In the title compound,
trans-[RhCl(C
19H
17P)
2(CO)], selected geometrical parameters are: Rh—P = 2.3204 (5) and 2.3365 (5) Å, Rh—Cl = 2.3687 (5) Å and Rh—C = 1.8007 (15) Å, and P—Rh—P = 179.005 (16)°, P—Rh—Cl = 88.807 (15)° and 90.529 (15)°, and Rh—C
O = 176.43 (13)°. The effective cone angles for the phosphine ligands were calculated to be 156 and 160°.
Supporting information
CCDC reference: 605074
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.003 Å
- R factor = 0.023
- wR factor = 0.057
- Data-to-parameter ratio = 20.9
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Rh - C .. 11.92 su
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.69 Ratio
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
P2 -RH -P1 -C11 113.00 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5
P2 -RH -P1 -C21 -126.90 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8
P2 -RH -P1 -C1 -8.50 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11
P1 -RH -P2 -C51 134.00 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14
P1 -RH -P2 -C41 -107.40 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17
P1 -RH -P2 -C2 13.80 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19
P1 -RH -C -O -81.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20
P2 -RH -C -O 100.00 2.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 21
CL -RH -C -O 7.00 2.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
10 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
2 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
9 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).
trans-Carbonylchlorobis(benzyldiphenylphosphine)rhodium(I)
top
Crystal data top
[RhCl(C19H17P)2(CO)] | Z = 2 |
Mr = 718.96 | F(000) = 736 |
Triclinic, P1 | Dx = 1.428 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5651 (12) Å | Cell parameters from 9178 reflections |
b = 11.9457 (16) Å | θ = 2.5–28.3° |
c = 16.4284 (18) Å | µ = 0.72 mm−1 |
α = 68.873 (4)° | T = 150 K |
β = 80.939 (5)° | Plate, yellow |
γ = 73.061 (5)° | 0.34 × 0.24 × 0.05 mm |
V = 1672.1 (4) Å3 | |
Data collection top
Bruker X8 APEX-II Kappa 4K CCD diffractometer | 8287 independent reflections |
Radiation source: fine-focus sealed tube | 7426 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
Detector resolution: 512 pixels mm-1 | θmax = 28.3°, θmin = 1.9° |
ω scans | h = −12→12 |
Absorption correction: multi-scan SADABS (Bruker, 1998) | k = −15→15 |
Tmin = 0.793, Tmax = 0.965 | l = −21→21 |
