Mechanistic Studies of Platinum(II)-Catalyzed Ethylene Dimerization: Determination of Barriers to Migratory Insertion in Diimine Pt(II) Hydrido Ethylene and Ethyl Ethylene Intermediates
Masashi Shiotsuki; Peter S. White; Maurice Brookhart; Joseph L. Templeton; Journal of the American Chemical Society 129 (2007) 4058–4067; doi:10.1021/ja068118o

data_4109245
_publ_section_title
;
 Mechanistic Studies of Platinum(II)-Catalyzed Ethylene Dimerization:
 Determination of Barriers to Migratory Insertion in Diimine Pt(II)
 Hydrido Ethylene and Ethyl Ethylene Intermediates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4058
_journal_page_last               4067
_journal_paper_doi               10.1021/ja068118o
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C32 H33 N2 Pt, C32 H12 B F24,  C5 H12 '
_chemical_formula_sum            'C69 H57 B F24 N2 Pt'
_chemical_formula_weight         1576.07
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
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_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                89.172(3)
_cell_angle_beta                 86.881(3)
_cell_angle_gamma                87.947(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9369(5)
_cell_length_b                   14.9994(5)
_cell_length_c                   18.2760(8)
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.22
_cell_volume                     3265.1(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.20
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_refine_diff_density_max         2.061
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20328
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                14254
_reflns_number_total             20328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068118osi20061220_034230.cif
_cod_data_source_block           c06083
_cod_original_cell_volume        3265.0(2)
_cod_database_code               4109245