Indium phosphasalen catalysts showing high isoselectivity and activity in racemic lactide and lactone ring opening polymerizations
Yuntawattana, Nattawut; McGuire, Thomas M.; Durr, Christopher B.; Buchard, Antoine; Williams, Charlotte K.; Catalysis Science & Technology 10 (2020) 7226–7239; doi:10.1039/D0CY01484B

data_1559116
_publ_section_title
;
 Indium phosphasalen catalysts showing high isoselectivity and activity in
 racemic lactide and lactone ring opening polymerizations
;
_journal_issue                   21
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7226
_journal_page_last               7239
_journal_paper_doi               10.1039/D0CY01484B
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C65 H87 In N2 O4 P2'
_chemical_formula_weight         1137.12
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-12-13T13:47:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6809(2)
_cell_length_b                   18.5748(2)
_cell_length_c                   15.7154(2)
_cell_measurement_reflns_used    19976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.33
_cell_measurement_theta_min      4.221
_cell_volume                     6036.97(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0412422
_diffrn_orient_matrix_UB_12      0.0688349
_diffrn_orient_matrix_UB_13      -0.0070886
_diffrn_orient_matrix_UB_21      0.0049455
_diffrn_orient_matrix_UB_22      0.0108409
_diffrn_orient_matrix_UB_23      0.0969852
_diffrn_orient_matrix_UB_31      0.0618072
_diffrn_orient_matrix_UB_32      0.0450137
_diffrn_orient_matrix_UB_33      -0.0124519
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36488
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.422
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.99
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       rod
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 4482 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+2.3665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                11040
_reflns_number_total             11541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01484b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1559113--1559118.cif.'
_cod_database_code               1559116
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.825