34434 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.023 | w = 1/[σ2(Fo2) + (0.0236P)2 + 0.8407P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.057 | (Δ/σ)max = 0.001 |
S = 1.03 | Δρmax = 0.41 e Å−3 |
8287 reflections | Δρmin = −0.31 e Å−3 |
397 parameters | |
Special details top
Experimental. The intensity data were collected on a Bruker X8 Apex II diffractometer using an
exposure time of 10 s/frame. A total of 2250 frames were collected with a
frame width of 0.5° covering up to θ = 28.33° with 99.6% completeness
accomplished. |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Rh | 0.639395 (12) | 0.044532 (10) | 0.211494 (7) | 0.01602 (4) | |
Cl | 0.48133 (5) | 0.14397 (3) | 0.09456 (2) | 0.02658 (8) | |
P1 | 0.57174 (4) | 0.22656 (3) | 0.24509 (2) | 0.01711 (8) | |
P2 | 0.70323 (4) | −0.13851 (3) | 0.17754 (2) | 0.01786 (8) | |
O | 0.87216 (12) | −0.06175 (11) | 0.33660 (7) | 0.0292 (3) | |
C | 0.77857 (16) | −0.02237 (13) | 0.28976 (9) | 0.0194 (3) | |
C1 | 0.37617 (17) | 0.31120 (14) | 0.23556 (10) | 0.0225 (3) | |
H1A | 0.3649 | 0.3954 | 0.2373 | 0.027* | |
H1B | 0.3466 | 0.3209 | 0.1778 | 0.027* | |
C2 | 0.56011 (17) | −0.17478 (14) | 0.13539 (10) | 0.0224 (3) | |
H2A | 0.5167 | −0.1015 | 0.086 | 0.027* | |
H2B | 0.6065 | −0.2438 | 0.1123 | 0.027* | |
C11 | 0.60384 (16) | 0.21959 (14) | 0.35363 (9) | 0.0194 (3) | |
C12 | 0.60844 (17) | 0.11064 (15) | 0.42446 (10) | 0.0242 (3) | |
H12 | 0.606 | 0.0372 | 0.4152 | 0.029* | |
C13 | 0.61665 (19) | 0.10890 (18) | 0.50886 (10) | 0.0328 (4) | |
H13 | 0.6214 | 0.034 | 0.5568 | 0.039* | |
C14 | 0.6179 (2) | 0.2148 (2) | 0.52309 (12) | 0.0391 (5) | |
H14 | 0.6218 | 0.2133 | 0.5809 | 0.047* | |
C15 | 0.6136 (2) | 0.3235 (2) | 0.45359 (13) | 0.0418 (5) | |
H15 | 0.6143 | 0.3968 | 0.4637 | 0.05* | |
C16 | 0.6081 (2) | 0.32602 (16) | 0.36876 (11) | 0.0304 (4) | |
H16 | 0.6072 | 0.4006 | 0.321 | 0.036* | |
C21 | 0.66523 (18) | 0.34265 (14) | 0.17287 (9) | 0.0222 (3) | |
C22 | 0.81238 (19) | 0.32539 (16) | 0.18412 (11) | 0.0288 (3) | |
H22 | 0.8608 | 0.2545 | 0.2289 | 0.035* | |
C23 | 0.8890 (2) | 0.41003 (18) | 0.13091 (12) | 0.0359 (4) | |
H23 | 0.9893 | 0.3971 | 0.1394 | 0.043* | |
C24 | 0.8195 (2) | 0.51350 (17) | 0.06545 (12) | 0.0378 (4) | |
H24 | 0.8719 | 0.5719 | 0.0291 | 0.045* | |
C25 | 0.6742 (2) | 0.53175 (16) | 0.05308 (11) | 0.0381 (4) | |
H25 | 0.6266 | 0.603 | 0.0082 | 0.046* | |
C26 | 0.5967 (2) | 0.44629 (15) | 0.10601 (11) | 0.0308 (4) | |
H26 | 0.497 | 0.4587 | 0.0965 | 0.037* | |
C31 | 0.27321 (16) | 0.25011 (14) | 0.30545 (10) | 0.0221 (3) | |
C32 | 0.25100 (18) | 0.26653 (15) | 0.38690 (10) | 0.0253 (3) | |
