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_4086685
_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         C33H31N5O3NiZnCl2,C7H8,C4H8O
_chemical_formula_sum            'C44 H47 Cl2 N5 Ni O4 Zn'
_chemical_formula_weight         904.85
_chemical_name_common            NiZnCl2TolylPyBipy
_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                86.949(2)
_cell_angle_beta                 84.767(2)
_cell_angle_gamma                80.539(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3954(11)
_cell_length_b                   13.4704(16)
_cell_length_c                   19.244(2)
_cell_measurement_reflns_used    11468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.204
_cell_volume                     2390.6(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28635
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
Squeeze results consistent with 1 disorderd THF.
;
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                8821
_reflns_number_total             11468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00485_si_002.cif
_cod_data_source_block           Structure_7
_cod_original_cell_volume        2390.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086685