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The title compound,
trans-[RhCl(C
18F
15P)
2(CO)], crystallizes with one independent molecule in the asymmetric unit. Important geometric parameters are Rh—P = 2.2797 (14) and 2.2993 (14) Å, Rh—Cl = 2.3642 (12) Å, Rh—C = 1.824 (4) Å, C—Rh—Cl = 174.12 (13)°, P—Rh—C = 91.73 (13) and 93.71 (13)°, P—Rh—P = 169.38 (4)° and Rh—C
O = 176.7 (4)°. The effective cone angles (θ
E) for the phosphine ligands were calculated to be 172 and 173°.
Supporting information
CCDC reference: 277276
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.007 Å
- R factor = 0.049
- wR factor = 0.106
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
Alert level G
CHEMS02_ALERT_1_G Please check that you have entered the correct
_publ_requested_category classification of your compound;
FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
FO or CO or EO for organic.
From the CIF: _publ_requested_category EM
From the CIF: _chemical_formula_sum:C37 Cl1 F30 O1 P2 Rh1
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus and XPREP (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); 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[tris(pentafluorophenyl)phosphine)]rhodium(I)
top
Crystal data top
[RhCl(C36F30P2)(CO)] | Z = 2 |
Mr = 1230.67 | F(000) = 1184 |
Triclinic, P1 | Dx = 2.066 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.232 (2) Å | Cell parameters from 843 reflections |
b = 12.274 (3) Å | θ = 2.3–24.2° |
c = 16.013 (3) Å | µ = 0.76 mm−1 |
α = 74.95 (3)° | T = 293 K |
β = 89.49 (3)° | Needle, yellow |
γ = 68.79 (3)° | 0.28 × 0.1 × 0.07 mm |
V = 1978.6 (9) Å3 | |
Data collection top
Bruker SMART CCD 1K area-detector diffractometer | 5904 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.030 |
ω scans | θmax = 28.3°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | h = −14→14 |
Tmin = 0.816, Tmax = 0.949 | k = −12→16 |
13443 measured reflections | l = −18→21 |
9585 independent reflections | |
Refinement top
Refinement on F2 | 649 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.050 | w = 1/[σ2(Fo2) + (0.0413P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.106 | (Δ/σ)max = 0.001 |
S = 0.98 | Δρmax = 0.52 e Å−3 |
9585 reflections | Δρmin = −0.40 e Å−3 |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Rh | −0.02285 (3) | 0.25349 (3) | 0.72775 (2) | 0.03311 (10) | |