H32 | 0.3059 | 0.3124 | 0.3995 | 0.03* | |
C33 | 0.15035 (19) | 0.21712 (16) | 0.44972 (11) | 0.0311 (4) | |
H33 | 0.1372 | 0.2289 | 0.5049 | 0.037* | |
C34 | 0.0691 (2) | 0.15072 (16) | 0.43223 (13) | 0.0359 (4) | |
H34 | −0.0012 | 0.1179 | 0.4748 | 0.043* | |
C35 | 0.0909 (2) | 0.13237 (17) | 0.35247 (14) | 0.0377 (4) | |
H35 | 0.0357 | 0.0862 | 0.3404 | 0.045* | |
C36 | 0.19286 (19) | 0.18088 (16) | 0.28941 (12) | 0.0307 (4) | |
H36 | 0.2077 | 0.1666 | 0.235 | 0.037* | |
C41 | 0.76811 (17) | −0.28063 (13) | 0.26784 (9) | 0.0208 (3) | |
C42 | 0.71780 (19) | −0.28722 (15) | 0.35317 (10) | 0.0260 (3) | |
H42 | 0.6506 | −0.2174 | 0.3642 | 0.031* | |
C43 | 0.7654 (2) | −0.39552 (16) | 0.42243 (11) | 0.0331 (4) | |
H43 | 0.7303 | −0.3993 | 0.4805 | 0.04* | |
C44 | 0.8631 (2) | −0.49728 (16) | 0.40722 (11) | 0.0334 (4) | |
H44 | 0.8972 | −0.5703 | 0.4548 | 0.04* | |
C45 | 0.9114 (2) | −0.49293 (16) | 0.32263 (12) | 0.0343 (4) | |
H45 | 0.9768 | −0.5638 | 0.312 | 0.041* | |
C46 | 0.8644 (2) | −0.38529 (15) | 0.25328 (11) | 0.0296 (4) | |
H46 | 0.8982 | −0.3828 | 0.1952 | 0.036* | |
C51 | 0.85222 (17) | −0.14534 (14) | 0.09432 (9) | 0.0208 (3) | |
C52 | 0.99258 (19) | −0.15723 (17) | 0.11534 (11) | 0.0293 (3) | |
H52 | 1.0075 | −0.1587 | 0.1716 | 0.035* | |
C53 | 1.11052 (19) | −0.16693 (17) | 0.05524 (12) | 0.0336 (4) | |
H53 | 1.2059 | −0.1762 | 0.0706 | 0.04* | |
C54 | 1.0895 (2) | −0.16318 (18) | −0.02718 (12) | 0.0350 (4) | |
H54 | 1.1704 | −0.1706 | −0.0683 | 0.042* | |
C55 | 0.9504 (2) | −0.14856 (18) | −0.04934 (11) | 0.0344 (4) | |
H55 | 0.9358 | −0.1447 | −0.1063 | 0.041* | |
C56 | 0.83128 (19) | −0.13940 (15) | 0.01062 (10) | 0.0265 (3) | |
H56 | 0.7359 | −0.1291 | −0.0054 | 0.032* | |
C61 | 0.43910 (17) | −0.21030 (14) | 0.20185 (10) | 0.0225 (3) | |
C62 | 0.4372 (2) | −0.33314 (18) | 0.24161 (14) | 0.0455 (5) | |
H62 | 0.5156 | −0.3959 | 0.229 | 0.055* | |
C63 | 0.3224 (3) | −0.3665 (2) | 0.29982 (15) | 0.0522 (6) | |
H63 | 0.3232 | −0.4516 | 0.3267 | 0.063* | |
C64 | 0.2076 (2) | −0.27723 (19) | 0.31890 (12) | 0.0355 (4) | |
H64 | 0.128 | −0.2997 | 0.3578 | 0.043* | |
C65 | 0.2104 (2) | −0.15517 (19) | 0.28051 (14) | 0.0389 (4) | |
H65 | 0.1328 | −0.0926 | 0.294 | 0.047* | |
C66 | 0.32460 (19) | −0.12161 (17) | 0.22237 (13) | 0.0330 (4) | |
H66 | 0.324 | −0.0364 | 0.1963 | 0.04* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Rh | 0.01860 (6) | 0.01346 (6) | 0.01607 (6) | −0.00240 (4) | −0.00300 (4) | −0.00549 (4) |
