θ range for data collection 1.60 to 25.77°
Index ranges -22 ≤ h ≤ 22 / -19 ≤ k ≤ 20 / -26 ≤ l ≤ 27 Reflections collected 76320
Independent reflections 11310 (Rint = 0.0532) Completeness to θ = 25.77° 0.984
Absorption correction integration
Max. and min. transmission 0.8879 and 0.7371
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 10162 / 0 / 709
Goodness-of-fit on F2 1.330
R indices [I > 2σ(I)] R1 = 0.0727 / wR2 = 0.1620 R indices (all data) R1 = 0.0806 / wR2 = 0.1646 Largest diff. peak and hole 2.035 and -1.248
Remarks
Hydrogen atoms and a non-coordinating triflate counterion are omitted. The unit cell contains two independent molecules in the asymmetric unit.
Table 9-2: Crystallographic data of [(dippp)Pd(OH2)(OTf)](OTf)
θ range for data collection 1.93 to 28.00°
Index ranges -39 ≤ h ≤ 38 / -13 ≤ k ≤ 13 / -28 ≤ l ≤ 28 Reflections collected 43893
Independent reflections 6573 (Rint = 0.0364) Completeness to θ = 28.00° 0.991
Absorption correction integration
Max. and min. transmission 0.8301 and 0.6751
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 5641 / 0 / 332
Goodness-of-fit on F2 1.032
R indices [I > 2σ(I)] R1 = 0.0235 / wR2 = 0.0493 R indices (all data) R1 = 0.0323 / wR2 = 0.0510 Largest diff. peak and hole 0.380 and -0.514
Remarks
Hydrogen atoms (except from coordinated H2O) and a non-coordinating triflate counterion are omitted.
Table 9-3: Crystallographic data of [(depp)Pd(OTf)2]
θ range for data collection 2.36 to 27.97°
Index ranges -18 ≤ h ≤ 18 / -12 ≤ k ≤ 12 / -23 ≤ l ≤ 23 Reflections collected 30736
Independent reflections 5475 (Rint = 0.0434) Completeness to θ = 27.97° 0.993
Absorption correction integration
Max. and min. transmission 0.8364 and 0.6026
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 4707 / 0 / 275
Goodness-of-fit on F2 1.023
R indices [I > 2σ(I)] R1 = 0.0282 / wR2 = 0.0601 R indices (all data) R1 = 0.0369 / wR2 = 0.0624 Largest diff. peak and hole 0.645 and -0.644
Remarks Hydrogen atoms are omitted.
Table 9-4: Crystallographic data of [(dtbpb)Pd(OTf)](OTf)
θ range for data collection 1.90 to 28.00°
Index ranges -14 ≤ h ≤ 14 / -14 ≤ k ≤ 14 / -16 ≤ l ≤ 16 Reflections collected 24930
Independent reflections 7211 (Rint = 0.1033) Completeness to θ = 28.00° 0.986
Absorption correction integration
Max. and min. transmission 0.8945 and 0.6556
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 6619 / 0 / 364
Goodness-of-fit on F2 1.042
R indices [I > 2σ(I)] R1 = 0.0252 / wR2 = 0.0516 R indices (all data) R1 = 0.0306 / wR2 = 0.0525 Largest diff. peak and hole 0.789 and -0.545
Remarks Hydrogen atoms and a non-coordinating triflate counterion are omitted.
Table 9-5: Crystallographic data of [(dtbpe)Pd(OH2)(OTf)](OTf)
θ range for data collection 2.06 to 26.82°
Index ranges -14 ≤ h ≤ 14 / -19 ≤ k ≤ 19 / -24 ≤ l ≤ 24 Reflections collected 42616
Independent reflections 6260 (Rint = 0.0508) Completeness to θ = 26.82° 0.989
Absorption correction integration
Max. and min. transmission 0.8550 and 0.7207
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 5399 / 0 / 357
Goodness-of-fit on F2 1.036
R indices [I > 2σ(I)] R1 = 0.0247 / wR2 = 0.0581 R indices (all data) R1 = 0.0327 / wR2 = 0.0600 Largest diff. peak and hole 1.745 and -0.633
Remarks
Hydrogen atoms (except from coordinated H2O) and a non-coordinating triflate counterion are omitted.
