Suppression of β-Hydride Chain Transfer in Nickel(II)-Catalyzed Ethylene Polymerization via Weak Fluorocarbon Ligand‒Product Interactions
Weberski, Michael P.; Chen, Changle; Delferro, Massimiliano; Zuccaccia, Cristiano; Macchioni, Alceo; Marks, Tobin J.; Organometallics 31 (2012) 3773–; doi:10.1021/om3002735

data_4078309
_publ_section_title
;
 Suppression of \b-Hydride Chain Transfer in Nickel(II)-Catalyzed Ethylene
 Polymerization via Weak Fluorocarbon Ligand--Product Interactions
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3773
_journal_paper_doi               10.1021/om3002735
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C37 H34 F12 N Ni O P'
_chemical_formula_sum            'C37 H34 F12 N Ni O P'
_chemical_formula_weight         826.33
_chemical_name_common            (CF3)FI-Ni
_chemical_name_systematic
;
[2-tert-butyl-6-((2,6-(3,5-bistrifluoromethyl-phenyl)phenylimino)
methyl)phenolato]-Ni(II)-methyl-(trimethylphosphine)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2011-08-11 # Formatted by publCIF
;
_cell_angle_alpha                78.801(2)
_cell_angle_beta                 82.497(2)
_cell_angle_gamma                69.4550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9329(4)
_cell_length_b                   12.1376(4)
_cell_length_c                   14.7338(5)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.36
_cell_volume                     1791.80(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Buker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomere, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26469
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8860
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                7176
_reflns_number_total             10445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3002735_si_001.cif
_cod_data_source_block           (CF3)FI-Ni
_cod_database_code               4078309