Highly Active Chiral Oxazolinyl Aminophenolate Magnesium Initiators for Isoselective Ring-Opening Polymerization of rac-Lactide: Dinuclearity Induced Enantiomorphic Site Control
Hu, Jianwen; Kan, Chao; Wang, Haobing; Ma, Haiyan; Macromolecules 51 (2018) 5304–; doi:10.1021/acs.macromol.8b00924

data_1552827
_publ_section_title
;
 Highly Active Chiral Oxazolinyl Aminophenolate Magnesium Initiators for
 Isoselective Ring-Opening Polymerization of rac-Lactide: Dinuclearity
 Induced Enantiomorphic Site Control
;
_journal_issue                   14
_journal_name_full               Macromolecules
_journal_page_first              5304
_journal_paper_doi               10.1021/acs.macromol.8b00924
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C47 H57 Mg N3 O2 Si2'
_chemical_formula_weight         776.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.419(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.801(2)
_cell_length_b                   13.9759(18)
_cell_length_c                   19.829(3)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      50.117
_cell_measurement_theta_min      4.575
_cell_volume                     4342.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5012
_reflns_number_total             8546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00924_si_002.cif
_cod_data_source_block           mo_dm15738_0m
_cod_original_cell_volume        4342.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552827
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
_shelx_res_checksum              99242
_shelx_hkl_checksum              86637
_olex2_submission_special_instructions 'No special instructions were received'