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2004)
k = 2121
Tmin = 0.827, Tmax = 0.910l = 1822
21246 measured reflections
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) = 0.084H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0427P)2 + 0.4314P]
where P = (Fo2 + 2Fc2)/3
6290 reflections(Δ/σ)max = 0.001
336 parametersΔρmax = 0.85 e Å3
66 restraintsΔρmin = 0.35 e Å3
Crystal data top
[Ru(C15H14N)2(CO)2]V = 2753.3 (12) Å3
Mr = 573.63Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.685 (3) ŵ = 0.60 mm1
b = 16.813 (4) ÅT = 293 K
c = 17.126 (4) Å0.33 × 0.20 × 0.16 mm
β = 99.156 (5)°
Data collection top
Rigaku Saturn70 CCD
diffractometer
6290 independent reflections
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2004)
5347 reflections with I > 2σ(I)
Tmin = 0.827, Tmax = 0.910Rint = 0.028
21246 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03566 restraints
wR(F2) = 0.084H-atom parameters constrained
S = 1.09Δρmax = 0.85 e Å3
6290 reflectionsΔρmin = 0.35 e Å3
336 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
Ru10.666953 (16)0.543113 (10)0.211497 (9)0.03961 (7)
O10.6571 (2)0.66359 (15)0.33920 (13)0.0899 (7)
O20.97164 (18)0.50689 (15)0.28032 (12)0.0752 (6)
N10.5711 (2)0.44267 (12)0.26255 (11)0.0491 (5)
N20.65760 (18)0.47949 (12)0.10133 (10)0.0443 (4)
C10.1693 (3)0.70533 (19)0.07321 (18)0.0735 (8)
H1A0.08580.68970.03630.088*
H1B0.23490.73250.04420.088*
H1C0.14240.74130.11320.088*
C20.2378 (2)0.63257 (16)0.11296 (14)0.0539 (6)
C30.3838 (2)0.62912 (15)0.13376 (13)0.0467 (5)
H3A0.43820.67210.11940.056*
C40.4520 (2)0.56516 (14)0.17458 (13)0.0441 (5)
C50.3664 (2)0.50282 (16)0.19466 (14)0.0502 (5)
C60.2212 (3)0.50428 (19)0.17314 (16)0.0627 (7)
H6A0.16610.46110.18630.075*
C70.1583 (3)0.56926 (19)0.13246 (17)0.0640 (7)
H7A0.05960.57050.11770.077*
C80.4383 (3)0.43938 (16)0.24164 (15)0.0556 (6)
H8A0.38710.39540.25690.067*
C90.6414 (3)0.37917 (15)0.31463 (14)0.0581 (6)
H9A0.73360.36760.29920.070*
H9B0.58460.33000.30700.070*
C100.6618 (3)0.40231 (15)0.40034 (14)0.0568 (6)
C110.7827 (4)0.4365 (2)0.43649 (19)0.0815 (9)
H11A0.85470.44770.40630.098*
C120.8031 (6)0.4554 (2)0.5160 (2)0.1053 (13)
H12A0.88900.47830.54010.126*
C130.7030 (7)0.4417 (2)0.5583 (2)0.1127 (15)
H13A0.71670.45660.61250.135*
C140.5816 (6)0.4068 (3)0.5261 (3)0.1253 (17)
H14A0.51140.39660.55780.150*
C150.5590 (4)0.3853 (3)0.4445 (2)0.0976 (12)
H15A0.47480.35990.42130.117*
C160.8430 (4)0.84485 (18)0.1159 (2)0.0879 (10)
H16A0.81690.87940.06980.106*
H16B0.94480.84550.13160.106*
H16C0.79830.86410.15970.106*
C170.7953 (3)0.76125 (16)0.09517 (18)0.0620 (7)
