Mechanistic Studies on the Formation of Linear Polyethylene Chain Catalyzed by Palladium Phosphine-Sulfonate Complexes: Experiment and Theoretical Studies
Shusuke Noda; Akifumi Nakamura; Takuya Kochi; Lung Wa Chung; Keiji Morokuma; Kyoko Nozaki; Journal of the American Chemical Society 131 (2009) 14088–14100; doi:10.1021/ja9047398

data_4105084
_publ_section_title
;
 Mechanistic Studies on the Formation of Linear Polyethylene Chain
 Catalyzed by Palladium Phosphine-Sulfonate Complexes: Experiment and
 Theoretical Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14088
_journal_page_last               14100
_journal_paper_doi               10.1021/ja9047398
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C28 H28 Cl4 N O5 P Pd S'
_chemical_formula_weight         769.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   13.566(4)
_cell_length_b                   15.650(5)
_cell_length_c                   29.776(9)
_cell_measurement_temperature    103(2)
_cell_volume                     6322(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37512
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+18.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5299
_reflns_number_total             5545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9047398_si_003.cif
_cod_data_source_block           exp37-1
_cod_database_code               4105084