Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616008536/ly3032sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229616008536/ly3032Isup2.hkl | |
MDL mol file https://doi.org/10.1107/S2053229616008536/ly3032Isup3.mol | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229616008536/ly3032sup4.pdf |
CCDC reference: 1450635
Data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
[Rh(CH3BN)(CO)(C18H15P)2] | F(000) = 1424 |
Mr = 695.31 | Dx = 1.411 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54178 Å |
a = 13.9227 (1) Å | Cell parameters from 33390 reflections |
b = 12.3500 (1) Å | θ = 4.2–73.5° |
c = 19.7966 (1) Å | µ = 5.38 mm−1 |
β = 105.987 (1)° | T = 123 K |
V = 3272.28 (4) Å3 | Plate, yellow |
Z = 4 | 0.23 × 0.13 × 0.04 mm |
Agilent SuperNova Single Source diffractometer with an Atlas detector | 6570 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 6129 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.027 |
Detector resolution: 5.1773 pixels mm-1 | θmax = 73.7°, θmin = 3.3° |
ω scans | h = −17→17 |
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2014) | k = −14→15 |
Tmin = 0.186, Tmax = 0.706 | l = −24→24 |
45590 measured reflections |
Refinement on F2 | 72 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.021 | H-atom parameters constrained |
wR(F2) = 0.056 | w = 1/[σ2(Fo2) + (0.0325P)2 + 1.0597P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.003 |
6570 reflections | Δρmax = 0.36 e Å−3 |
452 parameters | Δρmin = −0.56 e Å−3 |
Experimental. CrysAlisPro, Agilent Technologies, Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET) (compiled Feb 11 2014,18:09:27) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Crystallographic data and details of diffraction experiment for (2) are given in the Table 1 and deposited in Cambridge Crystallographic Data Centre under the code CCDC 1450635. |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Rh1 | 0.73503 (2) | 0.56499 (2) | 0.41983 (2) | 0.02494 (5) | |
N1 | 0.82165 (11) | 0.53014 (11) | 0.51849 (7) | 0.0326 (3) | |
C1 | 0.87733 (15) | 0.50901 (14) | 0.57081 (9) | 0.0370 (4) | |
B1 | 0.9596 (3) | 0.4798 (2) | 0.64131 (13) | 0.0686 (9) | |
H1A | 1.0164 | 0.4480 | 0.6303 | 0.103* | |
H1B | 0.9324 | 0.4293 | 0.6680 | 0.103* | |
H1C | 0.9799 | 0.5444 | 0.6684 | 0.103* | |