C180.7899 (3)0.73321 (19)0.01830 (18)0.0692 (8)
H18A0.81170.76790.02180.083*
C190.7533 (3)0.65603 (19)0.00026 (15)0.0632 (7)
H19A0.74910.63720.05240.076*
C200.7220 (2)0.60473 (15)0.05940 (13)0.0484 (5)
C210.7236 (2)0.63084 (14)0.13826 (13)0.0428 (5)
C220.7614 (2)0.70990 (15)0.15326 (15)0.0512 (5)
H22A0.76430.72980.20540.061*
C230.6840 (2)0.52299 (15)0.04390 (13)0.0505 (5)
H23A0.67850.50160.00780.061*
C240.6183 (3)0.39617 (15)0.08596 (14)0.0542 (6)
H24A0.60560.38650.02820.065*
H24B0.52760.38620.10380.065*
C250.7248 (3)0.33834 (15)0.12673 (14)0.0533 (6)
C260.8671 (3)0.35274 (18)0.13351 (17)0.0670 (7)
H26A0.89930.40110.11420.080*
C270.9623 (4)0.2969 (2)0.1684 (2)0.0945 (11)
H27A1.05980.30640.17180.113*
C280.9154 (5)0.2271 (2)0.1983 (2)0.1035 (13)
H28A0.98080.18930.22350.124*
C290.7769 (5)0.2127 (2)0.19186 (19)0.0909 (11)
H29A0.74510.16450.21200.109*
C300.6814 (4)0.26767 (17)0.15608 (17)0.0722 (8)
H30A0.58420.25670.15160.087*
C310.6608 (3)0.61511 (17)0.29255 (14)0.0560 (6)
C320.8588 (2)0.51820 (15)0.25146 (13)0.0490 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.03367 (10)0.04795 (12)0.03712 (11)0.00101 (7)0.00534 (7)0.00166 (7)
O10.0984 (16)0.1024 (18)0.0723 (13)0.0069 (13)0.0236 (12)0.0440 (13)
O20.0395 (10)0.1078 (17)0.0765 (13)0.0074 (10)0.0033 (9)0.0094 (12)
N10.0520 (12)0.0533 (12)0.0433 (10)0.0021 (9)0.0112 (9)0.0027 (8)
N20.0373 (9)0.0542 (11)0.0407 (10)0.0021 (8)0.0044 (7)0.0060 (8)
C10.0550 (16)0.077 (2)0.083 (2)0.0204 (14)0.0055 (14)0.0101 (15)
C20.0405 (12)0.0696 (16)0.0508 (13)0.0089 (11)0.0047 (10)0.0131 (11)
C30.0383 (11)0.0556 (14)0.0460 (12)0.0013 (10)0.0063 (9)0.0079 (10)
C40.0344 (10)0.0577 (13)0.0411 (11)0.0015 (9)0.0088 (9)0.0057 (9)
C50.0401 (12)0.0606 (15)0.0518 (13)0.0072 (11)0.0129 (10)0.0032 (11)
C60.0418 (13)0.0788 (19)0.0696 (17)0.0115 (13)0.0157 (12)0.0039 (14)
C70.0327 (11)0.086 (2)0.0727 (17)0.0002 (12)0.0074 (11)0.0159 (15)
C80.0537 (14)0.0619 (16)0.0539 (14)0.0130 (12)0.0171 (11)0.0017 (11)
C90.0686 (16)0.0514 (15)0.0550 (14)0.0034 (12)0.0125 (12)0.0064 (11)
C100.0706 (16)0.0516 (14)0.0500 (14)0.0111 (12)0.0148 (12)0.0112 (10)
C110.098 (2)0.082 (2)0.0645 (19)0.0137 (19)0.0116 (17)0.0010 (15)
C120.149 (4)0.088 (3)0.074 (2)0.018 (2)0.002 (2)0.0047 (17)
C130.188 (5)0.085 (3)0.065 (2)0.025 (3)0.021 (3)0.0027 (18)
C140.149 (4)0.157 (4)0.086 (3)0.048 (3)0.066 (3)0.041 (3)
C150.084 (2)0.140 (3)0.074 (2)0.017 (2)0.0270 (17)0.031 (2)
C160.083 (2)0.0567 (19)0.127 (3)0.0069 (16)0.025 (2)0.0144 (17)
C170.0410 (13)0.0550 (15)0.089 (2)0.0005 (11)0.0065 (12)0.0140 (13)
C180.0529 (15)0.079 (2)0.0744 (19)0.0042 (14)0.0070 (13)0.0331 (15)