P1 | −0.15030 (9) | 0.45562 (9) | 0.70226 (7) | 0.0327 (2) | |
P2 | 0.13240 (9) | 0.06336 (9) | 0.76131 (6) | 0.0331 (2) | |
Cl | 0.12507 (10) | 0.31481 (9) | 0.64066 (7) | 0.0492 (3) | |
C | −0.1254 (4) | 0.2024 (4) | 0.8045 (3) | 0.0431 (10) | |
O | −0.1841 (3) | 0.1666 (3) | 0.8548 (2) | 0.0711 (10) | |
C11 | −0.2391 (3) | 0.5384 (3) | 0.5959 (2) | 0.0366 (9) | |
C12 | −0.3045 (4) | 0.6629 (4) | 0.5736 (3) | 0.0395 (9) | |
C13 | −0.3792 (4) | 0.7272 (4) | 0.4956 (3) | 0.0429 (10) | |
C14 | −0.3920 (4) | 0.6650 (4) | 0.4396 (3) | 0.0498 (11) | |
C15 | −0.3318 (4) | 0.5414 (4) | 0.4592 (3) | 0.0488 (11) | |
C16 | −0.2541 (4) | 0.4796 (4) | 0.5362 (3) | 0.0436 (10) | |
C21 | −0.2826 (3) | 0.4974 (3) | 0.7705 (2) | 0.0330 (9) | |
C22 | −0.3033 (4) | 0.5728 (3) | 0.8250 (3) | 0.0377 (9) | |
C23 | −0.4036 (4) | 0.5927 (4) | 0.8753 (3) | 0.0441 (10) | |
C24 | −0.4904 (4) | 0.5375 (4) | 0.8736 (3) | 0.0434 (10) | |
C25 | −0.4754 (4) | 0.4637 (4) | 0.8194 (3) | 0.0435 (10) | |
C26 | −0.3747 (4) | 0.4463 (3) | 0.7690 (3) | 0.0375 (9) | |
C31 | −0.0437 (3) | 0.5318 (3) | 0.7199 (2) | 0.0341 (9) | |
C32 | −0.0066 (4) | 0.6113 (3) | 0.6565 (3) | 0.0380 (9) | |
C33 | 0.0857 (4) | 0.6530 (3) | 0.6747 (3) | 0.0404 (10) | |
C34 | 0.1474 (3) | 0.6131 (3) | 0.7562 (3) | 0.0396 (10) | |
C35 | 0.1186 (4) | 0.5298 (4) | 0.8198 (3) | 0.0419 (10) | |
C36 | 0.0237 (4) | 0.4915 (3) | 0.8012 (2) | 0.0356 (9) | |
C41 | 0.1945 (3) | −0.0043 (3) | 0.6733 (2) | 0.0339 (9) | |
C42 | 0.2990 (4) | −0.1134 (4) | 0.6877 (3) | 0.0383 (9) | |
C43 | 0.3390 (4) | −0.1717 (4) | 0.6257 (3) | 0.0445 (10) | |
C44 | 0.2768 (4) | −0.1209 (4) | 0.5428 (3) | 0.0488 (11) | |
C45 | 0.1750 (4) | −0.0128 (4) | 0.5251 (3) | 0.0476 (11) | |
C46 | 0.1330 (4) | 0.0437 (3) | 0.5897 (3) | 0.0384 (9) | |
C51 | 0.0936 (3) | −0.0635 (3) | 0.8287 (2) | 0.0335 (9) | |
C52 | 0.1573 (4) | −0.1492 (4) | 0.9047 (3) | 0.0412 (10) | |
C53 | 0.1133 (4) | −0.2379 (4) | 0.9476 (3) | 0.0468 (11) | |
C54 | 0.0039 (4) | −0.2438 (4) | 0.9163 (3) | 0.0485 (11) | |
C55 | −0.0609 (4) | −0.1625 (4) | 0.8401 (3) | 0.0481 (11) | |
C56 | −0.0158 (4) | −0.0745 (3) | 0.7982 (2) | 0.0397 (9) | |
C61 | 0.2665 (4) | 0.0715 (3) | 0.8212 (3) | 0.0399 (10) | |
C62 | 0.3802 (4) | 0.0737 (4) | 0.7887 (3) | 0.0470 (11) | |
C63 | 0.4669 (4) | 0.1002 (4) | 0.8316 (4) | 0.0609 (14) | |
C64 | 0.4402 (5) | 0.1275 (4) | 0.9093 (3) | 0.0642 (14) | |
