Mechanism of Ethylene Oligomerization by a Cationic Palladium(II) Alkyl Complex that Contains a (3,5-Me2-pyrazolyl)2CHSi(p-tolyl)3) Ligand
Conley, Matthew P.; Burns, Christopher T.; Jordan, Richard F.; Organometallics 26 (2007) 6750–6759; doi:10.1021/om7007698

data_4073976
_publ_section_title
;
 Mechanism of Ethylene Oligomerization by a Cationic Palladium(II) Alkyl
 Complex that Contains a (3,5-Me2-pyrazolyl)2CHSi(p-tolyl)3) Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6750
_journal_page_last               6759
_journal_paper_doi               10.1021/om7007698
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C35 H39 Cl11 N4 Pd Si'
_chemical_formula_weight         1040.14
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_cell_angle_alpha                114.939(3)
_cell_angle_beta                 103.056(3)
_cell_angle_gamma                92.893(3)
_cell_formula_units_Z            4
_cell_length_a                   13.379(2)
_cell_length_b                   18.531(3)
_cell_length_c                   20.735(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4478.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43546
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.128
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_refine_diff_density_max         3.574
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         15769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0546P)^2^+6.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                14256
_reflns_number_total             15769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007698-file002.cif
_cod_data_source_block           chris02s
_cod_original_cell_volume        4478.5(13)
_cod_database_code               4073976