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_1559115
_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            'C57 H85 In N2 O5 P2'
_chemical_formula_weight         1055.02
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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             2017-09-20T10:04:56-00:00
_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                   11.12800(10)
_cell_length_b                   18.2363(2)
_cell_length_c                   30.9376(4)
_cell_measurement_reflns_used    17046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.265
_cell_measurement_theta_min      4.62
_cell_volume                     6278.28(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 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_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      -0.1318229
_diffrn_orient_matrix_UB_12      0.025245
_diffrn_orient_matrix_UB_13      0.0033038
_diffrn_orient_matrix_UB_21      -0.0073682
_diffrn_orient_matrix_UB_22      0.004422
_diffrn_orient_matrix_UB_23      -0.0496546
_diffrn_orient_matrix_UB_31      -0.0417724
_diffrn_orient_matrix_UB_32      -0.0804757
_diffrn_orient_matrix_UB_33      -0.0016818
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39863
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         3.747
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.81
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97008
_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    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
TITL shelxt_a.res in P2(1)2(1)2(1)
CELL   11.1280   18.2363   30.9376     90.00     90.00     90.00
SPGR P212121
C101 0.890 0.221 0.522 !       1.38 eA-3
C102 0.111 0.720 0.979 !       1.37 eA-3
C103 0.862 0.267 0.463 !       1.29 eA-3
C104 0.124 0.707 0.902 !       1.25 eA-3
C105 0.126 0.749 0.010 !       1.21 eA-3
C106 0.920 0.206 0.570 !       1.18 eA-3
C107 0.669 0.816 0.024 !       1.14 eA-3
C108 0.217 0.720 0.965 !       1.14 eA-3
C109 0.842 0.785 0.040 !       1.13 eA-3
C110 0.561 0.721 0.944 !       1.07 eA-3
C111 0.515 0.704 0.937 !       1.07 eA-3
C112 0.175 0.719 0.932 !       1.02 eA-3
C113 0.220 0.314 0.415 !       0.91 eA-3
C114 0.455 0.710 0.958 !       0.85 eA-3
C115 0.966 0.248 0.474 !       0.81 eA-3
C116 0.028 0.760 0.086 !       0.69 eA-3
C117 0.095 0.332 0.423 !       0.67 eA-3
Q118 0.310 0.918 0.960 !       0.58 eA-3
C119 0.512 0.313 0.440 !       0.58 eA-3
Q120 0.638 0.159 0.373 !       0.55 eA-3
Q121 0.377 0.859 0.787 !       0.55 eA-3
C122 0.483 0.096 0.586 !       0.54 eA-3
Q123 0.359 0.155 0.890 !       0.54 eA-3
Q124 0.640 0.156 0.116 !       0.53 eA-3
C125 0.078 0.265 0.497 !       0.53 eA-3
Q126 0.638 0.319-0.002 !       0.52 eA-3
Q127 0.642 0.748 0.160 !       0.50 eA-3
;
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 5295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                12392
_reflns_number_total             13004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01484b2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1559113--1559118.cif.'
_cod_database_code               1559115
_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.547
_platon_squeeze_void_probe_radius 1.20