Substitution Effects in Highly Syndioselective Styrene Polymerization Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes: An Experimental and Theoretical Study
Laur, Eva; Louyriac, Elisa; Dorcet, Vincent; Welle, Alexandre; Vantomme, Aurélien; Miserque, Olivier; Brusson, Jean-Michel; Maron, Laurent; Carpentier, Jean-François; Kirillov, Evgueni; Macromolecules 50 (2017) 6539–; doi:10.1021/acs.macromol.7b00853

data_1547548
_publ_section_title
;
 Substitution Effects in Highly Syndioselective Styrene Polymerization
 Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes: An
 Experimental and Theoretical Study
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6539
_journal_paper_doi               10.1021/acs.macromol.7b00853
_journal_volume                  50
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H63 O Pr Si2'
_chemical_formula_sum            'C42 H63 O Pr Si2'
_chemical_formula_weight         781.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.596(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7296(11)
_cell_length_b                   17.9312(11)
_cell_length_c                   15.8834(12)
_cell_measurement_reflns_used    1578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.36
_cell_measurement_wavelength     0.71073
_cell_volume                     4136.4(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9454
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+20.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7285
_reflns_number_total             9454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma7b00853_si_002.cif
_cod_data_source_block           2-Pr
_cod_database_code               1547548
_shelx_res_checksum              88251