Overcoming aggregation in indium salen catalysts for isoselective lactide polymerization
Aluthge, D. C.; Ahn, J. M.; Mehrkhodavandi, P.; Chem. Sci. 6 (2015) 5284–; doi:10.1039/C5SC01584G

data_1520954
_publ_section_title
;
 Overcoming aggregation in indium salen catalysts for isoselective lactide
 polymerization
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5284
_journal_paper_doi               10.1039/C5SC01584G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C48 H64 Cl In N2 O2'
_chemical_formula_weight         851.28
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.421(2)
_cell_angle_beta                 96.436(2)
_cell_angle_gamma                103.430(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7715(13)
_cell_length_b                   12.7462(15)
_cell_length_c                   15.4167(17)
_cell_measurement_reflns_used    141947
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      60.231
_cell_measurement_theta_min      4.886
_cell_volume                     2131.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            141946
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.6498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                12105
_reflns_number_total             12569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01584g2.cif
_cod_data_source_block           pm094
_cod_depositor_comments
'Adding full bibliography for 1520954--1520958.cif.'
_cod_database_code               1520954