ppm-Level Thermally Switchable Yttrium Phenoxide Catalysts for Moisture-Insensitive and Controllably Immortal Polymerization of rac-Lactide
Chen, Changjuan; Bai, Zhiyong; Cui, Yaqin; Cong, Yong; Pan, Xiaobo; Wu, Jincai; Macromolecules 51 (2018) 6800–; doi:10.1021/acs.macromol.8b01229

data_1552823
_publ_section_title
;
 ppm-Level Thermally Switchable Yttrium Phenoxide Catalysts for
 Moisture-Insensitive and Controllably Immortal Polymerization of
 rac-Lactide
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6800
_journal_paper_doi               10.1021/acs.macromol.8b01229
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C93 H126 O9 Y2'
_chemical_formula_weight         1565.72
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.200(3)
_cell_length_b                   23.200(3)
_cell_length_c                   36.173(5)
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.35
_cell_volume                     16861(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            38076
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         66.739
_diffrn_reflns_theta_min         5.036
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.700
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_meas      ;
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+111.9254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2992
_reflns_number_total             3273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b01229_si_002.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        16861(5)
_cod_database_code               1552823
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.749
_shelxl_version_number           2013-4
_shelx_res_checksum              36461
_shelx_hkl_checksum              45417
_shelx_fab_checksum              44831