Living polymerization and block copolymerization of alpha-olefins by an amine bis(phenolate) titanium catalyst
Edit Y. Tshuva; Israel Goldberg; Moshe Kol; Zeev Goldschmidt; Chemical Communications 20 (2001) 2120–2121; doi:10.1039/B105492A

data_7123809
_publ_section_title
;
 Living polymerization and block copolymerization of alpha-olefins by an
 amine bis(phenolate) titanium catalyst
;
_journal_name_full               'Chemical Communications'
_journal_page_first              2120
_journal_page_last               2121
_journal_paper_doi               10.1039/B105492A
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         '(C47 H65 N O3 Ti).(C4 H10 O)'
_chemical_formula_sum            'C51 H75 N O4 Ti'
_chemical_formula_weight         814.02
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2070(2)
_cell_length_b                   18.3170(2)
_cell_length_c                   27.2650(5)
_cell_measurement_reflns_used    8757
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.39
_cell_volume                     9592.2(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8757
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+6.0591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5741
_reflns_number_total             8757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Chem-Comm-2001-20-2120.cif
_cod_data_source_block           mk61
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7123809