trans-trans-trans-Bis­(benzyl isocyanide-κC)­di­chloro­bis­(tri­phenyl­phosphine-κP)­ruthenium(II) di­chloro­methane solvate

Look, J.L.; Horwood, O.P.M.; Levendis, D.C.; Coville, N.J.

doi:10.1107/S1600536805005052

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trans-trans-trans-Bis(benzyl isocyanide-κC)dichlorobis(triphenylphosphine-κP)ruthenium(II) dichloromethane solvate

J. L. Look, O. P. M. Horwood, D. C. Levendis and N. J. Coville

The title compound, [RuCl₂(C₈H₇N)₂(C₁₈H₁₅P)₂]·CH₂Cl₂, exhibits the regular octahedral geometry expected for a six-coordinate ruthenium(II) complex. There are two crystallographically independent halves of organometallic molecules in the asymmetric unit, with each metal atom residing on an inversion centre.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805005052/hg6141sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805005052/hg6141Isup2.hkl Contains datablock I

CCDC reference: 269787

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.050
wR factor = 0.132
Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT214_ALERT_2_B Atom C3      (Anion/Solvent) ADP max/min Ratio         5.20 prolat

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.56 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ru2    -   C2      ..       6.54 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C21
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C215
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         C3

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 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
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; 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.

trans-trans-trans-(Dibenzylisocyanide-κC)dichlorobis(triphenylphosphine- κP)ruthenium(II) dichloromethane hemisolvate top

Crystal data top

[RuCl₂(C₈H₇N)₂(C₁₈H₁₅P)₂]·CH₂Cl₂	Z = 2
M_r = 1015.73	F(000) = 1040
Triclinic, P1	D_x = 1.400 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 13.119 (2) Å	Cell parameters from 983 reflections
b = 13.314 (2) Å	θ = 2.4–25.6°
c = 14.918 (3) Å	µ = 0.65 mm⁻¹
α = 98.917 (4)°	T = 293 K
β = 90.842 (4)°	Irregular, yellow
γ = 110.201 (4)°	0.40 × 0.26 × 0.14 mm
V = 2409.2 (7) Å³

Data collection top

Bruker SMART CCD area-detector diffractometer	11613 independent reflections
Radiation source: fine-focus sealed tube	7270 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
φ and ω scans	θ_max = 28.3°, θ_min = 1.4°
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 1999)	h = −13→17
T_min = 0.781, T_max = 0.914	k = −17→16
16926 measured reflections	l = −19→19

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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.132	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.0596P)²] where P = (F_o² + 2F_c²)/3
11613 reflections	(Δ/σ)_max = 0.001
562 parameters	Δρ_max = 0.82 e Å⁻³
0 restraints	Δρ_min = −0.90 e Å⁻³

Special details top

Experimental. Crystal disintegrates with loss of solvent at 318 K.

