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_1559113
_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_formula_sum            'C65 H89 In N2 O3 P2'
_chemical_formula_weight         1123.14
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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.
_audit_creation_date             2017-07-06T17:55:06-00:00
_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                 103.9430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1464(2)
_cell_length_b                   16.9612(2)
_cell_length_c                   26.1549(2)
_cell_measurement_reflns_used    33132
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.199
_cell_measurement_theta_min      3.967
_cell_volume                     6521.25(13)
_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 0.995
_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      -0.0287944
_diffrn_orient_matrix_UB_12      -0.0867845
_diffrn_orient_matrix_UB_13      0.0024123
_diffrn_orient_matrix_UB_21      0.100155
_diffrn_orient_matrix_UB_22      -0.0257369
_diffrn_orient_matrix_UB_23      0.009375
_diffrn_orient_matrix_UB_31      0.0110728
_diffrn_orient_matrix_UB_32      0.0075365
_diffrn_orient_matrix_UB_33      0.0599107
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77110
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.209
_diffrn_reflns_theta_min         3.482
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58429
_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    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
TITL shelxt_a.res in P2(1)/c
CELL   15.1464   16.9612   26.1549     90.00    103.94     90.00
SPGR P21/c
C101 0.851 0.472 0.056 !       2.35 eA-3
C102 0.902 0.418 0.033 !       1.88 eA-3
C103 0.039 0.998 0.495 !       1.47 eA-3
C104 0.016 0.927 0.440 !       1.44 eA-3
C105 0.984 0.505 0.077 !       1.31 eA-3
C106 0.108 0.454 0.985 !       1.18 eA-3
Q107 0.121 0.216 0.278 !       0.87 eA-3
Q108 0.121 0.249 0.125 !       0.78 eA-3
Q109 0.062 0.187 0.320 !       0.71 eA-3
C110 0.890 0.024 0.476 !       0.71 eA-3
Q111 0.849 0.699 0.326 !       0.61 eA-3
Q112 0.912 0.641 0.135 !       0.56 eA-3
;
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0388P)^2^+2.7662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0
_reflns_number_gt                12434
_reflns_number_total             13587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01484b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1559113--1559118.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559113
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.758
_platon_squeeze_void_probe_radius 1.20