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_4069820
_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         'C38 H64 N2 O4 Ti'
_chemical_formula_sum            'C38 H64 N2 O4 Ti'
_chemical_formula_weight         660.81
_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                75.6548(17)
_cell_angle_beta                 87.8731(18)
_cell_angle_gamma                75.3308(18)
_cell_formula_units_Z            2
_cell_length_a                   8.8760(9)
_cell_length_b                   14.8680(16)
_cell_length_c                   15.8970(17)
_cell_measurement_reflns_used    3529
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.20
_cell_volume                     1965.5(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27313
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6093
_reflns_number_total             9727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004274_si_002.cif
_cod_data_source_block           4
_cod_database_code               4069820