A highly efficient asymmetric Suzuki?Miyaura coupling reaction catalyzed by cationic chiral palladium(ii) complexes
Mikami, Koichi; Miyamoto, Takashi; Hatano, Manabu; Chemical Communications  (2004) 2082–2083; doi:10.1039/b407250b

data_7111360
_publ_section_title
;
 A highly efficient asymmetric Suzuki?Miyaura coupling reaction catalyzed
 by cationic chiral palladium(ii) complexes
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2082
_journal_page_last               2083
_journal_paper_doi               10.1039/b407250b
_journal_year                    2004
_chemical_formula_sum            'C44 H56 Cl2 P2 Pd'
_chemical_formula_weight         824.13
_chemical_melting_point          ?
_chemical_name_common
;Dichloro((S)-(+)-2,2'-bis(dicyclohexylphosphino)-1,1'-
binaphthyl)palladium
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4346(9)
_cell_length_b                   12.8063(9)
_cell_length_c                   14.2675(9)
_cell_measurement_temperature    223(2)
_cell_volume                     5012.7(5)
_computing_cell_refinement       'rigaku axis cs offline'
_computing_data_collection       'rigaku axis cs'
_computing_data_reduction        'rigaku axis cs offline'
_computing_molecular_graphics    'rigaku texsan'
_computing_publication_material  'rigaku texsan'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'rigaku axis cs'
_diffrn_measurement_method       'omega mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5819
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  600
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'rigaku axis cs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.752
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1992P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                5512
_reflns_number_total             5819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407250bsup1.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21212
_cod_database_code               7111360