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
Ru1	0.0000	0.5000	0.0000	0.02414 (11)
Ru2	0.5000	0.5000	0.5000	0.02765 (11)
P1	0.02506 (8)	0.68770 (7)	0.04169 (6)	0.0284 (2)
Cl1	0.16828 (8)	0.53343 (8)	0.08837 (7)	0.0448 (3)
Cl2	0.33339 (8)	0.47812 (9)	0.57612 (7)	0.0474 (3)
P2	0.46795 (8)	0.30983 (8)	0.48766 (7)	0.0332 (2)
N1	0.1236 (3)	0.5447 (2)	−0.1768 (2)	0.0352 (7)
C121	−0.0349 (3)	0.7506 (3)	−0.0358 (2)	0.0311 (8)
N2	0.3831 (3)	0.4625 (3)	0.3061 (2)	0.0418 (8)
C111	0.1641 (3)	0.7883 (3)	0.0591 (2)	0.0331 (8)
C231	0.5248 (3)	0.2434 (3)	0.3939 (3)	0.0405 (9)
C131	−0.0346 (3)	0.7133 (3)	0.1496 (2)	0.0333 (8)
C22	0.4185 (3)	0.4240 (4)	0.1457 (3)	0.0444 (10)
C126	−0.0421 (3)	0.7139 (3)	−0.1293 (3)	0.0410 (10)
H126	−0.0206	0.6556	−0.1513	0.049*
C221	0.5263 (4)	0.2795 (3)	0.5881 (3)	0.0406 (10)
C21	0.3452 (4)	0.4542 (4)	0.2139 (3)	0.0585 (13)
H21A	0.3404	0.5232	0.2054	0.070*
H21B	0.2726	0.3999	0.2023	0.070*
C236	0.5226 (3)	0.2716 (4)	0.3086 (3)	0.0481 (11)
H236	0.5009	0.3297	0.3017	0.058*
C212	0.2424 (3)	0.2354 (3)	0.4389 (3)	0.0411 (9)
H212	0.2539	0.3067	0.4320	0.049*
C132	−0.1442 (4)	0.6972 (3)	0.1502 (3)	0.0478 (11)
H132	−0.1865	0.6801	0.0956	0.057*
C125	−0.0811 (4)	0.7639 (4)	−0.1899 (3)	0.0505 (11)
H125	−0.0845	0.7395	−0.2521	0.061*
C114	0.3728 (4)	0.9447 (4)	0.0738 (3)	0.0615 (13)
H114	0.4422	0.9969	0.0780	0.074*
C112	0.2472 (3)	0.7681 (3)	0.0116 (3)	0.0462 (10)
H112	0.2333	0.7013	−0.0256	0.055*
C124	−0.1148 (4)	0.8492 (4)	−0.1586 (3)	0.0572 (13)
H124	−0.1424	0.8814	−0.1993	0.069*
C211	0.3276 (3)	0.2098 (3)	0.4703 (3)	0.0423 (10)
C12	0.0950 (3)	0.5867 (3)	−0.3270 (3)	0.0412 (10)
C113	0.3507 (4)	0.8462 (4)	0.0191 (3)	0.0538 (12)
H113	0.4054	0.8315	−0.0132	0.065*
C17	−0.0166 (4)	0.5373 (4)	−0.3314 (3)	0.0512 (11)
H17	−0.0482	0.4917	−0.2903	0.061*
C2	0.4231 (3)	0.4747 (3)	0.3785 (3)	0.0340 (8)
C11	0.1700 (3)	0.5643 (4)	−0.2615 (3)	0.0471 (11)
H11A	0.1868	0.5016	−0.2892	0.057*
H11B	0.2377	0.6260	−0.2499	0.057*
C122	−0.0673 (4)	0.8385 (3)	−0.0057 (3)	0.0436 (10)
H122	−0.0618	0.8653	0.0562	0.052*
C115	0.2923 (4)	0.9669 (4)	0.1228 (4)	0.0617 (13)
H115	0.3076	1.0332	0.1613	0.074*
C136	0.0263 (4)	0.7367 (4)	0.2322 (3)	0.0502 (11)
H136	0.0999	0.7461	0.2329	0.060*
C134	−0.1312 (5)	0.7316 (4)	0.3131 (4)	0.0688 (15)
H134	−0.1634	0.7389	0.3677	0.083*
C213	0.1395 (4)	0.1573 (4)	0.4172 (3)	0.0552 (12)
H213	0.0826	0.1768	0.3971	0.066*
C1	0.0800 (3)	0.5291 (3)	−0.1116 (2)	0.0292 (8)
C23	0.5301 (4)	0.4674 (4)	0.1609 (3)	0.0582 (12)
H23	0.5618	0.5117	0.2159	0.070*
C123	−0.1075 (4)	0.8867 (4)	−0.0665 (3)	0.0540 (12)
H123	−0.1297	0.9447	−0.0451	0.065*
C27	0.3727 (4)	0.3562 (4)	0.0654 (3)	0.0629 (13)
H27	0.2974	0.3248	0.0553	0.075*
C214	0.1211 (4)	0.0512 (5)	0.4252 (4)	0.0792 (17)
H214	0.0526	−0.0017	0.4095	0.095*
C225	0.6870 (5)	0.2880 (5)	0.6733 (4)	0.0762 (16)
H225	0.7620	0.3044	0.6781	0.091*
C235	0.5519 (4)	0.2160 (4)	0.2332 (3)	0.0639 (14)
H235	0.5495	0.2365	0.1766	0.077*
C16	−0.0828 (4)	0.5551 (4)	−0.3969 (3)	0.0626 (13)
H16	−0.1580	0.5208	−0.3995	0.075*
