Ion-tagged pi-acidic alkene ligands promote Pd-catalysed allyl-aryl couplings in an ionic liquid.
Bäuerlein, Patrick S; Fairlamb, Ian J S; Jarvis, Amanda G; Lee, Adam F; Müller, Christian; Slattery, John M; Thatcher, Robert J; Vogt, Dieter; Whitwood, Adrian C; Chemical communications (Cambridge, England) 34 (2009) 5734–5736; doi:10.1039/b906823f

data_7104769
_publ_section_title
;
 Ion-tagged pi-acidic alkene ligands promote Pd-catalysed allyl-aryl
 couplings in an ionic liquid.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5734
_journal_page_last               5736
_journal_paper_doi               10.1039/b906823f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C22 H26 N O2, F6 P'
_chemical_formula_sum            'C22 H26 F6 N O2 P'
_chemical_formula_weight         481.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sat Sep 20 00:19:37 2008'
;
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.152(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9133(4)
_cell_length_b                   21.1994(7)
_cell_length_c                   10.4816(4)
_cell_measurement_reflns_used    7913
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      70.4323
_cell_measurement_theta_min      4.1648
_cell_volume                     2196.99(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.2707
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
1 omega 7.00 65.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -13.7937 77.0000 300.0000 0.0000 0.0000 58

2 omega -20.00 38.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 13.7937 77.0000 210.0000 0.0000 0.0000 58

3 omega -50.00 -2.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -13.7937 85.0000 8.0000 0.0000 0.0000 48

4 omega -60.00 -7.00 1.0000 4.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 13.7937 -45.0000 270.0000 0.0000 0.0000 53

5 omega -167.00 -65.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 -45.0000 240.0000 0.0000 0.0000 102

6 omega -118.00 -65.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 -45.0000 330.0000 0.0000 0.0000 53

7 omega -178.00 -6.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 0.0000 0.0000 0.0000 0.0000 172

8 omega -127.00 -68.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 77.0000 150.0000 0.0000 0.0000 59

9 omega 21.00 80.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -77.0000 0.0000 0.0000 0.0000 59

10 omega 13.00 70.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 0.0000 30.0000 0.0000 0.0000 57

11 omega 21.00 80.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 -77.0000 60.0000 0.0000 0.0000 59

12 omega 72.00 125.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 45.0000 240.0000 0.0000 0.0000 53

13 omega 66.00 124.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 77.0000 300.0000 0.0000 0.0000 58

14 omega 72.00 125.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 100.0000 45.0000 120.0000 0.0000 0.0000 53

15 omega -178.00 -6.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 0.0000 180.0000 0.0000 0.0000 172

16 omega -178.00 -6.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -93.0000 0.0000 30.0000 0.0000 0.0000 172

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18215
_diffrn_reflns_theta_full        70.56
_diffrn_reflns_theta_max         70.56
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0901P)^2^+3.5305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                3291
_reflns_number_total             4086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906823f.txt
_cod_data_source_block           jms0810
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7104769