C2 | 0.65934 (13) | 0.59485 (13) | 0.33044 (10) | 0.0346 (4) | |
O1 | 0.61246 (11) | 0.61247 (11) | 0.27439 (7) | 0.0492 (4) | |
P1 | 0.69357 (3) | 0.38432 (3) | 0.39413 (2) | 0.02617 (9) | |
C111 | 0.74308 (13) | 0.28177 (13) | 0.46076 (8) | 0.0300 (3) | |
C112 | 0.84580 (14) | 0.28016 (14) | 0.49117 (9) | 0.0344 (4) | |
H112 | 0.8858 | 0.3332 | 0.4794 | 0.041* | |
C113 | 0.88900 (15) | 0.19970 (14) | 0.53907 (9) | 0.0395 (4) | |
H113 | 0.9576 | 0.1994 | 0.5597 | 0.047* | |
C114 | 0.82958 (17) | 0.12001 (14) | 0.55588 (9) | 0.0417 (5) | |
H114 | 0.8584 | 0.0660 | 0.5878 | 0.050* | |
C115 | 0.72795 (17) | 0.12046 (14) | 0.52548 (10) | 0.0436 (5) | |
H115 | 0.6885 | 0.0664 | 0.5367 | 0.052* | |
C116 | 0.68388 (15) | 0.20139 (13) | 0.47805 (10) | 0.0373 (4) | |
H116 | 0.6151 | 0.2017 | 0.4580 | 0.045* | |
C121 | 0.55822 (12) | 0.37601 (11) | 0.37490 (8) | 0.0252 (3) | |
C122 | 0.51429 (12) | 0.39827 (12) | 0.42911 (8) | 0.0279 (3) | |
H122 | 0.5546 | 0.4086 | 0.4746 | 0.033* | |
C123 | 0.41169 (13) | 0.40499 (14) | 0.41564 (9) | 0.0323 (3) | |
H123 | 0.3832 | 0.4190 | 0.4521 | 0.039* | |
C124 | 0.35131 (14) | 0.39082 (17) | 0.34787 (10) | 0.0419 (4) | |
H124 | 0.2823 | 0.3961 | 0.3386 | 0.050* | |
C125 | 0.39386 (15) | 0.36882 (19) | 0.29399 (10) | 0.0482 (5) | |
H125 | 0.3531 | 0.3591 | 0.2485 | 0.058* | |
C126 | 0.49690 (14) | 0.36117 (15) | 0.30718 (9) | 0.0374 (4) | |
H126 | 0.5249 | 0.3461 | 0.2706 | 0.045* | |
C131 | 0.7183 (7) | 0.3134 (6) | 0.3137 (4) | 0.0225 (14) | 0.5 |
C132 | 0.7846 (6) | 0.3640 (5) | 0.2844 (4) | 0.0324 (14) | 0.5 |
H132 | 0.8072 | 0.4336 | 0.2983 | 0.039* | 0.5 |
C133 | 0.8175 (5) | 0.3098 (7) | 0.2336 (3) | 0.0413 (16) | 0.5 |
H133 | 0.8650 | 0.3418 | 0.2148 | 0.050* | 0.5 |
C134 | 0.7806 (5) | 0.2101 (6) | 0.2111 (3) | 0.0482 (15) | 0.5 |
H134 | 0.8020 | 0.1747 | 0.1764 | 0.058* | 0.5 |
C135 | 0.7119 (5) | 0.1615 (4) | 0.2395 (3) | 0.0502 (13) | 0.5 |
H135 | 0.6865 | 0.0937 | 0.2235 | 0.060* | 0.5 |
C136 | 0.6799 (4) | 0.2130 (5) | 0.2921 (3) | 0.0361 (11) | 0.5 |
H136 | 0.6339 | 0.1803 | 0.3119 | 0.043* | 0.5 |
C141 | 0.7377 (7) | 0.3386 (7) | 0.3256 (5) | 0.0234 (14) | 0.5 |
C142 | 0.7972 (6) | 0.3993 (5) | 0.2942 (4) | 0.0253 (11) | 0.5 |
H142 | 0.8127 | 0.4703 | 0.3090 | 0.030* | 0.5 |