C65 | 0.3288 (5) | 0.1279 (4) | 0.9431 (3) | 0.0602 (13) | |
C66 | 0.2424 (4) | 0.1004 (4) | 0.8995 (3) | 0.0490 (11) | |
F12 | −0.2983 (2) | 0.7264 (2) | 0.62948 (15) | 0.0514 (6) | |
F13 | −0.4378 (2) | 0.8477 (2) | 0.47668 (17) | 0.0675 (8) | |
F14 | −0.4648 (3) | 0.7242 (2) | 0.36372 (17) | 0.0720 (8) | |
F15 | −0.3442 (3) | 0.4811 (3) | 0.40308 (18) | 0.0766 (9) | |
F16 | −0.1958 (3) | 0.3593 (2) | 0.55263 (17) | 0.0638 (7) | |
F22 | −0.2236 (2) | 0.6303 (2) | 0.83042 (17) | 0.0597 (7) | |
F23 | −0.4188 (2) | 0.6658 (3) | 0.92664 (18) | 0.0703 (8) | |
F24 | −0.5884 (2) | 0.5575 (3) | 0.92245 (16) | 0.0652 (7) | |
F25 | −0.5602 (2) | 0.4109 (2) | 0.81502 (18) | 0.0647 (7) | |
F26 | −0.3665 (2) | 0.3777 (2) | 0.71406 (17) | 0.0529 (6) | |
F32 | −0.0572 (2) | 0.6504 (2) | 0.57361 (15) | 0.0569 (7) | |
F33 | 0.1162 (2) | 0.7331 (2) | 0.61239 (17) | 0.0626 (7) | |
F34 | 0.2367 (2) | 0.6551 (2) | 0.77336 (17) | 0.0605 (7) | |
F35 | 0.1802 (2) | 0.4879 (2) | 0.89972 (16) | 0.0638 (7) | |
F36 | −0.0041 (2) | 0.4110 (2) | 0.86417 (14) | 0.0538 (6) | |
F42 | 0.3606 (2) | −0.1672 (2) | 0.76827 (15) | 0.0495 (6) | |
F43 | 0.4373 (2) | −0.2804 (2) | 0.64399 (18) | 0.0680 (8) | |
F44 | 0.3136 (3) | −0.1785 (3) | 0.48161 (18) | 0.0715 (8) | |
F45 | 0.1110 (3) | 0.0366 (2) | 0.44558 (16) | 0.0680 (8) | |
F46 | 0.0264 (2) | 0.1441 (2) | 0.57000 (15) | 0.0526 (6) | |
F52 | 0.2663 (2) | −0.1496 (2) | 0.93902 (15) | 0.0564 (7) | |
F53 | 0.1804 (3) | −0.3204 (2) | 1.02112 (16) | 0.0688 (8) | |
F54 | −0.0372 (3) | −0.3316 (2) | 0.95732 (17) | 0.0709 (8) | |
F55 | −0.1659 (3) | −0.1689 (2) | 0.80709 (18) | 0.0715 (8) | |
F56 | −0.0798 (2) | 0.0011 (2) | 0.72201 (15) | 0.0530 (6) | |
F62 | 0.4115 (2) | 0.0480 (2) | 0.71320 (17) | 0.0598 (7) | |
F63 | 0.5774 (3) | 0.0973 (3) | 0.7990 (2) | 0.0860 (10) | |
F64 | 0.5248 (3) | 0.1524 (3) | 0.9517 (2) | 0.0963 (11) | |
F65 | 0.3020 (3) | 0.1523 (3) | 1.0198 (2) | 0.0908 (10) | |
F66 | 0.1334 (2) | 0.1015 (2) | 0.93481 (16) | 0.0605 (7) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Rh | 0.03279 (17) | 0.03135 (17) | 0.03435 (18) | −0.01243 (13) | 0.00416 (13) | −0.00696 (13) |
P1 | 0.0331 (5) | 0.0321 (5) | 0.0333 (6) | −0.0138 (4) | 0.0017 (4) | −0.0075 (4) |
P2 | 0.0345 (5) | 0.0330 (5) | 0.0308 (6) | −0.0128 (5) | 0.0005 (4) | −0.0066 (4) |
Cl | 0.0487 (6) | 0.0452 (6) | 0.0558 (7) | −0.0214 (5) | 0.0222 (5) | −0.0124 (5) |
