Insights into the interaction between bis(aryloxide)alkylaluminum and N-heterocyclic carbene: from an abnormal Lewis adduct to a frustrated Lewis pair for efficient polymerizations of biomass-derived acrylic monomers
Wang, Xing; Zhang, Yanping; Hong, Miao; Polymer Chemistry 14 (2023) 3286–3293; doi:10.1039/D3PY00546A

data_1569363
_publ_section_title
;
 Insights into the interaction between bis(aryloxide)alkylaluminum and
 N-heterocyclic carbene: from an abnormal Lewis adduct to a frustrated
 Lewis pair for efficient polymerizations of biomass-derived acrylic
 monomers
;
_journal_issue                   28
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3286
_journal_page_last               3293
_journal_paper_doi               10.1039/D3PY00546A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C48 H75 Al N2 O2'
_chemical_formula_weight         739.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4095(3)
_cell_length_b                   20.9214(4)
_cell_length_c                   18.3058(4)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.953
_cell_measurement_theta_min      4.823
_cell_volume                     4654.87(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+1.9455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7135
_reflns_number_total             9130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00546a2.cif
_cod_data_source_block           mo_d8v19283_0m
_cod_depositor_comments
'Adding full bibliography for 1569363--1569366.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569363
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              4541
_shelx_hkl_checksum              38580