C143 | 0.8349 (4) | 0.3567 (4) | 0.2405 (3) | 0.0316 (12) | 0.5 |
H143 | 0.8722 | 0.4000 | 0.2187 | 0.038* | 0.5 |
C144 | 0.8157 (5) | 0.2506 (6) | 0.2208 (3) | 0.0350 (13) | 0.5 |
H144 | 0.8410 | 0.2219 | 0.1858 | 0.042* | 0.5 |
C145 | 0.7602 (4) | 0.1862 (4) | 0.2518 (3) | 0.0367 (10) | 0.5 |
H145 | 0.7480 | 0.1144 | 0.2381 | 0.044* | 0.5 |
C146 | 0.7218 (4) | 0.2292 (5) | 0.3043 (3) | 0.0302 (11) | 0.5 |
H146 | 0.6849 | 0.1849 | 0.3257 | 0.036* | 0.5 |
P2 | 0.74681 (3) | 0.74960 (3) | 0.44377 (2) | 0.02491 (8) | |
C211 | 0.62427 (13) | 0.81437 (15) | 0.41329 (8) | 0.0348 (4) | |
C212 | 0.61247 (17) | 0.92239 (17) | 0.39291 (10) | 0.0448 (5) | |
H212 | 0.6681 | 0.9649 | 0.3945 | 0.054* | |
C213 | 0.51675 (19) | 0.9667 (2) | 0.37006 (11) | 0.0607 (7) | |
H213 | 0.5088 | 1.0388 | 0.3559 | 0.073* | |
C214 | 0.43431 (18) | 0.9047 (2) | 0.36835 (11) | 0.0644 (8) | |
H214 | 0.3708 | 0.9348 | 0.3529 | 0.077* | |
C215 | 0.44537 (15) | 0.7987 (2) | 0.38930 (11) | 0.0574 (6) | |
H215 | 0.3893 | 0.7575 | 0.3889 | 0.069* | |
C216 | 0.54004 (13) | 0.75242 (19) | 0.41123 (9) | 0.0430 (5) | |
H216 | 0.5470 | 0.6800 | 0.4245 | 0.052* | |
C221 | 0.79140 (12) | 0.78914 (12) | 0.53606 (8) | 0.0287 (3) | |
C222 | 0.72855 (14) | 0.83414 (13) | 0.57257 (9) | 0.0341 (4) | |
H222 | 0.6612 | 0.8449 | 0.5500 | 0.041* | |
C223 | 0.76682 (17) | 0.86292 (14) | 0.64285 (10) | 0.0413 (4) | |
H223 | 0.7247 | 0.8928 | 0.6671 | 0.050* | |
C224 | 0.86659 (17) | 0.84758 (14) | 0.67696 (9) | 0.0412 (4) | |
H224 | 0.8918 | 0.8685 | 0.7236 | 0.049* | |
C225 | 0.92912 (15) | 0.80071 (14) | 0.64131 (9) | 0.0372 (4) | |
H225 | 0.9961 | 0.7889 | 0.6644 | 0.045* | |
C226 | 0.89155 (13) | 0.77142 (13) | 0.57118 (9) | 0.0314 (3) | |
H226 | 0.9336 | 0.7398 | 0.5475 | 0.038* | |
C231 | 0.82451 (12) | 0.82938 (12) | 0.40206 (8) | 0.0255 (3) | |
C232 | 0.85997 (15) | 0.93094 (12) | 0.42820 (9) | 0.0338 (4) | |
H232 | 0.8507 | 0.9548 | 0.4705 | 0.041* | |
C233 | 0.90894 (15) | 0.99662 (13) | 0.39167 (10) | 0.0370 (4) | |
H233 | 0.9319 | 1.0645 | 0.4093 | 0.044* | |
C234 | 0.92371 (14) | 0.96111 (13) | 0.32870 (9) | 0.0325 (3) | |
H234 | 0.9553 | 1.0058 | 0.3036 | 0.039* | |
C235 | 0.89148 (12) | 0.85938 (13) | 0.30336 (8) | 0.0289 (3) | |
H235 | 0.9027 | 0.8351 | 0.2617 | 0.035* | |
C236 | 0.84240 (11) | 0.79315 (12) | 0.33991 (8) | 0.0259 (3) | |
