Mechanism of Living Lactide Polymerization by Dinuclear Indium Catalysts and Its Impact on Isoselectivity
Insun Yu; Alberto Acosta-Ramírez; Parisa Mehrkhodavandi; Journal of the American Chemical Society 134 (2012) 12758–12773; doi:10.1021/ja3048046

data_4118424
_publ_section_title
;
 Mechanism of Living Lactide Polymerization by Dinuclear Indium Catalysts
 and Its Impact on Isoselectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12758
_journal_page_last               12773
_journal_paper_doi               10.1021/ja3048046
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C48 H83 I2 In2 N4 O4'
_chemical_formula_sum            'C48 H83 I2 In2 N4 O4'
_chemical_formula_weight         1263.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.1280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5934(2)
_cell_length_b                   17.4212(4)
_cell_length_c                   15.6610(3)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.3
_cell_volume                     2825.73(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35657
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7358
_refine_ls_number_restraints     1379
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          1.002
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+5.1749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                6914
_reflns_number_total             7358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3048046_si_002_5.cif
_cod_data_source_block           pm054
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4118424