Extremely Narrow-Dispersed High Molecular Weight Polyethylene from Living Polymerization at Elevated Temperatures with o-F Substituted Ti Enolatoimines
Sze-Man Yu; Stefan Mecking; Journal of the American Chemical Society 130 (2008) 13204–13205; doi:10.1021/ja805304p

data_4108442
_publ_contact_author_email       stefan.mecking@uni-konstanz.de
_publ_contact_author_name        Stefan.Mecking
_publ_section_title
;
 Extremely Narrow-Dispersed High Molecular Weight Polyethylene from Living
 Polymerization at Elevated Temperatures with o-F Substituted Ti
 Enolatoimines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13204
_journal_page_last               13205
_journal_paper_doi               10.1021/ja805304p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H14 Cl2 F10 N2 O2 Ti'
_chemical_formula_sum            'C22 H14 Cl2 F10 N2 O2 Ti'
_chemical_formula_weight         647.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.626
_cell_length_b                   15.631
_cell_length_c                   15.214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.67
_cell_measurement_theta_min      1.83
_cell_volume                     2502.069
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35051
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED version 1.31 Stoe Data Reduction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       blade
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0433P)^2^+0.1083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3762
_reflns_number_total             5010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805304p_si_002.cif
_cod_data_source_block           g:\x_ray\260\260
_cod_original_cell_volume        2502.0
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4108442