H236 | 0.8214 | 0.7244 | 0.3229 | 0.031* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rh1 | 0.02319 (7) | 0.02207 (7) | 0.02976 (7) | 0.00205 (4) | 0.00763 (5) | 0.01014 (4) |
N1 | 0.0433 (8) | 0.0251 (7) | 0.0302 (7) | 0.0081 (6) | 0.0114 (6) | 0.0069 (6) |
C1 | 0.0586 (11) | 0.0243 (8) | 0.0285 (8) | 0.0063 (8) | 0.0127 (8) | 0.0030 (6) |
B1 | 0.116 (3) | 0.0364 (12) | 0.0319 (11) | −0.0026 (14) | −0.0152 (13) | 0.0041 (10) |
C2 | 0.0331 (9) | 0.0222 (7) | 0.0449 (10) | −0.0041 (6) | 0.0047 (7) | 0.0115 (7) |
O1 | 0.0528 (8) | 0.0356 (7) | 0.0443 (7) | −0.0076 (6) | −0.0116 (6) | 0.0153 (6) |
P1 | 0.0332 (2) | 0.02002 (18) | 0.02971 (19) | 0.00715 (15) | 0.01613 (16) | 0.00809 (14) |
C111 | 0.0450 (9) | 0.0221 (7) | 0.0283 (7) | 0.0138 (7) | 0.0191 (7) | 0.0070 (6) |
C112 | 0.0470 (10) | 0.0258 (8) | 0.0332 (8) | 0.0119 (7) | 0.0155 (7) | 0.0045 (6) |
C113 | 0.0556 (11) | 0.0311 (9) | 0.0317 (8) | 0.0194 (8) | 0.0119 (8) | 0.0022 (7) |
C114 | 0.0731 (13) | 0.0288 (9) | 0.0295 (8) | 0.0263 (9) | 0.0246 (9) | 0.0096 (7) |
C115 | 0.0711 (13) | 0.0268 (8) | 0.0474 (10) | 0.0201 (9) | 0.0407 (10) | 0.0151 (8) |
C116 | 0.0519 (11) | 0.0256 (8) | 0.0438 (9) | 0.0140 (7) | 0.0291 (8) | 0.0122 (7) |
C121 | 0.0352 (8) | 0.0135 (6) | 0.0293 (7) | −0.0021 (6) | 0.0127 (6) | 0.0013 (5) |
C122 | 0.0327 (8) | 0.0241 (7) | 0.0270 (7) | −0.0013 (6) | 0.0087 (6) | −0.0021 (6) |
C123 | 0.0322 (8) | 0.0320 (8) | 0.0353 (8) | −0.0051 (7) | 0.0138 (7) | −0.0015 (7) |
C124 | 0.0307 (9) | 0.0524 (11) | 0.0411 (9) | −0.0185 (8) | 0.0073 (7) | −0.0001 (8) |
C125 | 0.0441 (11) | 0.0664 (13) | 0.0310 (9) | −0.0280 (10) | 0.0050 (8) | −0.0064 (9) |
C126 | 0.0476 (10) | 0.0377 (9) | 0.0305 (8) | −0.0160 (8) | 0.0168 (7) | −0.0072 (7) |
C131 | 0.038 (4) | 0.015 (4) | 0.016 (3) | 0.005 (2) | 0.009 (2) | −0.005 (2) |
C132 | 0.026 (2) | 0.044 (4) | 0.022 (2) | 0.004 (3) | −0.0008 (17) | −0.005 (3) |
C133 | 0.033 (3) | 0.061 (5) | 0.032 (3) | 0.008 (4) | 0.012 (2) | 0.003 (4) |
C134 | 0.056 (4) | 0.060 (4) | 0.028 (2) | 0.030 (3) | 0.011 (3) | −0.007 (3) |
C135 | 0.078 (4) | 0.034 (3) | 0.036 (2) | 0.021 (3) | 0.011 (3) | −0.0056 (18) |
C136 | 0.058 (3) | 0.020 (2) | 0.031 (2) | 0.003 (2) | 0.014 (2) | −0.0030 (16) |
C141 | 0.036 (3) | 0.012 (3) | 0.020 (3) | 0.005 (2) | 0.005 (2) | −0.005 (2) |
