Synthesis, Structures, and Ethylene Dimerization Reactivity of Palladium Alkyl Complexes That Contain a Chelating Phosphine‒Trifluoroborate Ligand
Kim, Youngmin; Jordan, Richard F.; Organometallics 30 (2011) 4250–; doi:10.1021/om200472x

data_4063562
_publ_section_title
;
 Synthesis, Structures, and Ethylene Dimerization Reactivity of Palladium
 Alkyl Complexes That Contain a Chelating Phosphine--Trifluoroborate
 Ligand
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4250
_journal_paper_doi               10.1021/om200472x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C29 H27 B F3 N2 P Pd'
_chemical_formula_weight         608.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.764(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.395(4)
_cell_length_b                   10.217(2)
_cell_length_c                   31.604(7)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.33
_cell_volume                     5456(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            31541
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                6080
_reflns_number_total             6622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200472x_si_002.cif
_cod_data_source_block           cpd6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4063562