Group 4 Metal Complexes Supported by [ONNO]-Type Bis(o-aminophenolato) Ligands: Synthesis, Structure, and α-Olefin Polymerization Activity
Meppelder, Geert-Jan M.; Fan, Hong-Tao; Spaniol, Thomas P.; Okuda, Jun; Organometallics 28 (2009) 5159–; doi:10.1021/om9004274

data_4069821
_publ_section_title
;
 Group 4 Metal Complexes Supported by [ONNO]-Type Bis(o-aminophenolato)
 Ligands: Synthesis, Structure, and \a-Olefin Polymerization Activity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5159
_journal_paper_doi               10.1021/om9004274
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C32 H50 Cl2 N2 O2 Ti'
_chemical_formula_sum            'C32 H50 Cl2 N2 O2 Ti'
_chemical_formula_weight         613.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 109.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.270(2)
_cell_length_b                   19.4715(18)
_cell_length_c                   31.536(4)
_cell_measurement_reflns_used    2372
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      2.20
_cell_volume                     13485(2)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57587
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0368P)^2^+14.6822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                7388
_reflns_number_total             11493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004274_si_002.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      'C 1 2/C 1'
_cod_database_code               4069821