Ethylene Polymerization Characteristics of an Electron-Deficient Nickel(II) Phenoxyiminato Catalyst Modulated by Non-Innocent Intramolecular Hydrogen Bonding†
Delferro, Massimiliano; McInnis, Jennifer P.; Marks, Tobin J.; Organometallics 29 (2010) 5040–; doi:10.1021/om100251j

data_4066019
_publ_section_title
;
 Ethylene Polymerization Characteristics of an Electron-Deficient
 Nickel(II) Phenoxyiminato Catalyst Modulated by Non-Innocent
 Intramolecular Hydrogen Bonding&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5040
_journal_paper_doi               10.1021/om100251j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C36 H41 N O2'
_chemical_formula_sum            'C36 H41 N O2'
_chemical_formula_weight         519.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                100.3540(10)
_cell_angle_beta                 102.2990(10)
_cell_angle_gamma                95.6430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6595(2)
_cell_length_b                   11.1247(2)
_cell_length_c                   14.6231(3)
_cell_measurement_reflns_used    2228
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.994
_cell_measurement_theta_min      2.6056
_cell_volume                     1494.98(5)
_computing_cell_refinement       'SAINT V7.56A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'omega scan'
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18359
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3110
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100251j_si_001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066019