C | 0.037 (2) | 0.036 (2) | 0.057 (3) | −0.0127 (19) | 0.013 (2) | −0.016 (2) |
O | 0.069 (2) | 0.060 (2) | 0.084 (3) | −0.0302 (19) | 0.038 (2) | −0.0130 (19) |
C11 | 0.035 (2) | 0.041 (2) | 0.033 (2) | −0.0150 (19) | −0.0006 (17) | −0.0070 (18) |
C12 | 0.037 (2) | 0.045 (2) | 0.039 (2) | −0.017 (2) | 0.0010 (18) | −0.012 (2) |
C13 | 0.039 (2) | 0.038 (2) | 0.044 (3) | −0.010 (2) | 0.0007 (19) | −0.004 (2) |
C14 | 0.043 (3) | 0.068 (3) | 0.032 (2) | −0.020 (2) | 0.0012 (19) | −0.003 (2) |
C15 | 0.051 (3) | 0.055 (3) | 0.040 (3) | −0.019 (2) | −0.005 (2) | −0.014 (2) |
C16 | 0.043 (2) | 0.044 (3) | 0.044 (3) | −0.015 (2) | 0.004 (2) | −0.013 (2) |
C21 | 0.031 (2) | 0.033 (2) | 0.032 (2) | −0.0116 (17) | −0.0007 (16) | −0.0034 (17) |
C22 | 0.035 (2) | 0.043 (2) | 0.038 (2) | −0.0172 (19) | 0.0041 (18) | −0.0117 (19) |
C23 | 0.042 (2) | 0.048 (3) | 0.040 (3) | −0.010 (2) | 0.0022 (19) | −0.018 (2) |
C24 | 0.030 (2) | 0.054 (3) | 0.036 (2) | −0.008 (2) | 0.0040 (18) | −0.006 (2) |
C25 | 0.028 (2) | 0.048 (3) | 0.051 (3) | −0.0152 (19) | −0.0001 (19) | −0.006 (2) |
C26 | 0.038 (2) | 0.035 (2) | 0.039 (2) | −0.0136 (19) | 0.0001 (18) | −0.0085 (18) |
C31 | 0.036 (2) | 0.035 (2) | 0.033 (2) | −0.0166 (18) | 0.0041 (17) | −0.0068 (17) |
C32 | 0.039 (2) | 0.041 (2) | 0.034 (2) | −0.0184 (19) | −0.0019 (18) | −0.0052 (18) |
C33 | 0.040 (2) | 0.038 (2) | 0.043 (3) | −0.0197 (19) | 0.0041 (19) | −0.0041 (19) |
C34 | 0.030 (2) | 0.041 (2) | 0.052 (3) | −0.0183 (18) | −0.0015 (19) | −0.014 (2) |
C35 | 0.037 (2) | 0.053 (3) | 0.036 (2) | −0.017 (2) | −0.0040 (18) | −0.012 (2) |
C36 | 0.041 (2) | 0.038 (2) | 0.029 (2) | −0.0184 (19) | 0.0040 (17) | −0.0047 (17) |
C41 | 0.035 (2) | 0.034 (2) | 0.033 (2) | −0.0140 (18) | 0.0024 (17) | −0.0080 (17) |
C42 | 0.038 (2) | 0.041 (2) | 0.035 (2) | −0.0154 (19) | 0.0068 (18) | −0.0079 (19) |
C43 | 0.036 (2) | 0.041 (2) | 0.057 (3) | −0.013 (2) | 0.010 (2) | −0.017 (2) |
C44 | 0.049 (3) | 0.061 (3) | 0.053 (3) | −0.026 (2) | 0.020 (2) | −0.034 (2) |
C45 | 0.053 (3) | 0.061 (3) | 0.036 (3) | −0.027 (2) | 0.005 (2) | −0.017 (2) |
C46 | 0.033 (2) | 0.038 (2) | 0.041 (2) | −0.0108 (19) | 0.0011 (18) | −0.0094 (19) |
C51 | 0.041 (2) | 0.031 (2) | 0.029 (2) | −0.0146 (18) | 0.0043 (17) | −0.0075 (16) |
C52 | 0.043 (2) | 0.040 (2) | 0.035 (2) | −0.011 (2) | 0.0010 (19) | −0.0069 (19) |
