Bimetallic constrained aluminum alkoxide complexes for ring-opening polymerization of cyclic esters: activity enhancement <i>via</i> cationic activation.
Kanhanond, Narongchai; Chumsaeng, Phongnarin; Namuangruk, Supawadee; Phomphrai, Khamphee; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3246–3255; doi:10.1039/d4dt02849j

data_7717793
_publ_section_title
;
 Bimetallic constrained aluminum alkoxide complexes for ring-opening
 polymerization of cyclic esters: activity enhancement <i>via</i> cationic
 activation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3246
_journal_page_last               3255
_journal_paper_doi               10.1039/d4dt02849j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C68 H92 Al2 Cl2 N4 O4, 3[C7H8]'
_chemical_formula_sum            'C68 H92 Al2 Cl2 N4 O4'
_chemical_formula_weight         1154.31
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.101(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4309(12)
_cell_length_b                   16.4681(10)
_cell_length_c                   25.6504(16)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.09
_cell_measurement_theta_min      3.92
_cell_volume                     8144.9(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            232368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         2.698
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.8669.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_preparation       'Crystalization in toluene'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene with Slow evaporation'
_exptl_crystal_size_max          0.23596
_exptl_crystal_size_mid          0.14379
_exptl_crystal_size_min          0.10644
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         14906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0417P)^2^+16.9299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12083
_reflns_number_total             14906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02849j3.cif
_cod_data_source_block           p21_n
_cod_depositor_comments
'Adding full bibliography for 7717792--7717793.cif.'
_cod_database_code               7717793
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C23(H23a,H23b), C41(H41a,H41b), C40(H40a,H40b), C58(H58a,H58b),
 C57(H57a,H57b), C24(H24a,H24b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C3(H3), C37(H37), C54(H54)
2.c Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C11(H11a,H11b,
 H11c), C29(H29a,H29b,H29c), C67(H67a,H67b,H67c), C34(H34a,H34b,H34c), C63(H63a,
 H63b,H63c), C33(H33a,H33b,H33c), C62(H62a,H62b,H62c), C15(H15a,H15b,H15c),
 C32(H32a,H32b,H32c), C30(H30a,H30b,H30c), C28(H28a,H28b,H28c), C16(H16a,H16b,
 H16c), C47(H47a,H47b,H47c), C50(H50a,H50b,H50c), C17(H17a,H17b,H17c), C46(H46a,
 H46b,H46c), C45(H45a,H45b,H45c), C64(H64a,H64b,H64c), C66(H66a,H66b,H66c),
 C49(H49a,H49b,H49c), C51(H51a,H51b,H51c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87109
_shelx_fab_checksum              84354
_olex2_exptl_crystal_mounting_method 'Loop 200 micrometre'
_olex2_submission_special_instructions 'No special instructions were received'