Ligand Steric and Electronic Effects on β-Ketiminato Neutral Nickel(II) Olefin Polymerization Catalysts
Song, Dong-Po; Shi, Xin-Cui; Wang, Yong-Xia; Yang, Ji-Xing; Li, Yue-Sheng; Organometallics 31 (2012) 966–; doi:10.1021/om2010194

data_4068025
_publ_section_title
;
 Ligand Steric and Electronic Effects on \b-Ketiminato Neutral Nickel(II)
 Olefin Polymerization Catalysts
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              966
_journal_paper_doi               10.1021/om2010194
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C31 H34 N2 Ni O'
_chemical_formula_weight         509.31
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                60.7090(10)
_cell_angle_beta                 85.7880(10)
_cell_angle_gamma                69.6070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7228(6)
_cell_length_b                   12.8586(7)
_cell_length_c                   13.0135(8)
_cell_measurement_temperature    185(2)
_cell_volume                     1320.62(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7219
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0553P)^2^+0.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4407
_reflns_number_total             5059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2010194_si_001.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068025