C53 | 0.062 (3) | 0.047 (3) | 0.028 (2) | −0.020 (2) | 0.003 (2) | −0.0034 (19) |
C54 | 0.068 (3) | 0.043 (3) | 0.043 (3) | −0.031 (2) | 0.017 (2) | −0.011 (2) |
C55 | 0.058 (3) | 0.048 (3) | 0.045 (3) | −0.028 (2) | 0.005 (2) | −0.013 (2) |
C56 | 0.049 (2) | 0.040 (2) | 0.029 (2) | −0.019 (2) | −0.0003 (19) | −0.0060 (18) |
C61 | 0.043 (2) | 0.035 (2) | 0.037 (2) | −0.0150 (19) | −0.0065 (19) | −0.0034 (18) |
C62 | 0.047 (3) | 0.048 (3) | 0.044 (3) | −0.020 (2) | −0.004 (2) | −0.005 (2) |
C63 | 0.046 (3) | 0.061 (3) | 0.071 (4) | −0.028 (2) | −0.016 (3) | 0.001 (3) |
C64 | 0.075 (4) | 0.063 (3) | 0.056 (3) | −0.036 (3) | −0.029 (3) | −0.001 (3) |
C65 | 0.071 (3) | 0.055 (3) | 0.052 (3) | −0.019 (3) | −0.018 (3) | −0.015 (2) |
C66 | 0.057 (3) | 0.044 (3) | 0.041 (3) | −0.015 (2) | −0.007 (2) | −0.010 (2) |
F12 | 0.0607 (15) | 0.0394 (13) | 0.0509 (15) | −0.0132 (12) | −0.0030 (12) | −0.0146 (12) |
F13 | 0.0694 (18) | 0.0418 (15) | 0.0690 (19) | −0.0076 (14) | −0.0134 (15) | 0.0035 (13) |
F14 | 0.0728 (18) | 0.0792 (19) | 0.0487 (17) | −0.0237 (16) | −0.0232 (14) | 0.0018 (14) |
F15 | 0.091 (2) | 0.081 (2) | 0.0559 (18) | −0.0222 (17) | −0.0198 (16) | −0.0300 (15) |
F16 | 0.0797 (19) | 0.0446 (15) | 0.0614 (18) | −0.0097 (14) | −0.0158 (14) | −0.0235 (13) |
F22 | 0.0585 (15) | 0.0654 (17) | 0.081 (2) | −0.0380 (14) | 0.0223 (14) | −0.0429 (15) |
F23 | 0.0673 (18) | 0.089 (2) | 0.0705 (19) | −0.0271 (16) | 0.0205 (15) | −0.0519 (17) |
F24 | 0.0380 (14) | 0.102 (2) | 0.0507 (16) | −0.0214 (14) | 0.0122 (12) | −0.0202 (15) |
F25 | 0.0438 (14) | 0.0751 (18) | 0.087 (2) | −0.0354 (14) | 0.0138 (14) | −0.0227 (15) |
F26 | 0.0433 (14) | 0.0569 (15) | 0.0729 (18) | −0.0242 (12) | 0.0063 (12) | −0.0335 (14) |
F32 | 0.0641 (16) | 0.0762 (17) | 0.0348 (14) | −0.0446 (14) | −0.0059 (12) | 0.0046 (12) |
F33 | 0.0635 (16) | 0.0607 (17) | 0.0653 (18) | −0.0415 (14) | −0.0038 (13) | 0.0070 (13) |
F34 | 0.0530 (15) | 0.0640 (17) | 0.0729 (19) | −0.0357 (14) | −0.0085 (13) | −0.0122 (14) |
F35 | 0.0627 (16) | 0.0847 (19) | 0.0454 (16) | −0.0378 (15) | −0.0146 (13) | −0.0046 (14) |
F36 | 0.0633 (16) | 0.0657 (16) | 0.0350 (14) | −0.0383 (14) | −0.0009 (11) | 0.0028 (12) |
F42 | 0.0463 (14) | 0.0458 (14) | 0.0429 (14) | −0.0062 (11) | −0.0046 (11) | −0.0051 (11) |
F43 | 0.0548 (16) | 0.0579 (17) | 0.079 (2) | −0.0032 (14) | 0.0151 (14) | −0.0251 (15) |
F44 | 0.0714 (18) | 0.091 (2) | 0.0680 (19) | −0.0272 (16) | 0.0231 (15) | −0.0523 (17) |