Table 9-6: Crystallographic data of [(dtbpm)PdCl2]
θ range for data collection 2.31 to 26.83°
Index ranges -23 ≤ h ≤ 23 / -10 ≤ k ≤ 10 / -18 ≤ l ≤ 18 Reflections collected 30697
Independent reflections 30697 (Rint = 0.0450) Completeness to θ = 26.83° 0.991
Absorption correction integration
Max. and min. transmission 0.8327 and 0.7508
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 3911 / 0 / 211
Goodness-of-fit on F2 1.011
R indices [I > 2σ(I)] R1 = 0.0239 / wR2 = 0.0477 R indices (all data) R1 = 0.0324 / wR2 = 0.0493 Largest diff. peak and hole 0.866 and -0.388
Remarks Hydrogen atoms are omitted.
Table 9-7: Crystallographic data of [(dtbpe)Pd(µ-H)(µ-CO)Pd(dtbpe)](OTf)
θ range for data collection 2.22 to 28.04°
Index ranges -17 ≤ h ≤ 17 / -15 ≤ k ≤ 14 / -21 ≤ l ≤ 21 Reflections collected 38367
Independent reflections 10872 (Rint = 0.0528) Completeness to θ = 28.04° 0.986
Absorption correction integration
Max. and min. transmission 0.8159 and 0.6296
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 10467 / 3 / 497
Goodness-of-fit on F2 1.044
R indices [I > 2σ(I)] R1 = 0.0259 / wR2 = 0.0626 R indices (all data) R1 = 0.0276 / wR2 = 0.0632 Largest diff. peak and hole 0.648 and -0.825
Remarks Hydrogen atoms (except µ-H) and a
non-coordinating triflate counterion are omitted.
Table 9-8: Crystallographic data of [(meso-oxoada)Pd(OH2)2](OTf)2
θ range for data collection 1.86 to 27.98°
Index ranges -12 ≤ h ≤ 12 / -38 ≤ k ≤ 43 / -15 ≤ l ≤ 15 Reflections collected 56850
Independent reflections 8438 (Rint = 0.0429) Completeness to θ = 27.98° 0.993
Absorption correction integration
Max. and min. transmission 0.9186 and 0.7252
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 7458 / 0 / 475
Goodness-of-fit on F2 1.045
R indices [I > 2σ(I)] R1 = 0.0266 / wR2 = 0.0643 R indices (all data) R1 = 0.0324 / wR2 = 0.0661 Largest diff. peak and hole 0.559 and -0.706
Remarks
Hydrogen atoms (except from coordinated H2O) and two non-coordinating triflate counterions are omitted.
Table 9-9: Crystallographic data of [(rac-oxoada)Pd(OTf)2]
θ range for data collection 1.63 to 27.95°
Index ranges -9 ≤ h ≤ 13 / -16 ≤ k ≤ 19 / -31 ≤ l ≤ 31 Reflections collected 29368
Independent reflections 8765 (Rint = 0.0888) Completeness to θ = 27.95° 0.988
Absorption correction integration
Max. and min. transmission 0.6504 and 0.2407
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 6741 / 0 / 496
Goodness-of-fit on F2 0.954
R indices [I > 2σ(I)] R1 = 0.0450 / wR2 = 0.1120 R indices (all data) R1 = 0.0571 / wR2 = 0.1147 Largest diff. peak and hole 2.014 and -1.857
Remarks Hydrogen atoms and an interstitial, disordered CH2Cl2 molecule are omitted.