C226	0.6383 (4)	0.3044 (4)	0.5977 (3)	0.0555 (12)
H226	0.6810	0.3327	0.5520	0.067*
C135	−0.0219 (5)	0.7459 (4)	0.3129 (3)	0.0712 (16)
H135	0.0196	0.7620	0.3678	0.085*
C116	0.1884 (4)	0.8890 (3)	0.1141 (3)	0.0484 (11)
H116	0.1337	0.9047	0.1457	0.058*
C232	0.5573 (4)	0.1557 (4)	0.4017 (4)	0.0651 (14)
H232	0.5591	0.1342	0.4580	0.078*
C15	−0.0376 (5)	0.6221 (5)	−0.4568 (3)	0.0710 (16)
H15	−0.0818	0.6345	−0.5000	0.085*
C133	−0.1913 (4)	0.7067 (4)	0.2322 (3)	0.0642 (14)
H133	−0.2653	0.6958	0.2319	0.077*
C234	0.5843 (5)	0.1310 (5)	0.2422 (4)	0.0765 (17)
H234	0.6046	0.0937	0.1918	0.092*
C24	0.5953 (4)	0.4450 (4)	0.0940 (4)	0.0673 (14)
H24	0.6707	0.4748	0.1043	0.081*
C233	0.5870 (5)	0.1003 (4)	0.3259 (4)	0.0817 (18)
H233	0.6089	0.0420	0.3317	0.098*
C216	0.3073 (4)	0.1023 (4)	0.4789 (4)	0.0810 (18)
H216	0.3634	0.0824	0.5000	0.097*
C223	0.5157 (6)	0.2253 (5)	0.7355 (4)	0.0859 (19)
H223	0.4742	0.1992	0.7825	0.103*
C13	0.1401 (4)	0.6549 (4)	−0.3882 (3)	0.0594 (13)
H13	0.2153	0.6895	−0.3856	0.071*
C25	0.5492 (5)	0.3793 (5)	0.0128 (4)	0.0712 (16)
H25	0.5929	0.3655	−0.0325	0.085*
C224	0.6261 (6)	0.2475 (5)	0.7416 (4)	0.0833 (19)
H224	0.6593	0.2351	0.7922	0.100*
C14	0.0746 (5)	0.6722 (5)	−0.4532 (3)	0.0752 (17)
H14	0.1059	0.7176	−0.4945	0.090*
C222	0.4654 (4)	0.2418 (4)	0.6584 (3)	0.0611 (13)
H222	0.3908	0.2274	0.6547	0.073*
C215	0.2049 (5)	0.0248 (5)	0.4565 (5)	0.108 (3)
H215	0.1929	−0.0467	0.4630	0.130*
C26	0.4390 (5)	0.3346 (5)	−0.0004 (4)	0.0797 (17)
H26	0.4075	0.2887	−0.0548	0.096*
Cl31	0.7316 (3)	0.9530 (3)	0.1267 (2)	0.1826 (12)
Cl32	0.8382 (3)	1.0069 (3)	0.3028 (3)	0.251 (2)
C3	0.8262 (7)	1.0549 (8)	0.2023 (14)	0.353 (13)
H3A	0.8034	1.1173	0.2149	0.424*
H3B	0.8962	1.0773	0.1761	0.424*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ru1	0.0238 (2)	0.0265 (2)	0.0236 (2)	0.01002 (18)	0.00164 (16)	0.00585 (16)
Ru2	0.0255 (2)	0.0336 (2)	0.0248 (2)	0.01144 (19)	0.00306 (16)	0.00538 (17)
P1	0.0288 (5)	0.0277 (5)	0.0299 (5)	0.0107 (4)	0.0009 (4)	0.0063 (4)
Cl1	0.0331 (5)	0.0484 (6)	0.0525 (6)	0.0109 (5)	−0.0101 (4)	0.0171 (5)
Cl2	0.0333 (5)	0.0524 (6)	0.0488 (6)	0.0097 (5)	0.0145 (4)	−0.0021 (5)
P2	0.0309 (5)	0.0346 (6)	0.0351 (5)	0.0125 (5)	0.0021 (4)	0.0066 (4)
N1	0.0373 (19)	0.0370 (18)	0.0321 (17)	0.0131 (15)	0.0074 (14)	0.0082 (14)
C121	0.029 (2)	0.030 (2)	0.035 (2)	0.0097 (16)	−0.0001 (15)	0.0082 (16)
N2	0.044 (2)	0.050 (2)	0.0330 (19)	0.0186 (17)	−0.0014 (15)	0.0051 (16)
C111	0.033 (2)	0.032 (2)	0.033 (2)	0.0094 (17)	−0.0031 (16)	0.0073 (16)
C231	0.035 (2)	0.040 (2)	0.047 (2)	0.0159 (19)	0.0029 (18)	−0.0009 (18)
C131	0.043 (2)	0.0258 (19)	0.033 (2)	0.0152 (17)	0.0075 (17)	0.0031 (16)
C22	0.045 (3)	0.059 (3)	0.033 (2)	0.019 (2)	−0.0018 (18)	0.016 (2)
C126	0.051 (3)	0.040 (2)	0.037 (2)	0.022 (2)	0.0014 (19)	0.0102 (18)
C221	0.049 (3)	0.036 (2)	0.039 (2)	0.017 (2)	0.0003 (19)	0.0095 (18)
C21	0.051 (3)	0.094 (4)	0.038 (2)	0.035 (3)	−0.008 (2)	0.009 (2)
C236	0.046 (3)	0.057 (3)	0.040 (2)	0.023 (2)	0.003 (2)	−0.006 (2)
C212	0.039 (2)	0.042 (2)	0.040 (2)	0.011 (2)	−0.0007 (18)	0.0060 (18)