F45 | 0.0783 (19) | 0.086 (2) | 0.0368 (15) | −0.0238 (16) | −0.0058 (13) | −0.0219 (14) |
F46 | 0.0532 (15) | 0.0487 (15) | 0.0419 (14) | −0.0037 (12) | −0.0094 (12) | −0.0108 (11) |
F52 | 0.0541 (15) | 0.0586 (16) | 0.0478 (15) | −0.0217 (13) | −0.0128 (12) | 0.0016 (12) |
F53 | 0.089 (2) | 0.0595 (17) | 0.0429 (16) | −0.0281 (15) | −0.0049 (14) | 0.0111 (13) |
F54 | 0.100 (2) | 0.0643 (18) | 0.0590 (18) | −0.0528 (17) | 0.0157 (15) | −0.0025 (14) |
F55 | 0.0791 (19) | 0.082 (2) | 0.074 (2) | −0.0598 (17) | −0.0031 (15) | −0.0107 (15) |
F56 | 0.0636 (16) | 0.0513 (15) | 0.0438 (15) | −0.0284 (13) | −0.0132 (12) | −0.0021 (12) |
F62 | 0.0533 (15) | 0.0805 (19) | 0.0554 (17) | −0.0375 (14) | 0.0097 (13) | −0.0172 (14) |
F63 | 0.0571 (18) | 0.109 (2) | 0.094 (2) | −0.0497 (18) | −0.0079 (17) | −0.0039 (19) |
F64 | 0.097 (2) | 0.103 (2) | 0.100 (3) | −0.058 (2) | −0.044 (2) | −0.0150 (19) |
F65 | 0.104 (2) | 0.108 (2) | 0.071 (2) | −0.036 (2) | −0.0161 (18) | −0.0475 (19) |
F66 | 0.0620 (17) | 0.0765 (19) | 0.0485 (16) | −0.0240 (15) | 0.0066 (13) | −0.0285 (14) |
Geometric parameters (Å, º) top
Rh—C | 1.824 (4) | C34—F34 | 1.341 (4) |
Rh—P2 | 2.2797 (14) | C34—C35 | 1.371 (5) |
Rh—P1 | 2.2993 (14) | C35—F35 | 1.341 (4) |
Rh—Cl | 2.3642 (12) | C35—C36 | 1.374 (5) |
P1—C11 | 1.823 (4) | C36—F36 | 1.337 (4) |
P1—C31 | 1.828 (4) | C41—C46 | 1.388 (5) |
P1—C21 | 1.838 (4) | C41—C42 | 1.390 (5) |
P2—C41 | 1.826 (4) | C42—F42 | 1.350 (4) |
P2—C61 | 1.839 (4) | C42—C43 | 1.352 (6) |
P2—C51 | 1.841 (4) | C43—F43 | 1.350 (4) |
C—O | 1.137 (5) | C43—C44 | 1.383 (6) |
C11—C12 | 1.382 (5) | C44—F44 | 1.331 (5) |
C11—C16 | 1.383 (5) | C44—C45 | 1.364 (6) |
C12—F12 | 1.347 (4) | C45—F45 | 1.345 (5) |
C12—C13 | 1.384 (5) | C45—C46 | 1.379 (6) |
C13—F13 | 1.334 (4) | C46—F46 | 1.338 (4) |
C13—C14 | 1.357 (6) | C51—C52 | 1.381 (5) |
C14—F14 | 1.343 (5) | C51—C56 | 1.390 (5) |
C14—C15 | 1.368 (6) | C52—F52 | 1.344 (4) |
C15—F15 | 1.340 (5) | C52—C53 | 1.377 (5) |
C15—C16 | 1.383 (6) | C53—F53 | 1.350 (4) |
C16—F16 | 1.335 (4) | C53—C54 | 1.364 (6) |
C21—C22 | 1.389 (5) | C54—F54 | 1.340 (4) |
C21—C26 | 1.393 (5) | C54—C55 | 1.368 (6) |
C22—F22 | 1.341 (4) | C55—F55 | 1.332 (4) |
C22—C23 | 1.366 (5) | C55—C56 | 1.375 (5) |
C23—F23 | 1.334 (5) | C56—F56 | 1.346 (4) |
C23—C24 | 1.378 (6) | C61—C62 | 1.381 (6) |