C190.0528 (14)0.086 (2)0.0499 (14)0.0070 (14)0.0045 (11)0.0145 (13)
C200.0350 (11)0.0648 (15)0.0446 (12)0.0007 (10)0.0046 (9)0.0055 (10)
C210.0281 (9)0.0520 (13)0.0477 (12)0.0016 (9)0.0036 (8)0.0043 (9)
C220.0397 (11)0.0519 (14)0.0619 (14)0.0008 (10)0.0074 (10)0.0018 (11)
C230.0430 (12)0.0691 (16)0.0391 (12)0.0019 (11)0.0058 (9)0.0036 (10)
C240.0514 (13)0.0592 (15)0.0512 (13)0.0098 (11)0.0055 (10)0.0122 (11)
C250.0662 (15)0.0485 (13)0.0455 (13)0.0071 (11)0.0095 (11)0.0112 (10)
C260.0646 (16)0.0587 (17)0.0748 (18)0.0008 (13)0.0023 (13)0.0020 (13)
C270.084 (2)0.076 (2)0.114 (3)0.0108 (18)0.0137 (19)0.0072 (19)
C280.141 (4)0.061 (2)0.096 (3)0.021 (2)0.022 (2)0.0041 (17)
C290.143 (3)0.0514 (18)0.073 (2)0.011 (2)0.001 (2)0.0029 (14)
C300.095 (2)0.0563 (17)0.0665 (17)0.0171 (15)0.0172 (15)0.0121 (13)
C310.0477 (13)0.0719 (17)0.0490 (14)0.0028 (12)0.0093 (10)0.0050 (12)
C320.0418 (12)0.0614 (15)0.0446 (12)0.0001 (10)0.0089 (10)0.0025 (10)
Geometric parameters (Å, º) top
Ru1—C311.850 (3)C12—H12A0.9500
Ru1—C321.921 (2)C13—C141.351 (7)
Ru1—C212.066 (2)C13—H13A0.9500
Ru1—C42.110 (2)C14—C151.427 (6)
Ru1—N22.1583 (18)C14—H14A0.9500
Ru1—N12.1763 (19)C15—H15A0.9500
O1—C311.146 (3)C16—C171.504 (4)
O2—C321.142 (3)C16—H16A0.9800
N1—C81.280 (3)C16—H16B0.9800
N1—C91.485 (3)C16—H16C0.9800
N2—C231.284 (3)C17—C181.392 (4)
N2—C241.464 (3)C17—C221.395 (4)
C1—C21.502 (4)C18—C191.368 (4)
C1—H1A0.9800C18—H18A0.9500
C1—H1B0.9800C19—C201.400 (3)
C1—H1C0.9800C19—H19A0.9500
C2—C71.385 (4)C20—C211.418 (3)
C2—C31.403 (3)C20—C231.437 (3)
C3—C41.391 (3)C21—C221.392 (3)
C3—H3A0.9500C22—H22A0.9500
C4—C51.412 (3)C23—H23A0.9500
C5—C61.396 (3)C24—C251.506 (4)
C5—C81.446 (4)C24—H24A0.9900
C6—C71.384 (4)C24—H24B0.9900
C6—H6A0.9500C25—C301.382 (4)
C7—H7A0.9500C25—C261.385 (4)
C8—H8A0.9500C26—C271.384 (4)
C9—C101.501 (4)C26—H26A0.9500
C9—H9A0.9900C27—C281.386 (5)
C9—H9B0.9900C27—H27A0.9500
C10—C111.362 (4)C28—C291.350 (5)
C10—C151.373 (4)C28—H28A0.9500
C11—C121.381 (5)C29—C301.381 (5)
C11—H11A0.9500C29—H29A0.9500
C12—C131.319 (6)C30—H30A0.9500
C31—Ru1—C3291.14 (11)C12—C13—C14121.3 (4)
C31—Ru1—C2191.82 (11)C12—C13—H13A119.3
C32—Ru1—C2192.11 (9)C14—C13—H13A119.3
C31—Ru1—C487.82 (10)C13—C14—C15119.8 (4)
C32—Ru1—C4175.66 (9)C13—C14—H14A120.1
C21—Ru1—C492.13 (8)C15—C14—H14A120.1
C31—Ru1—N2168.09 (10)C10—C15—C14118.4 (4)
C32—Ru1—N296.14 (8)C10—C15—H15A120.8
C21—Ru1—N278.54 (8)C14—C15—H15A120.8
C4—Ru1—N285.58 (8)C17—C16—H16A109.5
C31—Ru1—N198.03 (10)C17—C16—H16B109.5
C32—Ru1—N197.92 (9)H16A—C16—H16B109.5
C21—Ru1—N1165.76 (8)C17—C16—H16C109.5
C4—Ru1—N178.06 (8)H16A—C16—H16C109.5
N2—Ru1—N190.31 (7)H16B—C16—H16C109.5