C132	0.047 (3)	0.049 (3)	0.047 (3)	0.015 (2)	0.009 (2)	0.007 (2)
C125	0.067 (3)	0.052 (3)	0.038 (2)	0.026 (2)	−0.002 (2)	0.013 (2)
C114	0.043 (3)	0.047 (3)	0.078 (4)	−0.004 (2)	0.003 (2)	0.008 (3)
C112	0.041 (2)	0.044 (3)	0.045 (3)	0.004 (2)	0.0047 (19)	0.007 (2)
C124	0.074 (4)	0.056 (3)	0.056 (3)	0.034 (3)	−0.001 (2)	0.026 (2)
C211	0.037 (2)	0.036 (2)	0.051 (3)	0.0091 (19)	0.0051 (19)	0.0074 (19)
C12	0.048 (3)	0.051 (3)	0.030 (2)	0.023 (2)	0.0082 (18)	0.0093 (18)
C113	0.037 (2)	0.058 (3)	0.056 (3)	0.003 (2)	0.008 (2)	0.009 (2)
C17	0.048 (3)	0.053 (3)	0.051 (3)	0.016 (2)	0.004 (2)	0.009 (2)
C2	0.034 (2)	0.034 (2)	0.038 (2)	0.0150 (18)	0.0052 (17)	0.0073 (17)
C11	0.044 (3)	0.067 (3)	0.036 (2)	0.021 (2)	0.0159 (19)	0.023 (2)
C122	0.058 (3)	0.039 (2)	0.039 (2)	0.025 (2)	−0.0042 (19)	0.0042 (18)
C115	0.049 (3)	0.037 (3)	0.086 (4)	0.006 (2)	−0.008 (3)	−0.007 (2)
C136	0.061 (3)	0.056 (3)	0.036 (2)	0.022 (2)	0.001 (2)	0.012 (2)
C134	0.092 (4)	0.062 (3)	0.051 (3)	0.026 (3)	0.031 (3)	0.009 (3)
C213	0.039 (3)	0.063 (3)	0.055 (3)	0.009 (2)	−0.005 (2)	0.005 (2)
C1	0.031 (2)	0.0291 (19)	0.0308 (19)	0.0142 (16)	0.0019 (15)	0.0051 (15)
C23	0.046 (3)	0.067 (3)	0.056 (3)	0.013 (3)	−0.002 (2)	0.011 (2)
C123	0.069 (3)	0.044 (3)	0.064 (3)	0.037 (3)	0.002 (2)	0.014 (2)
C27	0.053 (3)	0.080 (4)	0.042 (3)	0.013 (3)	−0.006 (2)	−0.003 (2)
C214	0.046 (3)	0.067 (4)	0.108 (5)	−0.003 (3)	−0.012 (3)	0.022 (3)
C225	0.064 (4)	0.087 (4)	0.081 (4)	0.027 (3)	−0.024 (3)	0.025 (3)
C235	0.069 (3)	0.073 (4)	0.047 (3)	0.031 (3)	0.004 (2)	−0.009 (2)
C16	0.057 (3)	0.072 (4)	0.059 (3)	0.031 (3)	−0.010 (2)	−0.004 (3)
C226	0.047 (3)	0.062 (3)	0.057 (3)	0.018 (2)	−0.006 (2)	0.015 (2)
C135	0.104 (5)	0.067 (4)	0.038 (3)	0.023 (3)	−0.006 (3)	0.012 (2)
C116	0.044 (3)	0.035 (2)	0.063 (3)	0.015 (2)	0.002 (2)	0.001 (2)
C232	0.081 (4)	0.061 (3)	0.066 (3)	0.044 (3)	0.008 (3)	0.004 (3)
C15	0.096 (5)	0.086 (4)	0.050 (3)	0.057 (4)	−0.004 (3)	0.010 (3)
C133	0.059 (3)	0.072 (3)	0.064 (3)	0.024 (3)	0.030 (3)	0.013 (3)
C234	0.073 (4)	0.084 (4)	0.069 (4)	0.042 (3)	−0.004 (3)	−0.029 (3)
C24	0.050 (3)	0.087 (4)	0.073 (4)	0.025 (3)	0.012 (3)	0.033 (3)
C233	0.095 (5)	0.068 (4)	0.091 (5)	0.055 (4)	−0.007 (4)	−0.018 (3)
C216	0.050 (3)	0.046 (3)	0.143 (6)	0.008 (3)	−0.014 (3)	0.026 (3)
C223	0.121 (6)	0.085 (4)	0.057 (4)	0.033 (4)	0.012 (4)	0.034 (3)
C13	0.060 (3)	0.073 (3)	0.050 (3)	0.023 (3)	0.009 (2)	0.022 (2)
C25	0.083 (4)	0.092 (4)	0.060 (4)	0.052 (4)	0.025 (3)	0.025 (3)
C224	0.106 (5)	0.073 (4)	0.074 (4)	0.032 (4)	−0.030 (4)	0.021 (3)
C14	0.101 (5)	0.089 (4)	0.054 (3)	0.045 (4)	0.013 (3)	0.039 (3)
C222	0.067 (3)	0.068 (3)	0.051 (3)	0.024 (3)	0.005 (2)	0.019 (2)
C215	0.066 (4)	0.049 (4)	0.197 (8)	−0.002 (3)	−0.020 (5)	0.040 (4)
C26	0.098 (5)	0.100 (5)	0.041 (3)	0.041 (4)	0.003 (3)	−0.003 (3)
Cl31	0.234 (3)	0.196 (3)	0.164 (2)	0.129 (3)	0.086 (2)	0.031 (2)
Cl32	0.180 (3)	0.171 (3)	0.388 (6)	0.059 (3)	−0.112 (4)	0.023 (3)
C3	0.072 (7)	0.132 (9)	0.91 (4)	0.039 (6)	0.163 (14)	0.241 (17)

