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_4072945
_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            'C56 H65 I2 N2 Ni O'
_chemical_formula_weight         1093.63
_chemical_name_common            '7b-pyr x 1.5 c6h6'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(7)
_cell_angle_beta                 114.45(7)
_cell_angle_gamma                90.00(7)
_cell_formula_units_Z            4
_cell_length_a                   17.81(7)
_cell_length_b                   18.24(7)
_cell_length_c                   19.05(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5634(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.476
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                5173
_reflns_number_total             9923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0611498si20061219_080648.cif
_cod_data_source_block           GS333
_cod_original_cell_volume        5634(38)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4072945