Bimetallic Effects for Enhanced Polar Comonomer Enchainment Selectivity in Catalytic Ethylene Polymerization
Brandon A. Rodriguez; Massimiliano Delferro; Tobin J. Marks; Journal of the American Chemical Society 131 (2009) 5902–5919; doi:10.1021/ja900257k

data_4104246
_publ_section_title
;
 Bimetallic Effects for Enhanced Polar Comonomer Enchainment Selectivity
 in Catalytic Ethylene Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5902
_journal_page_last               5919
_journal_paper_doi               10.1021/ja900257k
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C44 H64 N2 Ni2 O2 P2'
_chemical_formula_weight         832.33
_chemical_name_common            Ni2BisO=PMe3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.307(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.436(8)
_cell_length_b                   14.220(12)
_cell_length_c                   27.63(2)
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.06
_cell_volume                     4097(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.33
_diffrn_measured_fraction_theta_max 0.33
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23780
_diffrn_reflns_theta_full        66.33
_diffrn_reflns_theta_max         66.33
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.7761
_exptl_absorpt_correction_T_min  0.5080
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.03
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1786P)^2^+6.8653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                4733
_reflns_number_total             6707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900257k_si_003.cif
_cod_data_source_block           s21z_0m
_cod_database_code               4104246