Cl | 0.0366 (2) | 0.01903 (17) | 0.02391 (17) | −0.00122 (15) | −0.01559 (15) | −0.00587 (14) |
P1 | 0.02051 (18) | 0.01318 (17) | 0.01687 (16) | −0.00273 (14) | −0.00239 (13) | −0.00482 (13) |
P2 | 0.02033 (18) | 0.01595 (18) | 0.01810 (16) | −0.00262 (14) | −0.00219 (14) | −0.00774 (14) |
O | 0.0220 (6) | 0.0337 (6) | 0.0312 (6) | −0.0009 (5) | −0.0076 (5) | −0.0124 (5) |
C | 0.0206 (7) | 0.0176 (7) | 0.0210 (6) | −0.0042 (6) | 0.0015 (5) | −0.0093 (5) |
C1 | 0.0235 (8) | 0.0176 (7) | 0.0227 (7) | 0.0016 (6) | −0.0045 (6) | −0.0064 (6) |
C2 | 0.0248 (8) | 0.0218 (7) | 0.0234 (7) | −0.0052 (6) | −0.0033 (6) | −0.0107 (6) |
C11 | 0.0188 (7) | 0.0205 (7) | 0.0202 (6) | −0.0029 (6) | −0.0018 (5) | −0.0095 (6) |
C12 | 0.0250 (8) | 0.0230 (8) | 0.0216 (7) | −0.0011 (6) | −0.0018 (6) | −0.0078 (6) |
C13 | 0.0271 (9) | 0.0435 (10) | 0.0206 (7) | −0.0008 (7) | −0.0034 (6) | −0.0079 (7) |
C14 | 0.0314 (9) | 0.0694 (14) | 0.0280 (8) | −0.0178 (9) | 0.0008 (7) | −0.0267 (9) |
C15 | 0.0462 (11) | 0.0570 (13) | 0.0442 (10) | −0.0270 (10) | 0.0087 (9) | −0.0363 (10) |
C16 | 0.0370 (9) | 0.0290 (9) | 0.0323 (8) | −0.0144 (7) | 0.0053 (7) | −0.0168 (7) |
C21 | 0.0312 (8) | 0.0162 (7) | 0.0196 (6) | −0.0069 (6) | 0.0019 (6) | −0.0072 (5) |
C22 | 0.0301 (9) | 0.0255 (8) | 0.0295 (8) | −0.0086 (7) | 0.0024 (7) | −0.0083 (7) |
C23 | 0.0374 (10) | 0.0384 (10) | 0.0380 (9) | −0.0182 (8) | 0.0096 (8) | −0.0179 (8) |
C24 | 0.0560 (12) | 0.0304 (9) | 0.0326 (9) | −0.0252 (9) | 0.0152 (8) | −0.0132 (7) |
C25 | 0.0617 (13) | 0.0202 (8) | 0.0263 (8) | −0.0120 (8) | 0.0020 (8) | −0.0014 (6) |
C26 | 0.0397 (10) | 0.0220 (8) | 0.0266 (8) | −0.0070 (7) | −0.0033 (7) | −0.0034 (6) |
C31 | 0.0189 (7) | 0.0174 (7) | 0.0264 (7) | 0.0019 (6) | −0.0048 (6) | −0.0069 (6) |
C32 | 0.0240 (8) | 0.0218 (8) | 0.0287 (8) | −0.0018 (6) | −0.0034 (6) | −0.0093 (6) |
C33 | 0.0300 (9) | 0.0255 (9) | 0.0294 (8) | −0.0001 (7) | −0.0007 (7) | −0.0051 (7) |
C34 | 0.0258 (9) | 0.0247 (9) | 0.0458 (10) | −0.0038 (7) | 0.0020 (7) | −0.0022 (7) |
C35 | 0.0291 (9) | 0.0281 (9) | 0.0578 (12) | −0.0082 (7) | −0.0087 (8) | −0.0131 (8) |
C36 | 0.0270 (8) | 0.0297 (9) | 0.0385 (9) | −0.0020 (7) | −0.0076 (7) | −0.0166 (7) |
C41 | 0.0244 (8) | 0.0164 (7) | 0.0221 (7) | −0.0036 (6) | −0.0037 (6) | −0.0072 (5) |
C42 | 0.0332 (9) | 0.0196 (8) | 0.0247 (7) | −0.0061 (6) | 0.0039 (6) | −0.0096 (6) |
C43 | 0.0501 (11) | 0.0263 (9) | 0.0212 (7) | −0.0115 (8) | 0.0022 (7) | −0.0063 (6) |
C44 | 0.0433 (10) | 0.0222 (8) | 0.0293 (8) | −0.0053 (7) | −0.0097 (7) | −0.0016 (6) |
