A highly active and site selective indium catalyst for lactide polymerization
Dinesh C. Aluthge; Brian O. Patricka; Parisa Mehrkhodavandi; Chem.Commun. 49 (2013) 4295–; doi:10.1039/c2cc33519k

data_7109179
_publ_section_title
;
 A highly active and site selective indium catalyst for lactide
 polymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              4295
_journal_paper_doi               10.1039/c2cc33519k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C100 H162 In2 N4 O6'
_chemical_formula_weight         1745.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.009(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.0584(14)
_cell_length_b                   17.6316(9)
_cell_length_c                   20.2917(11)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.42
_cell_volume                     9768.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.141
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6331
_diffrn_reflns_theta_full        22.64
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                4925
_reflns_number_total             6435
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc33519k.txt
_cod_data_source_block           pm079
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109179