Table 9-10: Crystallographic data of [(cis-dtbpcy)Pd(OH2)2](OTf)2
θ range for data collection 1.82 to 26.85°
Index ranges -13 ≤ h ≤ 13 / -20 ≤ k ≤ 20 / -14 ≤ l ≤ 14 Reflections collected 23904
Independent reflections 8334 (Rint = 0.0765) Completeness to θ = 26.85° 0.990
Absorption correction integration
Max. and min. transmission 0.8364 and 0.6026
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 6949 / 13 / 457
Goodness-of-fit on F2 1.070
R indices [I > 2σ(I)] R1 = 0.0511 / wR2 = 0.1256 R indices (all data) R1 = 0.0640 / wR2 = 0.1335 Largest diff. peak and hole 0.578 and -1.134
Remarks
Hydrogen atoms, two non-coordinating triflate counterions and an interstitial CH2Cl2 molecule are omitted.
Table 9-11: Crystallographic data of [(trans-dtbpcy)Pd(OH2)2](OTf)2
θ range for data collection 2.00 to 27.98°
Index ranges -12 ≤ h ≤ 13 / -34 ≤ k ≤ 34 / -17 ≤ l ≤ 17 Reflections collected 59685
Independent reflections 8670 (Rint = 0.1024) Completeness to θ = 27.98° 0.992
Absorption correction integration
Max. and min. transmission 0.7918 and 0.4626
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 7780 / 0 / 434
Goodness-of-fit on F2 1.042
R indices [I > 2σ(I)] R1 = 0.0341 / wR2 = 0.0796 R indices (all data) R1 = 0.0416 / wR2 = 0.0819 Largest diff. peak and hole 1.003 and -0.637
Remarks Hydrogen atoms and two non-coordinating triflate counterions are omitted.
Table 9-12: Crystallographic data of [(dtbpx)Pd(3-C4H7)](OTf)
θ range for data collection 1.68 to 28.01°
Index ranges -13 ≤ h ≤ 13 / -27 ≤ k ≤ 27 / -20 ≤ l ≤ 20 Reflections collected 35273
Independent reflections 7752 (Rint = 0.0439) Completeness to θ = 28.01° 0.991
Absorption correction integration
Max. and min. transmission 0.8897 and 0.7080
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 6568 / 28 / 365
Goodness-of-fit on F2 1.025
R indices [I > 2σ(I)] R1 = 0.0471 / wR2 = 0.1155 R indices (all data) R1 = 0.0584 / wR2 = 0.1205 Largest diff. peak and hole 2.597 and -1.117
Remarks Hydrogen atoms and a non-coordinating triflate counterion are omitted.
Table 9-13: Crystallographic data of (dtbpx-H2)(OTf)2
θ range for data collection 1.64 to 27.97°
Index ranges -10 ≤ h ≤ 11 / -17 ≤ k ≤ 17 / -39 ≤ l ≤ 39 Reflections collected 28254
Independent reflections 8206 (Rint = 0.0741) Completeness to θ = 27.97° 0.994
Absorption correction integration
Max. and min. transmission 0.9507 and 0.8833
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 7060 / 0 / 399
Goodness-of-fit on F2 0.971
R indices [I > 2σ(I)] R1 = 0.0425 / wR2 = 0.0808 R indices (all data) R1 = 0.0525 / wR2 = 0.0837 Largest diff. peak and hole 0.642 and -0.323
Remarks Hydrogen atoms (except R3P-H) and triflate counterions are omitted.
Table 9-14: Crystallographic data of [(dtbppb)Pd(DMF)2](OTf)
θ range for data collection 2.02 to 28.03°
Index ranges -16 ≤ h ≤ 16 / -26 ≤ k ≤ 27 / -23 ≤ l ≤ 23 Reflections collected 67349
Independent reflections 10127 (Rint = 0.0670) Completeness to θ = 28.03° 0.988
Absorption correction integration
Max. and min. transmission 0.8355 and 0.7017
Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 9053 / 0 / 493
Goodness-of-fit on F2 1.031
R indices [I > 2σ(I)] R1 = 0.0251 / wR2 = 0.0558 R indices (all data) R1 = 0.0308 / wR2 = 0.0575 Largest diff. peak and hole 0.480 and -0.675
Remarks Hydrogen atoms and a non-coordinating triflate counterion are omitted.