C45 | 0.0390 (10) | 0.0211 (8) | 0.0348 (9) | 0.0050 (7) | −0.0044 (7) | −0.0088 (7) |
C46 | 0.0386 (10) | 0.0213 (8) | 0.0248 (7) | 0.0013 (7) | −0.0018 (7) | −0.0098 (6) |
C51 | 0.0240 (7) | 0.0169 (7) | 0.0222 (7) | −0.0041 (6) | −0.0004 (6) | −0.0087 (6) |
C52 | 0.0279 (8) | 0.0370 (9) | 0.0271 (8) | −0.0078 (7) | −0.0020 (6) | −0.0156 (7) |
C53 | 0.0244 (8) | 0.0387 (10) | 0.0400 (9) | −0.0083 (7) | 0.0019 (7) | −0.0173 (8) |
C54 | 0.0334 (9) | 0.0378 (10) | 0.0359 (9) | −0.0122 (8) | 0.0121 (7) | −0.0183 (8) |
C55 | 0.0415 (10) | 0.0416 (10) | 0.0236 (8) | −0.0139 (8) | 0.0040 (7) | −0.0148 (7) |
C56 | 0.0290 (8) | 0.0286 (8) | 0.0232 (7) | −0.0086 (7) | −0.0017 (6) | −0.0092 (6) |
C61 | 0.0234 (8) | 0.0231 (8) | 0.0238 (7) | −0.0059 (6) | −0.0043 (6) | −0.0099 (6) |
C62 | 0.0493 (12) | 0.0257 (10) | 0.0557 (12) | −0.0098 (9) | 0.0189 (10) | −0.0156 (9) |
C63 | 0.0614 (14) | 0.0311 (11) | 0.0593 (13) | −0.0218 (10) | 0.0202 (11) | −0.0114 (10) |
C64 | 0.0320 (9) | 0.0492 (11) | 0.0311 (8) | −0.0182 (8) | 0.0040 (7) | −0.0161 (8) |
C65 | 0.0232 (9) | 0.0432 (11) | 0.0536 (11) | −0.0055 (8) | 0.0032 (8) | −0.0248 (9) |
C66 | 0.0248 (8) | 0.0255 (9) | 0.0490 (10) | −0.0046 (7) | −0.0018 (7) | −0.0144 (8) |
Geometric parameters (Å, º) top
Rh—C | 1.8007 (15) | C32—H32 | 0.95 |
Rh—P1 | 2.3204 (5) | C33—C34 | 1.382 (3) |
Rh—P2 | 2.3364 (5) | C33—H33 | 0.95 |
Rh—Cl | 2.3686 (4) | C34—C35 | 1.379 (3) |
P1—C11 | 1.8252 (14) | C34—H34 | 0.95 |
P1—C21 | 1.8256 (16) | C35—C36 | 1.392 (3) |
P1—C1 | 1.8499 (15) | C35—H35 | 0.95 |
P2—C51 | 1.8182 (16) | C36—H36 | 0.95 |
P2—C41 | 1.8245 (15) | C41—C42 | 1.390 (2) |
P2—C2 | 1.8443 (15) | C41—C46 | 1.394 (2) |
O—C | 1.1513 (18) | C42—C43 | 1.391 (2) |
C1—C31 | 1.510 (2) | C42—H42 | 0.95 |
C1—H1A | 0.99 | C43—C44 | 1.377 (3) |
C1—H1B | 0.99 | C43—H43 | 0.95 |
C2—C61 | 1.505 (2) | C44—C45 | 1.381 (3) |
C2—H2A | 0.99 | C44—H44 | 0.95 |
C2—H2B | 0.99 | C45—C46 | 1.386 (2) |
C11—C12 | 1.393 (2) | C45—H45 | 0.95 |
C11—C16 | 1.393 (2) | C46—H46 | 0.95 |
C12—C13 | 1.393 (2) | C51—C52 | 1.393 (2) |
C12—H12 | 0.95 | C51—C56 | 1.394 (2) |
C13—C14 | 1.370 (3) | C52—C53 | 1.384 (2) |
C13—H13 | 0.95 | C52—H52 | 0.95 |
C14—C15 | 1.381 (3) | C53—C54 | 1.383 (3) |
C14—H14 | 0.95 | C53—H53 | 0.95 |
C15—C16 | 1.392 (2) | C54—C55 | 1.380 (3) |
C15—H15 | 0.95 | C54—H54 | 0.95 |
C16—H16 | 0.95 | C55—C56 | 1.390 (2) |
C21—C26 | 1.394 (2) | C55—H55 | 0.95 |
C21—C22 | 1.394 (2) | C56—H56 | 0.95 |
C22—C23 | 1.384 (2) | C61—C66 | 1.379 (2) |
C22—H22 | 0.95 | C61—C62 | 1.379 (2) |
C23—C24 | 1.384 (3) | C62—C63 | 1.389 (3) |
