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_4118420
_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         'C27 H47 Cl2 In N2 O, C4 H8 O'
_chemical_formula_sum            'C31 H55 Cl2 In N2 O2'
_chemical_formula_weight         673.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 111.782(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1666(7)
_cell_length_b                   26.4092(16)
_cell_length_c                   10.3219(6)
_cell_measurement_reflns_used    8152
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.76
_cell_volume                     3332.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28266
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         28266
_refine_ls_number_restraints     1103
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+3.7382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                21300
_reflns_number_total             28266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3048046_si_002_1.cif
_cod_data_source_block           pc
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4118420