C142 | 0.024 (2) | 0.029 (3) | 0.024 (3) | 0.000 (2) | 0.0085 (18) | −0.003 (2) |
C143 | 0.028 (2) | 0.039 (3) | 0.031 (2) | 0.005 (2) | 0.0139 (18) | 0.006 (2) |
C144 | 0.039 (3) | 0.039 (4) | 0.027 (3) | 0.013 (3) | 0.009 (2) | −0.001 (3) |
C145 | 0.048 (3) | 0.031 (2) | 0.029 (2) | 0.0110 (19) | 0.007 (2) | −0.0034 (17) |
C146 | 0.038 (3) | 0.027 (3) | 0.026 (2) | 0.000 (2) | 0.009 (2) | 0.0008 (16) |
P2 | 0.02629 (18) | 0.02312 (18) | 0.02792 (18) | 0.00674 (14) | 0.01181 (14) | 0.00907 (14) |
C211 | 0.0341 (8) | 0.0471 (10) | 0.0274 (8) | 0.0184 (8) | 0.0157 (7) | 0.0135 (7) |
C212 | 0.0519 (12) | 0.0492 (11) | 0.0398 (10) | 0.0289 (9) | 0.0234 (9) | 0.0192 (8) |
C213 | 0.0710 (15) | 0.0741 (15) | 0.0440 (11) | 0.0520 (13) | 0.0276 (11) | 0.0276 (11) |
C214 | 0.0505 (13) | 0.111 (2) | 0.0361 (10) | 0.0524 (14) | 0.0202 (9) | 0.0251 (12) |
C215 | 0.0345 (10) | 0.1048 (19) | 0.0374 (10) | 0.0248 (11) | 0.0173 (8) | 0.0179 (11) |
C216 | 0.0331 (9) | 0.0663 (13) | 0.0336 (9) | 0.0147 (9) | 0.0159 (7) | 0.0177 (9) |
C221 | 0.0385 (8) | 0.0210 (7) | 0.0301 (8) | 0.0060 (6) | 0.0154 (7) | 0.0103 (6) |
C222 | 0.0466 (10) | 0.0268 (8) | 0.0348 (8) | 0.0108 (7) | 0.0213 (7) | 0.0127 (7) |
C223 | 0.0690 (13) | 0.0286 (8) | 0.0357 (9) | 0.0118 (8) | 0.0301 (9) | 0.0109 (7) |
C224 | 0.0725 (13) | 0.0260 (8) | 0.0275 (8) | 0.0034 (8) | 0.0178 (8) | 0.0099 (7) |
C225 | 0.0499 (10) | 0.0273 (8) | 0.0326 (8) | 0.0006 (7) | 0.0080 (7) | 0.0108 (7) |
C226 | 0.0392 (9) | 0.0253 (8) | 0.0317 (8) | 0.0047 (7) | 0.0130 (7) | 0.0065 (6) |
C231 | 0.0304 (8) | 0.0200 (7) | 0.0294 (7) | 0.0075 (6) | 0.0137 (6) | 0.0057 (6) |
C232 | 0.0538 (11) | 0.0209 (7) | 0.0351 (8) | 0.0056 (7) | 0.0265 (8) | 0.0014 (6) |
C233 | 0.0622 (11) | 0.0159 (7) | 0.0406 (9) | −0.0007 (7) | 0.0271 (8) | −0.0010 (7) |
C234 | 0.0462 (9) | 0.0232 (7) | 0.0343 (8) | −0.0008 (7) | 0.0217 (7) | 0.0042 (6) |
C235 | 0.0352 (8) | 0.0271 (8) | 0.0284 (7) | 0.0003 (6) | 0.0154 (6) | −0.0012 (6) |
C236 | 0.0297 (7) | 0.0200 (7) | 0.0297 (7) | 0.0015 (6) | 0.0114 (6) | 0.0007 (6) |
Rh1—N1 | 2.0389 (14) | C141—C142 | 1.385 (14) |
Rh1—C2 | 1.8305 (18) | C141—C146 | 1.414 (7) |
Rh1—P1 | 2.3257 (4) | C142—H142 | 0.9300 |
Rh1—P2 | 2.3253 (4) | C142—C143 | 1.410 (11) |