Geometric parameters (Å, º) top

Ru1—C1ⁱ	1.997 (3)	C17—C16	1.398 (6)
Ru1—C1	1.997 (3)	C17—H17	0.9300
Ru1—P1	2.3842 (10)	C11—H11A	0.9700
Ru1—P1ⁱ	2.3842 (10)	C11—H11B	0.9700
Ru1—Cl1ⁱ	2.4215 (10)	C122—C123	1.383 (5)
Ru1—Cl1	2.4215 (10)	C122—H122	0.9300
Ru2—C2ⁱⁱ	1.985 (4)	C115—C116	1.388 (6)
Ru2—C2	1.985 (4)	C115—H115	0.9300
Ru2—P2ⁱⁱ	2.3956 (11)	C136—C135	1.376 (6)
Ru2—P2	2.3956 (11)	C136—H136	0.9300
Ru2—Cl2ⁱⁱ	2.4264 (10)	C134—C133	1.363 (7)
Ru2—Cl2	2.4264 (10)	C134—C135	1.380 (8)
P1—C131	1.836 (4)	C134—H134	0.9300
P1—C111	1.838 (4)	C213—C214	1.373 (7)
P1—C121	1.839 (4)	C213—H213	0.9300
P2—C221	1.833 (4)	C23—C24	1.387 (7)
P2—C231	1.843 (4)	C23—H23	0.9300
P2—C211	1.848 (4)	C123—H123	0.9300
N1—C1	1.146 (4)	C27—C26	1.384 (7)
N1—C11	1.432 (4)	C27—H27	0.9300
C121—C122	1.392 (5)	C214—C215	1.361 (7)
C121—C126	1.396 (5)	C214—H214	0.9300
N2—C2	1.156 (5)	C225—C224	1.365 (8)
N2—C21	1.431 (5)	C225—C226	1.371 (6)
C111—C116	1.389 (5)	C225—H225	0.9300
C111—C112	1.389 (5)	C235—C234	1.363 (7)
C231—C236	1.384 (6)	C235—H235	0.9300
C231—C232	1.395 (6)	C16—C15	1.358 (7)
C131—C132	1.379 (6)	C16—H16	0.9300
C131—C136	1.390 (6)	C226—H226	0.9300
C22—C27	1.370 (6)	C135—H135	0.9300
C22—C23	1.377 (6)	C116—H116	0.9300
C22—C21	1.513 (6)	C232—C233	1.389 (7)
C126—C125	1.389 (5)	C232—H232	0.9300
C126—H126	0.9300	C15—C14	1.387 (8)
C221—C222	1.379 (6)	C15—H15	0.9300
C221—C226	1.390 (6)	C133—H133	0.9300
C21—H21A	0.9700	C234—C233	1.376 (8)
C21—H21B	0.9700	C234—H234	0.9300
C236—C235	1.382 (6)	C24—C25	1.372 (7)
C236—H236	0.9300	C24—H24	0.9300
C212—C211	1.373 (5)	C233—H233	0.9300
C212—C213	1.386 (6)	C216—C215	1.380 (7)
C212—H212	0.9300	C216—H216	0.9300
C132—C133	1.386 (6)	C223—C224	1.374 (8)
C132—H132	0.9300	C223—C222	1.400 (7)
C125—C124	1.376 (6)	C223—H223	0.9300
C125—H125	0.9300	C13—C14	1.384 (7)
C114—C113	1.367 (6)	C13—H13	0.9300
C114—C115	1.381 (6)	C25—C26	1.358 (8)
C114—H114	0.9300	C25—H25	0.9300
C112—C113	1.386 (6)	C224—H224	0.9300
C112—H112	0.9300	C14—H14	0.9300
C124—C123	1.376 (6)	C222—H222	0.9300
C124—H124	0.9300	C215—H215	0.9300
C211—C216	1.390 (6)	C26—H26	0.9300
C12—C17	1.378 (6)	Cl31—C3	1.724 (16)
C12—C13	1.382 (6)	Cl32—C3	1.744 (18)
C12—C11	1.509 (6)	C3—H3A	0.9700
C113—H113	0.9300	C3—H3B	0.9700

