N-Heterocyclic carbene-initiated epoxide/anhydride ring-opening copolymerization: effective and selective organoinitiators for the production of various polyesters
Printz, Gaël; Shuvo, Redoy Gazi; Schweizer, Antoine; Ryzhakov, Dmytro; Gourlaouen, Christophe; Lantigner, Lielou; Jacques, Béatrice; Messaoudi, Samir; Le Bideau, Franck; Dagorne, Samuel; Polymer Chemistry 15 (2024) 3901–3906; doi:10.1039/D4PY00778F

data_1572563
_publ_section_title
;
 N-Heterocyclic carbene-initiated epoxide/anhydride ring-opening
 copolymerization: effective and selective organoinitiators for the
 production of various polyesters
;
_journal_issue                   38
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3901
_journal_page_last               3906
_journal_paper_doi               10.1039/D4PY00778F
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C29 H28 N2 O3), C H2 Cl2'
_chemical_formula_sum            'C59 H58 Cl2 N4 O6'
_chemical_formula_weight         989.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.676(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0672(3)
_cell_length_b                   13.0590(7)
_cell_length_c                   24.6529(12)
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.27
_cell_volume                     2597.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            104745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.272
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.056
_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     331
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.9593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4py00778f2.cif
_cod_data_source_block           sdgp221024
_cod_depositor_comments          'Adding full bibliography for 1572563.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572563
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              58653
_shelx_hkl_checksum              20841