C8—N1—C9118.8 (2)C18—C17—C22119.2 (3)
C8—N1—Ru1113.26 (16)C18—C17—C16120.2 (3)
C9—N1—Ru1127.94 (16)C22—C17—C16120.6 (3)
C23—N2—C24119.02 (19)C19—C18—C17120.3 (2)
C23—N2—Ru1113.68 (16)C19—C18—H18A119.8
C24—N2—Ru1127.22 (14)C17—C18—H18A119.8
C2—C1—H1A109.5C18—C19—C20120.0 (3)
C2—C1—H1B109.5C18—C19—H19A120.0
H1A—C1—H1B109.5C20—C19—H19A120.0
C2—C1—H1C109.5C19—C20—C21121.9 (2)
H1A—C1—H1C109.5C19—C20—C23122.3 (2)
H1B—C1—H1C109.5C21—C20—C23115.8 (2)
C7—C2—C3118.9 (2)C22—C21—C20115.7 (2)
C7—C2—C1120.8 (2)C22—C21—Ru1131.09 (17)
C3—C2—C1120.2 (2)C20—C21—Ru1113.18 (17)
C4—C3—C2122.6 (2)C21—C22—C17123.0 (2)
C4—C3—H3A118.7C21—C22—H22A118.5
C2—C3—H3A118.7C17—C22—H22A118.5
C3—C4—C5116.5 (2)N2—C23—C20118.7 (2)
C3—C4—Ru1130.81 (17)N2—C23—H23A120.7
C5—C4—Ru1112.71 (17)C20—C23—H23A120.7
C6—C5—C4121.9 (2)N2—C24—C25113.28 (19)
C6—C5—C8122.4 (2)N2—C24—H24A108.9
C4—C5—C8115.7 (2)C25—C24—H24A108.9
C7—C6—C5119.4 (3)N2—C24—H24B108.9
C7—C6—H6A120.3C25—C24—H24B108.9
C5—C6—H6A120.3H24A—C24—H24B107.7
C6—C7—C2120.7 (2)C30—C25—C26118.4 (3)
C6—C7—H7A119.6C30—C25—C24119.9 (3)
C2—C7—H7A119.6C26—C25—C24121.7 (2)
N1—C8—C5119.8 (2)C27—C26—C25120.2 (3)
N1—C8—H8A120.1C27—C26—H26A119.9
C5—C8—H8A120.1C25—C26—H26A119.9
N1—C9—C10112.2 (2)C26—C27—C28120.0 (4)
N1—C9—H9A109.2C26—C27—H27A120.0
C10—C9—H9A109.2C28—C27—H27A120.0
N1—C9—H9B109.2C29—C28—C27120.1 (3)
C10—C9—H9B109.2C29—C28—H28A120.0
H9A—C9—H9B107.9C27—C28—H28A120.0
C11—C10—C15118.9 (3)C28—C29—C30120.2 (3)
C11—C10—C9121.6 (3)C28—C29—H29A119.9
C15—C10—C9119.4 (3)C30—C29—H29A119.9
C10—C11—C12121.5 (4)C29—C30—C25121.1 (3)
C10—C11—H11A119.2C29—C30—H30A119.5
C12—C11—H11A119.2C25—C30—H30A119.5
C13—C12—C11119.9 (4)O1—C31—Ru1175.5 (3)
C13—C12—H12A120.0O2—C32—Ru1174.6 (2)
C11—C12—H12A120.0

Experimental details

Crystal data
Chemical formula[Ru(C15H14N)2(CO)2]
Mr573.63
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)9.685 (3), 16.813 (4), 17.126 (4)
β (°) 99.156 (5)
V3)2753.3 (12)
Z4
Radiation typeMo Kα
µ (mm1)0.60
Crystal size (mm)0.33 × 0.20 × 0.16
Data collection
DiffractometerRigaku Saturn70 CCD
Absorption correctionMulti-scan
(CrystalClear; Rigaku/MSC, 2004)
Tmin, Tmax0.827, 0.910
No. of measured, independent and
observed [I > 2σ(I)] reflections
21246, 6290, 5347
Rint0.028
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.035, 0.084, 1.09
No. of reflections6290
No. of parameters336
No. of restraints66
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.85, 0.35

Computer programs: CrystalClear (Rigaku/MSC, 2004), CrystalClear, SHELXTL (Sheldrick, 1997), SHELXTL.

 

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