N1—C1 | 1.140 (2) | C143—H143 | 0.9300 |
C1—B1 | 1.584 (3) | C143—C144 | 1.373 (7) |
B1—H1A | 0.9600 | C144—H144 | 0.9300 |
B1—H1B | 0.9600 | C144—C145 | 1.367 (8) |
B1—H1C | 0.9600 | C145—H145 | 0.9300 |
C2—O1 | 1.143 (2) | C145—C146 | 1.398 (8) |
P1—C111 | 1.8216 (15) | C146—H146 | 0.9300 |
P1—C121 | 1.8197 (16) | P2—C211 | 1.8296 (16) |
P1—C131 | 1.929 (8) | P2—C221 | 1.8268 (17) |
P1—C141 | 1.732 (10) | P2—C231 | 1.8207 (15) |
C111—C112 | 1.391 (3) | C211—C212 | 1.390 (3) |
C111—C116 | 1.392 (2) | C211—C216 | 1.391 (3) |
C112—H112 | 0.9300 | C212—H212 | 0.9300 |
C112—C113 | 1.391 (2) | C212—C213 | 1.396 (3) |
C113—H113 | 0.9300 | C213—H213 | 0.9300 |
C113—C114 | 1.384 (3) | C213—C214 | 1.373 (4) |
C114—H114 | 0.9300 | C214—H214 | 0.9300 |
C114—C115 | 1.377 (3) | C214—C215 | 1.369 (4) |
C115—H115 | 0.9300 | C215—H215 | 0.9300 |
C115—C116 | 1.393 (2) | C215—C216 | 1.392 (3) |
C116—H116 | 0.9300 | C216—H216 | 0.9300 |
C121—C122 | 1.401 (2) | C221—C222 | 1.395 (2) |
C121—C126 | 1.389 (2) | C221—C226 | 1.394 (2) |
C122—H122 | 0.9300 | C222—H222 | 0.9300 |
C122—C123 | 1.382 (2) | C222—C223 | 1.392 (3) |
C123—H123 | 0.9300 | C223—H223 | 0.9300 |
C123—C124 | 1.384 (3) | C223—C224 | 1.380 (3) |
C124—H124 | 0.9300 | C224—H224 | 0.9300 |
C124—C125 | 1.382 (3) | C224—C225 | 1.389 (3) |
C125—H125 | 0.9300 | C225—H225 | 0.9300 |
C125—C126 | 1.389 (3) | C225—C226 | 1.390 (2) |
C126—H126 | 0.9300 | C226—H226 | 0.9300 |
C131—C132 | 1.370 (14) | C231—C232 | 1.394 (2) |
C131—C136 | 1.371 (7) | C231—C236 | 1.395 (2) |
C132—H132 | 0.9300 | C232—H232 | 0.9300 |
C132—C133 | 1.387 (11) | C232—C233 | 1.385 (2) |
C133—H133 | 0.9300 | C233—H233 | 0.9300 |
C133—C134 | 1.361 (9) | C233—C234 | 1.389 (2) |
C134—H134 | 0.9300 | C234—H234 | 0.9300 |
C134—C135 | 1.375 (9) | C234—C235 | 1.381 (2) |
C135—H135 | 0.9300 | C235—H235 | 0.9300 |
C135—C136 | 1.392 (8) | C235—C236 | 1.390 (2) |
C136—H136 | 0.9300 | C236—H236 | 0.9300 |
N1—Rh1—P1 | 93.02 (4) | C142—C141—P1 | 124.1 (5) |
N1—Rh1—P2 | 91.25 (4) | C142—C141—C146 | 116.6 (8) |
C2—Rh1—N1 | 178.72 (7) | C146—C141—P1 | 119.0 (7) |
C2—Rh1—P1 | 86.54 (5) | C141—C142—H142 | 119.0 |
C2—Rh1—P2 | 89.37 (5) | C141—C142—C143 | 121.9 (5) |
P2—Rh1—P1 | 169.933 (14) | C143—C142—H142 | 119.0 |
C1—N1—Rh1 | 173.47 (15) | C142—C143—H143 | 120.4 |