C23—H23 | 0.95 | C62—H62 | 0.95 |
C24—C25 | 1.379 (3) | C63—C64 | 1.375 (3) |
C24—H24 | 0.95 | C63—H63 | 0.95 |
C25—C26 | 1.395 (2) | C64—C65 | 1.371 (3) |
C25—H25 | 0.95 | C64—H64 | 0.95 |
C26—H26 | 0.95 | C65—C66 | 1.384 (3) |
C31—C36 | 1.391 (2) | C65—H65 | 0.95 |
C31—C32 | 1.396 (2) | C66—H66 | 0.95 |
C32—C33 | 1.385 (2) | | |
| | | |
C—Rh—P1 | 90.85 (5) | C33—C32—C31 | 121.19 (16) |
C—Rh—P2 | 89.91 (5) | C33—C32—H32 | 119.4 |
P1—Rh—P2 | 179.004 (14) | C31—C32—H32 | 119.4 |
C—Rh—Cl | 172.05 (5) | C34—C33—C32 | 120.07 (17) |
P1—Rh—Cl | 88.807 (15) | C34—C33—H33 | 120 |
P2—Rh—Cl | 90.529 (15) | C32—C33—H33 | 120 |
C11—P1—C21 | 102.71 (7) | C35—C34—C33 | 119.50 (17) |
C11—P1—C1 | 101.62 (7) | C35—C34—H34 | 120.3 |
C21—P1—C1 | 103.01 (7) | C33—C34—H34 | 120.3 |
C11—P1—Rh | 118.80 (5) | C34—C35—C36 | 120.65 (17) |
C21—P1—Rh | 112.66 (5) | C34—C35—H35 | 119.7 |
C1—P1—Rh | 115.96 (5) | C36—C35—H35 | 119.7 |
C51—P2—C41 | 102.76 (7) | C31—C36—C35 | 120.46 (17) |
C51—P2—C2 | 102.80 (7) | C31—C36—H36 | 119.8 |
C41—P2—C2 | 102.67 (7) | C35—C36—H36 | 119.8 |
C51—P2—Rh | 113.98 (5) | C42—C41—C46 | 118.65 (14) |
C41—P2—Rh | 115.37 (5) | C42—C41—P2 | 119.87 (12) |
C2—P2—Rh | 117.34 (5) | C46—C41—P2 | 121.45 (11) |
O—C—Rh | 176.44 (14) | C41—C42—C43 | 120.35 (15) |
C31—C1—P1 | 114.94 (10) | C41—C42—H42 | 119.8 |
C31—C1—H1A | 108.5 | C43—C42—H42 | 119.8 |
P1—C1—H1A | 108.5 | C44—C43—C42 | 120.34 (15) |
C31—C1—H1B | 108.5 | C44—C43—H43 | 119.8 |
P1—C1—H1B | 108.5 | C42—C43—H43 | 119.8 |
H1A—C1—H1B | 107.5 | C43—C44—C45 | 119.89 (15) |
C61—C2—P2 | 114.56 (10) | C43—C44—H44 | 120.1 |
C61—C2—H2A | 108.6 | C45—C44—H44 | 120.1 |
P2—C2—H2A | 108.6 | C44—C45—C46 | 120.06 (16) |
C61—C2—H2B | 108.6 | C44—C45—H45 | 120 |
P2—C2—H2B | 108.6 | C46—C45—H45 | 120 |
H2A—C2—H2B | 107.6 | C45—C46—C41 | 120.67 (15) |
C12—C11—C16 | 118.86 (14) | C45—C46—H46 | 119.7 |
C12—C11—P1 | 120.14 (11) | C41—C46—H46 | 119.7 |
C16—C11—P1 | 120.63 (12) | C52—C51—C56 | 118.94 (15) |
C11—C12—C13 | 120.28 (16) | C52—C51—P2 | 118.53 (11) |
C11—C12—H12 | 119.9 | C56—C51—P2 | 122.52 (12) |
C13—C12—H12 | 119.9 | C53—C52—C51 | 120.76 (15) |
C14—C13—C12 | 120.31 (17) | C53—C52—H52 | 119.6 |
C14—C13—H13 | 119.8 | C51—C52—H52 | 119.6 |
C12—C13—H13 | 119.8 | C54—C53—C52 | 120.01 (17) |
C13—C14—C15 | 120.14 (16) | C54—C53—H53 | 120 |
C13—C14—H14 | 119.9 | C52—C53—H53 | 120 |
C15—C14—H14 | 119.9 | C55—C54—C53 | 119.69 (16) |
C14—C15—C16 | 120.15 (17) | C55—C54—H54 | 120.2 |
C14—C15—H15 | 119.9 | C53—C54—H54 | 120.2 |
C16—C15—H15 | 119.9 | C54—C55—C56 | 120.80 (16) |
