ZnCl2Capture Promotes Ethylene Polymerization by a Salicylaldiminato Ni Complex Bearing a Pendent 2,2′-Bipyridine Group
Smith, Abigail J.; Kalkman, Eric D.; Gilbert, Zachary W.; Tonks, Ian A.; Organometallics 35 (2016) 2429–; doi:10.1021/acs.organomet.6b00485

data_4086686
_publ_section_title
;
 ZnCl2Capture Promotes Ethylene Polymerization by a Salicylaldiminato Ni
 Complex Bearing a Pendent 2,2&#x2032;-Bipyridine Group
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2429
_journal_paper_doi               10.1021/acs.organomet.6b00485
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C5 H5 N, C43 H32 N4 Ni O'
_chemical_formula_sum            'C48 H37 N5 Ni O'
_chemical_formula_weight         758.54
_chemical_name_common            NiTolylPy
_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                66.383(2)
_cell_angle_beta                 67.701(2)
_cell_angle_gamma                73.736(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9581(13)
_cell_length_b                   12.6258(14)
_cell_length_c                   14.9802(17)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.25
_cell_measurement_theta_min      3.87
_cell_volume                     1895.3(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II,Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35949
_diffrn_reflns_theta_full        75.70
_diffrn_reflns_theta_max         75.70
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0659P)^2^+3.5033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                7431
_reflns_number_total             7748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00485_si_002.cif
_cod_data_source_block           Structure_6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086686