Living and Syndioselective Polymerization of Methacrylates by Constrained Geometry Titanium Alkyl and Enolate Complexes
Rodriguez-Delgado, Antonio; Mariott, Wesley R.; Chen, Eugene Y.-X.; Macromolecules 37 (2004) 3092–; doi:10.1021/ma049774g

data_1506866
_publ_section_title
;
 Living and Syndioselective Polymerization of Methacrylates by Constrained
 Geometry Titanium Alkyl and Enolate Complexes
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3092
_journal_paper_doi               10.1021/ma049774g
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C23 H43 N O2 Si Ti'
_chemical_formula_weight         441.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 90.050(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.212(3)
_cell_length_b                   9.1575(19)
_cell_length_c                   18.012(4)
_cell_measurement_temperature    172(2)
_cell_volume                     2509.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15551
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.406
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0095(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.750
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+5.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2924
_reflns_number_total             3613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma049774gsi20040202_101529.cif
_cod_data_source_block           complex_4
_cod_database_code               1506866