C15—C16—C11 | 120.23 (17) | C54—C55—H55 | 119.6 |
C15—C16—H16 | 119.9 | C56—C55—H55 | 119.6 |
C11—C16—H16 | 119.9 | C55—C56—C51 | 119.77 (16) |
C26—C21—C22 | 118.68 (15) | C55—C56—H56 | 120.1 |
C26—C21—P1 | 122.86 (13) | C51—C56—H56 | 120.1 |
C22—C21—P1 | 118.44 (12) | C66—C61—C62 | 118.07 (16) |
C23—C22—C21 | 120.95 (16) | C66—C61—C2 | 121.35 (15) |
C23—C22—H22 | 119.5 | C62—C61—C2 | 120.53 (15) |
C21—C22—H22 | 119.5 | C61—C62—C63 | 120.97 (19) |
C24—C23—C22 | 119.96 (18) | C61—C62—H62 | 119.5 |
C24—C23—H23 | 120 | C63—C62—H62 | 119.5 |
C22—C23—H23 | 120 | C64—C63—C62 | 120.55 (19) |
C25—C24—C23 | 119.89 (17) | C64—C63—H63 | 119.7 |
C25—C24—H24 | 120.1 | C62—C63—H63 | 119.7 |
C23—C24—H24 | 120.1 | C65—C64—C63 | 118.55 (18) |
C24—C25—C26 | 120.43 (17) | C65—C64—H64 | 120.7 |
C24—C25—H25 | 119.8 | C63—C64—H64 | 120.7 |
C26—C25—H25 | 119.8 | C64—C65—C66 | 121.04 (18) |
C21—C26—C25 | 120.07 (17) | C64—C65—H65 | 119.5 |
C21—C26—H26 | 120 | C66—C65—H65 | 119.5 |
C25—C26—H26 | 120 | C61—C66—C65 | 120.80 (17) |
C36—C31—C32 | 118.11 (15) | C61—C66—H66 | 119.6 |
C36—C31—C1 | 121.18 (14) | C65—C66—H66 | 119.6 |
C32—C31—C1 | 120.65 (14) | | |
| | | |
C—Rh—P1—C11 | −26.75 (7) | C22—C21—C26—C25 | −1.4 (2) |
P2—Rh—P1—C11 | 113.0 (8) | P1—C21—C26—C25 | 179.94 (13) |
Cl—Rh—P1—C11 | 161.19 (6) | C24—C25—C26—C21 | 1.1 (3) |
C—Rh—P1—C21 | 93.36 (7) | P1—C1—C31—C36 | −100.17 (15) |
P2—Rh—P1—C21 | −126.9 (8) | P1—C1—C31—C32 | 82.85 (16) |
Cl—Rh—P1—C21 | −78.70 (6) | C36—C31—C32—C33 | −1.0 (2) |
C—Rh—P1—C1 | −148.30 (7) | C1—C31—C32—C33 | 176.10 (14) |
P2—Rh—P1—C1 | −8.5 (8) | C31—C32—C33—C34 | −0.3 (2) |
Cl—Rh—P1—C1 | 39.64 (6) | C32—C33—C34—C35 | 1.1 (3) |
C—Rh—P2—C51 | −86.23 (7) | C33—C34—C35—C36 | −0.5 (3) |
P1—Rh—P2—C51 | 134.0 (8) | C32—C31—C36—C35 | 1.5 (2) |
Cl—Rh—P2—C51 | 85.84 (5) | C1—C31—C36—C35 | −175.51 (15) |
C—Rh—P2—C41 | 32.35 (7) | C34—C35—C36—C31 | −0.8 (3) |
P1—Rh—P2—C41 | −107.4 (8) | C51—P2—C41—C42 | 154.11 (13) |
Cl—Rh—P2—C41 | −155.58 (6) | C2—P2—C41—C42 | −99.41 (14) |
C—Rh—P2—C2 | 153.58 (7) | Rh—P2—C41—C42 | 29.47 (15) |
P1—Rh—P2—C2 | 13.8 (8) | C51—P2—C41—C46 | −27.90 (15) |
Cl—Rh—P2—C2 | −34.36 (6) | C2—P2—C41—C46 | 78.58 (15) |
P1—Rh—C—O | −81 (2) | Rh—P2—C41—C46 | −152.54 (12) |
P2—Rh—C—O | 100 (2) | C46—C41—C42—C43 | 1.3 (2) |
Cl—Rh—C—O | 7 (2) | P2—C41—C42—C43 | 179.34 (14) |
C11—P1—C1—C31 | −58.63 (13) | C41—C42—C43—C44 | 0.1 (3) |
C21—P1—C1—C31 | −164.78 (11) | C42—C43—C44—C45 | −1.6 (3) |
Rh—P1—C1—C31 | 71.70 (12) | C43—C44—C45—C46 | 1.6 (3) |