C24—F24 | 1.330 (4) | C61—C66 | 1.388 (6) |
C24—C25 | 1.378 (6) | C62—F62 | 1.340 (5) |
C25—F25 | 1.343 (4) | C62—C63 | 1.374 (6) |
C25—C26 | 1.369 (5) | C63—F63 | 1.334 (5) |
C26—F26 | 1.349 (4) | C63—C64 | 1.374 (7) |
C31—C36 | 1.388 (5) | C64—F64 | 1.337 (5) |
C31—C32 | 1.389 (5) | C64—C65 | 1.358 (7) |
C32—F32 | 1.341 (4) | C65—F65 | 1.344 (6) |
C32—C33 | 1.376 (5) | C65—C66 | 1.385 (6) |
C33—F33 | 1.345 (4) | C66—F66 | 1.341 (5) |
C33—C34 | 1.364 (5) | | |
| | | |
C—Rh—P2 | 91.73 (13) | F34—C34—C33 | 119.7 (4) |
C—Rh—P1 | 93.71 (13) | F34—C34—C35 | 120.4 (4) |
P2—Rh—P1 | 169.38 (4) | C33—C34—C35 | 119.9 (3) |
C—Rh—Cl | 174.12 (13) | F35—C35—C34 | 120.6 (3) |
P2—Rh—Cl | 85.75 (5) | F35—C35—C36 | 120.1 (3) |
P1—Rh—Cl | 87.96 (5) | C34—C35—C36 | 119.2 (3) |
C11—P1—C31 | 107.11 (17) | F36—C36—C35 | 118.5 (3) |
C11—P1—C21 | 98.83 (17) | F36—C36—C31 | 118.6 (3) |
C31—P1—C21 | 106.63 (17) | C35—C36—C31 | 122.8 (3) |
C11—P1—Rh | 119.18 (14) | C46—C41—C42 | 115.8 (4) |
C31—P1—Rh | 105.96 (12) | C46—C41—P2 | 122.0 (3) |
C21—P1—Rh | 118.18 (12) | C42—C41—P2 | 121.9 (3) |
C41—P2—C61 | 108.54 (18) | F42—C42—C43 | 117.9 (4) |
C41—P2—C51 | 97.59 (17) | F42—C42—C41 | 118.9 (3) |
C61—P2—C51 | 107.00 (17) | C43—C42—C41 | 123.2 (4) |
C41—P2—Rh | 118.76 (13) | F43—C43—C42 | 121.0 (4) |
C61—P2—Rh | 106.01 (13) | F43—C43—C44 | 119.3 (4) |
C51—P2—Rh | 118.21 (13) | C42—C43—C44 | 119.7 (4) |
O—C—Rh | 176.7 (4) | F44—C44—C45 | 120.4 (4) |
C12—C11—C16 | 116.2 (4) | F44—C44—C43 | 120.3 (4) |
C12—C11—P1 | 121.5 (3) | C45—C44—C43 | 119.2 (4) |
C16—C11—P1 | 122.1 (3) | F45—C45—C44 | 120.2 (4) |
F12—C12—C11 | 119.9 (3) | F45—C45—C46 | 119.4 (4) |
F12—C12—C13 | 117.3 (4) | C44—C45—C46 | 120.4 (4) |
C11—C12—C13 | 122.8 (4) | F46—C46—C45 | 117.3 (4) |
F13—C13—C14 | 121.2 (4) | F46—C46—C41 | 120.8 (4) |
F13—C13—C12 | 120.1 (4) | C45—C46—C41 | 121.7 (4) |
C14—C13—C12 | 118.7 (4) | C52—C51—C56 | 115.4 (3) |
F14—C14—C13 | 120.3 (4) | C52—C51—P2 | 129.5 (3) |
F14—C14—C15 | 118.7 (4) | C56—C51—P2 | 115.0 (3) |
C13—C14—C15 | 121.0 (4) | F52—C52—C53 | 117.5 (3) |
F15—C15—C14 | 120.5 (4) | F52—C52—C51 | 120.7 (3) |
F15—C15—C16 | 120.2 (4) | C53—C52—C51 | 121.8 (4) |
C14—C15—C16 | 119.3 (4) | F53—C53—C54 | 119.9 (4) |
F16—C16—C15 | 117.6 (4) | F53—C53—C52 | 119.3 (4) |
F16—C16—C11 | 120.4 (4) | C54—C53—C52 | 120.8 (4) |
C15—C16—C11 | 122.0 (4) | F54—C54—C53 | 120.6 (4) |
C22—C21—C26 | 114.7 (4) | F54—C54—C55 | 119.8 (4) |
