Influence of Biaryl Phosphine Structure on C-N and C-C Bond Formation
Ramendra Pratap; Damon Parrish; Padmaja Gunda; D. Venkataraman; Mahesh K. Lakshman; Journal of the American Chemical Society 131 (2009) 12240–12249; doi:10.1021/ja902679b

data_4104929
_publ_contact_author_address
;
Laboratory for the Structure of Matter
Naval Research Laboratory
Washington, DC 20375
;
_publ_contact_author_email       damon.parrish@nrl.navy.mil
_publ_contact_author_fax         202-767-6874
_publ_contact_author_name        'Dr Damon A. Parrish'
_publ_contact_author_phone       202-404-2141
_publ_section_title
;
 Influence of Biaryl Phosphine Structure on C-N and C-C Bond Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12240
_journal_page_last               12249
_journal_paper_doi               10.1021/ja902679b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C22 H29 O2 P Pd'
_chemical_formula_weight         462.82
_chemical_name_common            PG06-34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-01-28T13:26:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.908(4)
_cell_angle_beta                 106.131(5)
_cell_angle_gamma                98.363(5)
_cell_formula_units_Z            4
_cell_length_a                   10.5058(6)
_cell_length_b                   14.2215(13)
_cell_length_c                   15.2801(14)
_cell_measurement_reflns_used    6266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      0.407
_cell_volume                     2105.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0722144
_diffrn_orient_matrix_UB_12      0.0216997
_diffrn_orient_matrix_UB_13      0.0624716
_diffrn_orient_matrix_UB_21      0.0710935
_diffrn_orient_matrix_UB_22      0.0011281
_diffrn_orient_matrix_UB_23      -0.032018
_diffrn_orient_matrix_UB_31      -0.0012727
_diffrn_orient_matrix_UB_32      0.0699446
_diffrn_orient_matrix_UB_33      -0.001101
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6471
_diffrn_reflns_theta_full        23.89
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+10.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                5221
_reflns_number_total             6471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902679b_si_005.cif
_cod_data_source_block           orig
_cod_database_code               4104929