Exploring ligand substituent effects on stereoselective polymerization of racemic lactide using aluminium salen-type complexes
Peng, Zengping; Ahmed, Hassan; Xu, Guangqiang; Guo, Xuanhua; Yang, Rulin; Sun, Hongguang; Wang, Qinggang; Polymer Chemistry 14 (2023) 2174–2180; doi:10.1039/D3PY00228D

data_1568856
_publ_section_title
;
 Exploring ligand substituent effects on stereoselective polymerization of
 racemic lactide using aluminium salen-type complexes
;
_journal_issue                   18
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2174
_journal_page_last               2180
_journal_paper_doi               10.1039/D3PY00228D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C27 H35 Al N2 O3'
_chemical_formula_weight         462.55
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.572(3)
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_cell_length_b                   10.8092(15)
_cell_length_c                   13.5182(16)
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_cell_measurement_temperature    298(2)
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_cell_volume                     1323.4(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6578
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.255
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_refine_ls_extinction_coef       0.029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3120
_refine_ls_wR_factor_ref         0.3414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2026
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00228d2.cif
_cod_data_source_block           221120f
_cod_depositor_comments
'Adding full bibliography for 1568856--1568857.cif.'
_cod_database_code               1568856
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              96875