C1ⁱ—Ru1—C1	180.0 (2)	N2—C2—Ru2	176.7 (3)
C1ⁱ—Ru1—P1	89.21 (10)	N1—C11—C12	112.6 (3)
C1—Ru1—P1	90.79 (10)	N1—C11—H11A	109.1
C1ⁱ—Ru1—P1ⁱ	90.79 (10)	C12—C11—H11A	109.1
C1—Ru1—P1ⁱ	89.21 (10)	N1—C11—H11B	109.1
P1—Ru1—P1ⁱ	180.0	C12—C11—H11B	109.1
C1ⁱ—Ru1—Cl1ⁱ	91.10 (11)	H11A—C11—H11B	107.8
C1—Ru1—Cl1ⁱ	88.90 (11)	C123—C122—C121	121.1 (4)
P1—Ru1—Cl1ⁱ	91.21 (3)	C123—C122—H122	119.5
P1ⁱ—Ru1—Cl1ⁱ	88.79 (3)	C121—C122—H122	119.5
C1ⁱ—Ru1—Cl1	88.90 (11)	C114—C115—C116	119.1 (4)
C1—Ru1—Cl1	91.10 (11)	C114—C115—H115	120.4
P1—Ru1—Cl1	88.79 (3)	C116—C115—H115	120.4
P1ⁱ—Ru1—Cl1	91.21 (3)	C135—C136—C131	120.3 (5)
Cl1ⁱ—Ru1—Cl1	180.00 (6)	C135—C136—H136	119.8
C2ⁱⁱ—Ru2—C2	180.000 (1)	C131—C136—H136	119.8
C2ⁱⁱ—Ru2—P2ⁱⁱ	90.68 (11)	C133—C134—C135	119.0 (5)
C2—Ru2—P2ⁱⁱ	89.32 (11)	C133—C134—H134	120.5
C2ⁱⁱ—Ru2—P2	89.32 (11)	C135—C134—H134	120.5
C2—Ru2—P2	90.68 (11)	C214—C213—C212	120.3 (5)
P2ⁱⁱ—Ru2—P2	180.0	C214—C213—H213	119.8
C2ⁱⁱ—Ru2—Cl2ⁱⁱ	92.08 (11)	C212—C213—H213	119.8
C2—Ru2—Cl2ⁱⁱ	87.92 (11)	N1—C1—Ru1	178.4 (3)
P2ⁱⁱ—Ru2—Cl2ⁱⁱ	90.66 (3)	C22—C23—C24	120.0 (5)
P2—Ru2—Cl2ⁱⁱ	89.34 (3)	C22—C23—H23	120.0
C2ⁱⁱ—Ru2—Cl2	87.92 (11)	C24—C23—H23	120.0
C2—Ru2—Cl2	92.08 (11)	C124—C123—C122	120.3 (4)
P2ⁱⁱ—Ru2—Cl2	89.34 (3)	C124—C123—H123	119.8
P2—Ru2—Cl2	90.66 (3)	C122—C123—H123	119.8
Cl2ⁱⁱ—Ru2—Cl2	180.0	C22—C27—C26	119.7 (5)
C131—P1—C111	103.59 (18)	C22—C27—H27	120.1
C131—P1—C121	103.42 (17)	C26—C27—H27	120.1
C111—P1—C121	99.15 (16)	C215—C214—C213	118.9 (5)
C131—P1—Ru1	111.08 (12)	C215—C214—H214	120.5
C111—P1—Ru1	119.15 (12)	C213—C214—H214	120.5
C121—P1—Ru1	118.28 (12)	C224—C225—C226	120.4 (5)
C221—P2—C231	102.19 (19)	C224—C225—H225	119.8
C221—P2—C211	104.18 (19)	C226—C225—H225	119.8
C231—P2—C211	96.92 (19)	C234—C235—C236	119.7 (5)
C221—P2—Ru2	111.68 (13)	C234—C235—H235	120.1
C231—P2—Ru2	118.77 (13)	C236—C235—H235	120.1
C211—P2—Ru2	120.45 (13)	C15—C16—C17	120.2 (5)
C1—N1—C11	175.3 (4)	C15—C16—H16	119.9
C122—C121—C126	118.0 (3)	C17—C16—H16	119.9
C122—C121—P1	122.8 (3)	C225—C226—C221	121.2 (5)
C126—C121—P1	119.1 (3)	C225—C226—H226	119.4
C2—N2—C21	173.6 (4)	C221—C226—H226	119.4
C116—C111—C112	117.7 (4)	C136—C135—C134	120.7 (5)
C116—C111—P1	122.0 (3)	C136—C135—H135	119.7
C112—C111—P1	120.2 (3)	C134—C135—H135	119.7
C236—C231—C232	117.6 (4)	C115—C116—C111	121.6 (4)
C236—C231—P2	119.2 (3)	C115—C116—H116	119.2
C232—C231—P2	122.7 (3)	C111—C116—H116	119.2
C132—C131—C136	118.8 (4)	C233—C232—C231	120.3 (5)
C132—C131—P1	120.0 (3)	C233—C232—H232	119.8
C136—C131—P1	120.8 (3)	C231—C232—H232	119.8
C27—C22—C23	119.5 (4)	C16—C15—C14	119.7 (5)
C27—C22—C21	119.2 (4)	C16—C15—H15	120.1
C23—C22—C21	121.3 (4)	C14—C15—H15	120.1
C125—C126—C121	120.5 (4)	C134—C133—C132	121.2 (5)
C125—C126—H126	119.8	C134—C133—H133	119.4
C121—C126—H126	119.8	C132—C133—H133	119.4
C222—C221—C226	118.2 (4)	C235—C234—C233	120.0 (5)
C222—C221—P2	122.9 (4)	C235—C234—H234	120.0
C226—C221—P2	118.7 (3)	C233—C234—H234	120.0
N2—C21—C22	112.9 (3)	C25—C24—C23	120.4 (5)
N2—C21—H21A	109.0	C25—C24—H24	119.8
C22—C21—H21A	109.0	C23—C24—H24	119.8
N2—C21—H21B	109.0	C234—C233—C232	120.4 (5)
C22—C21—H21B	109.0	C234—C233—H233	119.8
H21A—C21—H21B	107.8	C232—C233—H233	119.8
C235—C236—C231	121.9 (4)	C215—C216—C211	120.8 (5)
C235—C236—H236	119.1	C215—C216—H216	119.6
C231—C236—H236	119.1	C211—C216—H216	119.6
C211—C212—C213	121.4 (4)	C224—C223—C222	120.1 (5)
C211—C212—H212	119.3	C224—C223—H223	120.0
C213—C212—H212	119.3	C222—C223—H223	120.0
C131—C132—C133	120.1 (4)	C12—C13—C14	120.6 (5)
C131—C132—H132	120.0	C12—C13—H13	119.7
C133—C132—H132	120.0	C14—C13—H13	119.7
C124—C125—C126	120.6 (4)	C26—C25—C24	119.2 (5)
C124—C125—H125	119.7	C26—C25—H25	120.4
C126—C125—H125	119.7	C24—C25—H25	120.4
C113—C114—C115	120.2 (4)	C225—C224—C223	119.8 (5)
C113—C114—H114	119.9	C225—C224—H224	120.1
C115—C114—H114	119.9	C223—C224—H224	120.1
C113—C112—C111	120.9 (4)	C13—C14—C15	120.1 (5)
C113—C112—H112	119.6	C13—C14—H14	119.9
C111—C112—H112	119.6	C15—C14—H14	119.9
C125—C124—C123	119.6 (4)	C221—C222—C223	120.2 (5)
C125—C124—H124	120.2	C221—C222—H222	119.9
C123—C124—H124	120.2	C223—C222—H222	119.9
C212—C211—C216	117.5 (4)	C214—C215—C216	121.0 (5)
C212—C211—P2	121.6 (3)	C214—C215—H215	119.5
C216—C211—P2	120.5 (3)	C216—C215—H215	119.5
C17—C12—C13	118.7 (4)	C25—C26—C27	121.2 (5)
C17—C12—C11	122.5 (4)	C25—C26—H26	119.4
C13—C12—C11	118.7 (4)	C27—C26—H26	119.4
C114—C113—C112	120.4 (4)	Cl31—C3—Cl32	109.1 (5)
C114—C113—H113	119.8	Cl31—C3—H3A	109.9
C112—C113—H113	119.8	Cl32—C3—H3A	109.9
C12—C17—C16	120.7 (4)	Cl31—C3—H3B	109.9
C12—C17—H17	119.7	Cl32—C3—H3B	109.9
C16—C17—H17	119.7	H3A—C3—H3B	108.3