C22—C21—P1 | 128.7 (3) | C53—C54—C55 | 119.6 (4) |
C26—C21—P1 | 116.5 (3) | F55—C55—C54 | 120.5 (4) |
F22—C22—C23 | 116.5 (4) | F55—C55—C56 | 120.6 (4) |
F22—C22—C21 | 120.6 (3) | C54—C55—C56 | 118.9 (4) |
C23—C22—C21 | 122.9 (4) | F56—C56—C55 | 117.0 (3) |
F23—C23—C22 | 120.5 (4) | F56—C56—C51 | 119.4 (3) |
F23—C23—C24 | 119.2 (4) | C55—C56—C51 | 123.5 (4) |
C22—C23—C24 | 120.4 (4) | C62—C61—C66 | 116.4 (4) |
F24—C24—C25 | 120.9 (4) | C62—C61—P2 | 125.8 (3) |
F24—C24—C23 | 120.2 (4) | C66—C61—P2 | 116.7 (3) |
C25—C24—C23 | 118.9 (4) | F62—C62—C63 | 116.7 (4) |
F25—C25—C26 | 120.3 (4) | F62—C62—C61 | 120.8 (4) |
F25—C25—C24 | 120.1 (4) | C63—C62—C61 | 122.5 (5) |
C26—C25—C24 | 119.5 (4) | F63—C63—C62 | 120.4 (5) |
F26—C26—C25 | 117.7 (3) | F63—C63—C64 | 120.2 (4) |
F26—C26—C21 | 118.8 (4) | C62—C63—C64 | 119.5 (5) |
C25—C26—C21 | 123.5 (4) | F64—C64—C65 | 120.3 (5) |
C36—C31—C32 | 115.8 (3) | F64—C64—C63 | 119.7 (5) |
C36—C31—P1 | 116.9 (3) | C65—C64—C63 | 120.0 (4) |
C32—C31—P1 | 126.3 (3) | F65—C65—C64 | 120.8 (4) |
F32—C32—C33 | 116.0 (3) | F65—C65—C66 | 119.1 (5) |
F32—C32—C31 | 122.1 (3) | C64—C65—C66 | 120.0 (5) |
C33—C32—C31 | 121.9 (4) | F66—C66—C65 | 118.4 (4) |
F33—C33—C34 | 119.5 (3) | F66—C66—C61 | 119.9 (4) |
F33—C33—C32 | 120.3 (4) | C65—C66—C61 | 121.7 (5) |
C34—C33—C32 | 120.2 (4) | | |
| | | |
C—Rh—P1—C11 | −111.59 (19) | C—Rh—P2—C41 | 127.88 (19) |
C—Rh—P1—C21 | 8.32 (19) | C—Rh—P2—C51 | 10.14 (19) |
C—Rh—P1—C31 | 127.72 (18) | C—Rh—P2—C61 | −109.79 (19) |
Comparative geometrical data for trans-[MCl(CO)L2] (M is Rh or Ir and L is
phosphine) complexes topM | L | M—P | P—M—P | QT | QE | type | note |
Rh | P(C6F5)3 | 2.2798 (14) | 169.38 (4) | 173 | 172 | 1 | (a) |
| | 2.2996 (14) | | 173 | 173 | | |
Ir | P(C6F5)3 | 2.294 | 169.8 | 173 | 173 | 1 | (b) |
| | 2.283 | | 172 | 172 | | |
Rh | P(2,6-F2C6H3)2Ph | 2.3100 (13) | 180.0 | 162 | 161 | 2 | (c), (3) |
| | | | 166 | 165 | | |
Ir | P(2,6-F2C6H3)2Ph | 2.3045 (13) | 180.0 | 158 | 157 | 2 | (c), (3) |
| | | | 159 | 158 | | |
Ir | P(2,6-F2C6H3)3 | 2.3025 (12) | 180.0 | 171 | 170 | 2 | (c) |
(1) No disorder in Cl—M—C≡O. (2) Statistical disorder (50%) in
Cl—M—C≡O. (3) Disorder of the Ph and 2,6-F2C6H4 substituents
yields two cone angle values. (a) This work. (b) Selke et al.,
1995). (c) Corcoran et al., 2000). |
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