N1—C1—B1 | 176.7 (2) | C144—C143—C142 | 119.1 (6) |
C1—B1—H1A | 109.5 | C144—C143—H143 | 120.4 |
C1—B1—H1B | 109.5 | C143—C144—H144 | 119.4 |
C1—B1—H1C | 109.5 | C145—C144—C143 | 121.2 (6) |
H1A—B1—H1B | 109.5 | C145—C144—H144 | 119.4 |
H1A—B1—H1C | 109.5 | C144—C145—H145 | 120.3 |
H1B—B1—H1C | 109.5 | C144—C145—C146 | 119.5 (5) |
O1—C2—Rh1 | 179.25 (18) | C146—C145—H145 | 120.3 |
C111—P1—Rh1 | 119.15 (6) | C141—C146—H146 | 119.2 |
C111—P1—C131 | 99.4 (3) | C145—C146—C141 | 121.6 (6) |
C121—P1—Rh1 | 106.28 (5) | C145—C146—H146 | 119.2 |
C121—P1—C111 | 106.02 (7) | C211—P2—Rh1 | 110.76 (7) |
C121—P1—C131 | 102.2 (3) | C221—P2—Rh1 | 116.83 (5) |
C131—P1—Rh1 | 121.8 (2) | C221—P2—C211 | 104.01 (8) |
C141—P1—Rh1 | 111.3 (3) | C231—P2—Rh1 | 117.10 (5) |
C141—P1—C111 | 101.3 (3) | C231—P2—C211 | 103.32 (7) |
C141—P1—C121 | 112.9 (3) | C231—P2—C221 | 103.19 (7) |
C112—C111—P1 | 117.54 (12) | C212—C211—P2 | 122.69 (15) |
C112—C111—C116 | 119.43 (15) | C212—C211—C216 | 119.20 (17) |
C116—C111—P1 | 122.84 (14) | C216—C211—P2 | 118.10 (14) |
C111—C112—H112 | 119.8 | C211—C212—H212 | 120.1 |
C111—C112—C113 | 120.36 (17) | C211—C212—C213 | 119.8 (2) |
C113—C112—H112 | 119.8 | C213—C212—H212 | 120.1 |
C112—C113—H113 | 120.1 | C212—C213—H213 | 119.8 |
C114—C113—C112 | 119.82 (19) | C214—C213—C212 | 120.4 (2) |
C114—C113—H113 | 120.1 | C214—C213—H213 | 119.8 |
C113—C114—H114 | 119.9 | C213—C214—H214 | 119.9 |
C115—C114—C113 | 120.16 (16) | C215—C214—C213 | 120.18 (19) |
C115—C114—H114 | 119.9 | C215—C214—H214 | 119.9 |
C114—C115—H115 | 119.8 | C214—C215—H215 | 119.8 |
C114—C115—C116 | 120.44 (18) | C214—C215—C216 | 120.4 (2) |
C116—C115—H115 | 119.8 | C216—C215—H215 | 119.8 |
C111—C116—C115 | 119.79 (19) | C211—C216—C215 | 120.1 (2) |
C111—C116—H116 | 120.1 | C211—C216—H216 | 120.0 |
C115—C116—H116 | 120.1 | C215—C216—H216 | 120.0 |
C122—C121—P1 | 118.29 (12) | C222—C221—P2 | 122.41 (13) |
C126—C121—P1 | 122.36 (12) | C226—C221—P2 | 118.35 (12) |
C126—C121—C122 | 118.90 (15) | C226—C221—C222 | 119.24 (16) |
C121—C122—H122 | 119.7 | C221—C222—H222 | 120.1 |
C123—C122—C121 | 120.68 (15) | C223—C222—C221 | 119.85 (18) |
C123—C122—H122 | 119.7 | C223—C222—H222 | 120.1 |
C122—C123—H123 | 120.0 | C222—C223—H223 | 119.6 |
C122—C123—C124 | 119.94 (16) | C224—C223—C222 | 120.71 (16) |