C1ⁱ—Ru1—P1—C131	1.07 (17)	P1—C111—C112—C113	175.4 (3)
C1—Ru1—P1—C131	−178.93 (17)	C126—C125—C124—C123	1.4 (7)
Cl1ⁱ—Ru1—P1—C131	92.16 (14)	C213—C212—C211—C216	0.5 (7)
Cl1—Ru1—P1—C131	−87.84 (14)	C213—C212—C211—P2	173.4 (3)
C1ⁱ—Ru1—P1—C111	121.29 (17)	C221—P2—C211—C212	144.8 (3)
C1—Ru1—P1—C111	−58.71 (17)	C231—P2—C211—C212	−110.7 (4)
Cl1ⁱ—Ru1—P1—C111	−147.62 (14)	Ru2—P2—C211—C212	18.6 (4)
Cl1—Ru1—P1—C111	32.38 (14)	C221—P2—C211—C216	−42.5 (5)
C1ⁱ—Ru1—P1—C121	−118.25 (17)	C231—P2—C211—C216	62.0 (4)
C1—Ru1—P1—C121	61.75 (17)	Ru2—P2—C211—C216	−168.7 (4)
Cl1ⁱ—Ru1—P1—C121	−27.17 (14)	C115—C114—C113—C112	0.6 (8)
Cl1—Ru1—P1—C121	152.83 (14)	C111—C112—C113—C114	0.2 (7)
C2ⁱⁱ—Ru2—P2—C221	−0.56 (18)	C13—C12—C17—C16	0.6 (7)
C2—Ru2—P2—C221	179.44 (18)	C11—C12—C17—C16	−176.0 (4)
Cl2ⁱⁱ—Ru2—P2—C221	91.53 (15)	C17—C12—C11—N1	−34.3 (6)
Cl2—Ru2—P2—C221	−88.47 (15)	C13—C12—C11—N1	149.1 (4)
C2ⁱⁱ—Ru2—P2—C231	−119.08 (19)	C126—C121—C122—C123	1.3 (6)
C2—Ru2—P2—C231	60.92 (19)	P1—C121—C122—C123	177.0 (3)
Cl2ⁱⁱ—Ru2—P2—C231	−27.00 (16)	C113—C114—C115—C116	−1.6 (8)
Cl2—Ru2—P2—C231	153.00 (16)	C132—C131—C136—C135	−1.4 (6)
C2ⁱⁱ—Ru2—P2—C211	122.09 (19)	P1—C131—C136—C135	−174.1 (3)
C2—Ru2—P2—C211	−57.91 (19)	C211—C212—C213—C214	−1.2 (7)
Cl2ⁱⁱ—Ru2—P2—C211	−145.83 (16)	C27—C22—C23—C24	1.9 (7)
Cl2—Ru2—P2—C211	34.17 (16)	C21—C22—C23—C24	−174.8 (4)
C131—P1—C121—C122	28.4 (4)	C125—C124—C123—C122	−0.5 (8)
C111—P1—C121—C122	−78.1 (4)	C121—C122—C123—C124	−0.9 (7)
Ru1—P1—C121—C122	151.6 (3)	C23—C22—C27—C26	−1.8 (7)
C131—P1—C121—C126	−156.0 (3)	C21—C22—C27—C26	175.0 (5)
C111—P1—C121—C126	97.6 (3)	C212—C213—C214—C215	1.4 (9)
Ru1—P1—C121—C126	−32.7 (3)	C231—C236—C235—C234	−0.2 (8)
C131—P1—C111—C116	−31.5 (4)	C12—C17—C16—C15	−0.5 (7)
C121—P1—C111—C116	74.8 (4)	C224—C225—C226—C221	−0.6 (8)
Ru1—P1—C111—C116	−155.4 (3)	C222—C221—C226—C225	2.6 (7)
C131—P1—C111—C112	153.2 (3)	P2—C221—C226—C225	177.1 (4)
C121—P1—C111—C112	−100.5 (3)	C131—C136—C135—C134	0.3 (7)
Ru1—P1—C111—C112	29.3 (4)	C133—C134—C135—C136	0.9 (8)
C221—P2—C231—C236	−163.2 (3)	C114—C115—C116—C111	1.8 (7)
C211—P2—C231—C236	90.6 (4)	C112—C111—C116—C115	−0.9 (6)
Ru2—P2—C231—C236	−39.9 (4)	P1—C111—C116—C115	−176.3 (4)
C221—P2—C231—C232	25.3 (4)	C236—C231—C232—C233	0.5 (7)
C211—P2—C231—C232	−80.8 (4)	P2—C231—C232—C233	172.1 (4)
Ru2—P2—C231—C232	148.7 (4)	C17—C16—C15—C14	0.6 (8)
C111—P1—C131—C132	147.3 (3)	C135—C134—C133—C132	−1.0 (8)
C121—P1—C131—C132	44.3 (3)	C131—C132—C133—C134	−0.1 (7)
Ru1—P1—C131—C132	−83.6 (3)	C236—C235—C234—C233	0.5 (9)
C111—P1—C131—C136	−40.1 (3)	C22—C23—C24—C25	−0.3 (7)
C121—P1—C131—C136	−143.2 (3)	C235—C234—C233—C232	−0.3 (9)
Ru1—P1—C131—C136	88.9 (3)	C231—C232—C233—C234	−0.3 (9)
C122—C121—C126—C125	−0.4 (6)	C212—C211—C216—C215	0.0 (9)
P1—C121—C126—C125	−176.2 (3)	P2—C211—C216—C215	−173.0 (5)
C231—P2—C221—C222	−133.5 (4)	C17—C12—C13—C14	−0.8 (7)
C211—P2—C221—C222	−33.0 (4)	C11—C12—C13—C14	176.0 (4)
Ru2—P2—C221—C222	98.5 (4)	C23—C24—C25—C26	−1.4 (8)
C231—P2—C221—C226	52.3 (4)	C226—C225—C224—C223	−1.4 (9)
C211—P2—C221—C226	152.7 (4)	C222—C223—C224—C225	1.4 (10)
Ru2—P2—C221—C226	−75.8 (4)	C12—C13—C14—C15	0.9 (8)
C27—C22—C21—N2	143.1 (4)	C16—C15—C14—C13	−0.8 (8)
C23—C22—C21—N2	−40.1 (6)	C226—C221—C222—C223	−2.5 (7)
C232—C231—C236—C235	−0.3 (7)	P2—C221—C222—C223	−176.8 (4)
P2—C231—C236—C235	−172.2 (4)	C224—C223—C222—C221	0.6 (9)
C136—C131—C132—C133	1.3 (6)	C213—C214—C215—C216	−0.9 (11)
P1—C131—C132—C133	174.0 (3)	C211—C216—C215—C214	0.2 (11)
C121—C126—C125—C124	−1.0 (7)	C24—C25—C26—C27	1.5 (9)
C116—C111—C112—C113	−0.1 (6)	C22—C27—C26—C25	0.1 (9)

