Substituent Effects in (κ2-N,O)-Salicylaldiminato Nickel(II)−Methyl Pyridine Polymerization Catalysts: Terphenyls Controlling Polyethylene Microstructures
Göttker-Schnetmann, Inigo; Wehrmann, Peter; Röhr, Caroline; Mecking, Stefan; Organometallics 26 (2007) 2348–; doi:10.1021/om0611498

data_4072946
_publ_section_title
;
 Substituent Effects in (\k2-N,O)-Salicylaldiminato
 Nickel(II)&#x2212;Methyl Pyridine Polymerization Catalysts:&#x00A0;
 Terphenyls Controlling Polyethylene Microstructures
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2348
_journal_paper_doi               10.1021/om0611498
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C58 H51 N2 Ni O5'
_chemical_formula_weight         914.72
_chemical_name_common            '8f-pyr x 1.5 c6h6'
_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                85.398(5)
_cell_angle_beta                 80.664(5)
_cell_angle_gamma                81.100(6)
_cell_formula_units_Z            2
_cell_length_a                   10.116(3)
_cell_length_b                   15.276(4)
_cell_length_c                   16.317(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2454.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.1428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17777
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.446
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             962
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.682
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.682
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0295P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                4353
_reflns_number_total             11188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0611498si20061219_080704.cif
_cod_data_source_block           GS397
_cod_database_code               4072946