C51—P2—C2—C61 | 163.96 (11) | C44—C45—C46—C41 | −0.1 (3) |
C41—P2—C2—C61 | 57.51 (13) | C42—C41—C46—C45 | −1.3 (3) |
Rh—P2—C2—C61 | −70.13 (12) | P2—C41—C46—C45 | −179.32 (14) |
C21—P1—C11—C12 | −151.89 (13) | C41—P2—C51—C52 | −55.77 (14) |
C1—P1—C11—C12 | 101.73 (13) | C2—P2—C51—C52 | −162.15 (13) |
Rh—P1—C11—C12 | −26.81 (14) | Rh—P2—C51—C52 | 69.78 (13) |
C21—P1—C11—C16 | 35.15 (15) | C41—P2—C51—C56 | 124.09 (13) |
C1—P1—C11—C16 | −71.23 (14) | C2—P2—C51—C56 | 17.71 (15) |
Rh—P1—C11—C16 | 160.23 (11) | Rh—P2—C51—C56 | −110.35 (13) |
C16—C11—C12—C13 | 0.2 (2) | C56—C51—C52—C53 | −2.0 (3) |
P1—C11—C12—C13 | −172.87 (12) | P2—C51—C52—C53 | 177.87 (14) |
C11—C12—C13—C14 | 1.0 (3) | C51—C52—C53—C54 | 0.9 (3) |
C12—C13—C14—C15 | −1.1 (3) | C52—C53—C54—C55 | 0.6 (3) |
C13—C14—C15—C16 | −0.1 (3) | C53—C54—C55—C56 | −1.0 (3) |
C14—C15—C16—C11 | 1.3 (3) | C54—C55—C56—C51 | −0.2 (3) |
C12—C11—C16—C15 | −1.4 (3) | C52—C51—C56—C55 | 1.6 (2) |
P1—C11—C16—C15 | 171.66 (14) | P2—C51—C56—C55 | −178.23 (13) |
C11—P1—C21—C26 | −126.55 (14) | P2—C2—C61—C66 | 81.33 (17) |
C1—P1—C21—C26 | −21.23 (15) | P2—C2—C61—C62 | −101.12 (18) |
Rh—P1—C21—C26 | 104.45 (13) | C66—C61—C62—C63 | 0.8 (3) |
C11—P1—C21—C22 | 54.77 (14) | C2—C61—C62—C63 | −176.9 (2) |
C1—P1—C21—C22 | 160.08 (13) | C61—C62—C63—C64 | 0.2 (4) |
Rh—P1—C21—C22 | −74.24 (13) | C62—C63—C64—C65 | −1.2 (3) |
C26—C21—C22—C23 | 0.9 (2) | C63—C64—C65—C66 | 1.3 (3) |
P1—C21—C22—C23 | 179.61 (13) | C62—C61—C66—C65 | −0.7 (3) |
C21—C22—C23—C24 | 0.0 (3) | C2—C61—C66—C65 | 176.91 (16) |
C22—C23—C24—C25 | −0.3 (3) | C64—C65—C66—C61 | −0.3 (3) |
C23—C24—C25—C26 | −0.2 (3) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C1—H1B···Cl | 0.99 | 2.82 | 3.4350 (16) | 121 |
C56—H56···Cli | 0.95 | 2.8 | 3.7042 (17) | 159 |
C65—H65···Oii | 0.95 | 2.44 | 3.203 (2) | 138 |
Symmetry codes: (i) −x+1, −y, −z; (ii) x−1, y, z. |
Comparative geometrical data (Å, °) for compounds of the general formula
trans-[Rh(CO)Cl{PR3}2]. topPR3 | Rh—P (Å) | ΘE (°) | Reference |
PPh2CH2Pha | 2.3204 (5) | 160 | TW |
| 2.3365 (5) | 156 | |
PPh2o-tola | 2.328 | 169 | i |
| 2.327 | 163 | |
PPh2OMes | 2.310 | 183 | ii |
| 2.320 | 244 | |
PPh2CH2NPh2a | 2.333 | 183 | iii |
| 2.324 | 175 | |
PPh2CH=CH2b | 2.323 | 151 | iv |
PBz3 | 2.316 (2) | 170 | v |
| 2.315 (2) | 172 | |
Notes: TW: this work; a: non-disordered; b: disordered; o-tol: ortho-tolyl;
Mes: mesityl. References: (i) Suomalainen et al. (2001); (ii)
Chahen et al. (2005); (iii) Balch et al. (1990);
(iv) Kessler et al. (1993);
(v) Muller et al. (2002). |