Symmetry codes: (i) −x, −y+1, −z; (ii) −x+1, −y+1, −z+1.

Selected bond lengths (Å) and angles (°). top

Molecule 1	Length	Molecule 2	Length
Ru1—C1	1.997 (3)	Ru2—C2	1.985 (4)
Ru1—P1	2.3842 (10)	Ru2—P2	2.3956 (11)
Ru1—Cl1	2.4215 (10)	Ru2—Cl2	2.4264 (10)
N1—C1	1.146 (4)	N2—C2	1.156 (5)

Molecule 1	Angle	Molecule 2	Angle
C1—Ru1—P1	90.79 (10)	C2—Ru2—P2	90.68 (11)
C1—Ru1—Cl1	91.10 (11)	C2—Ru2—Cl2	92.08 (11)
P1—Ru1—Cl1	88.79 (3)	P2—Ru2—Cl2	90.66 (3)
Ru1—C1≡N1	178.4 (3)	Ru2—C2≡N2	176.7 (3)
C1≡N1—C11	175.3 (4)	C2≡N2—C21	173.6 (4)

Range of bond lengths (Å) for 22 related complexes from the Cambridge Structural Database. top

Ru—P	2.317–2.453
Ru—Cl	2.355–2.452
Ru—CN	1.978–1.990
RuC≡N	1.136–1.155

Notes: a search of the Cambridge Structural Database (Allen, 2002) for fragments Ru(PR₃)₂X₂L₂ (X = halide, L = CNR or CO, and R = any alkyl or aryl) resulted in one isocyanide complex (refcode BAGKAW) and 19 carbonyl complexes (BEYGUH, BEYHAO, BOTJAV, CAGPUW, GACQAD, FOGROI, HELREV, HERHER, HOKCOF, JISXOY, NOWQOF, PABZOI, WOXZAK, WOZYEP, YIPMEP, YIPMIT, YUKYEI, ZIGWUH and ZIGXAO). We have recently reported two other isocyanide complexes (Look et al., 2005).

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