C124—C123—H123 | 120.0 | C224—C223—H223 | 119.6 |
C123—C124—H124 | 120.1 | C223—C224—H224 | 120.1 |
C125—C124—C123 | 119.87 (17) | C223—C224—C225 | 119.73 (17) |
C125—C124—H124 | 120.1 | C225—C224—H224 | 120.1 |
C124—C125—H125 | 119.7 | C224—C225—H225 | 120.0 |
C124—C125—C126 | 120.55 (17) | C224—C225—C226 | 119.99 (18) |
C126—C125—H125 | 119.7 | C226—C225—H225 | 120.0 |
C121—C126—C125 | 120.07 (16) | C221—C226—H226 | 119.8 |
C121—C126—H126 | 120.0 | C225—C226—C221 | 120.47 (16) |
C125—C126—H126 | 120.0 | C225—C226—H226 | 119.8 |
C132—C131—P1 | 115.9 (4) | C232—C231—P2 | 120.82 (11) |
C132—C131—C136 | 122.0 (7) | C232—C231—C236 | 119.01 (14) |
C136—C131—P1 | 121.7 (6) | C236—C231—P2 | 119.95 (12) |
C131—C132—H132 | 120.5 | C231—C232—H232 | 119.7 |
C131—C132—C133 | 118.9 (6) | C233—C232—C231 | 120.53 (15) |
C133—C132—H132 | 120.5 | C233—C232—H232 | 119.7 |
C132—C133—H133 | 119.9 | C232—C233—H233 | 120.0 |
C134—C133—C132 | 120.2 (6) | C232—C233—C234 | 119.98 (16) |
C134—C133—H133 | 119.9 | C234—C233—H233 | 120.0 |
C133—C134—H134 | 119.9 | C233—C234—H234 | 120.0 |
C133—C134—C135 | 120.3 (5) | C235—C234—C233 | 119.96 (15) |
C135—C134—H134 | 119.9 | C235—C234—H234 | 120.0 |
C134—C135—H135 | 119.7 | C234—C235—H235 | 119.9 |
C134—C135—C136 | 120.5 (6) | C234—C235—C236 | 120.23 (14) |
C136—C135—H135 | 119.7 | C236—C235—H235 | 119.9 |
C131—C136—C135 | 118.0 (7) | C231—C236—H236 | 119.9 |
C131—C136—H136 | 121.0 | C235—C236—C231 | 120.22 (14) |
C135—C136—H136 | 121.0 | C235—C236—H236 | 119.9 |
Parameter | X = F | X = Cl, (1) | X = I | X = NCO | X = NCBH3 (2) |
(Wierzbicki et al., 1996) | (Ceriotti et al., 1983) | (Basson et al., 1990) | (Wierzbicki et al., 1996) | This work | |
Rh—X | 2.046 (2) | 2.395 (1) | 2.683 (1) | 2.047 (2) | 2.0389 (14) |
Rh—P | 2.3304 (7) 2.3236 (7) | 2.333 (1) 2.327 (1) | 2.336 (2) 2.316 (2) | 2.3293 (6) 2.3313 (6) | 2.3253 (4) 2.3257 (4) |
Rh—C | 1.796 (3) | 1.821 (5) | 1.81 (1) | 1.829 (2) | 1.8305 (18) |
C—O | 1.151 (4) | 1.141 (6) | 1.14 (1) | 1.150 (3) | 1.143 (2) |
νCO | 1971a | 1978b | 1961d | 1980.5a | 1998c |
1978c (this work) |
Notes: (a) CH2Cl2 solution; (b) Nujol mulls; (c) CHCl3 solution; (d) CS2 solution (Grinberg et al., 1968). |
Compound | νCO (cm-1) | 1JC–Rh (Hz) | 1JC–P (Hz) |
(1) | 1978 | 74.3 | 45.8 |
(2) | 1998 | 69.8 | 47.2 |