Synthesis, structure and DFT calculation of bi- and tridentate ketiminate ligand-assisted aluminum complexes: potential catalyst for styrene oxide–CO2 cycloaddition reaction
Chao, Yu-Chieh; Hung, Yu-Hsuan; Su, Yu-Chia; Ko, Bao-Tsan; Cheng, Ban-Jing; Hu, Ching-Han; Ting, Chien-Ling; Liu, Guan-Lin; Dehury, Budheswar; Huang, Jui-Hsien; Datta, Amitabha; New Journal of Chemistry 49 (2025) 19269–19280; doi:10.1039/D5NJ03282B

data_7064064
_publ_section_title
;
 Synthesis, structure and DFT calculation of bi- and tridentate ketiminate
 ligand-assisted aluminum complexes: potential catalyst for styrene
 oxide--CO2 cycloaddition reaction
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19269
_journal_page_last               19280
_journal_paper_doi               10.1039/D5NJ03282B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C20 H24 Al N O2'
_chemical_formula_sum            'C20 H24 Al N O2'
_chemical_formula_weight         337.38
_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_date             2023-04-09
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-04-09 deposited with the CCDC.	2025-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.316(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0780(11)
_cell_length_b                   8.5882(6)
_cell_length_c                   17.1374(15)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.889
_cell_measurement_theta_min      3.263
_cell_volume                     1837.6(3)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.913
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0899P)^2^+1.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3725
_reflns_number_total             4361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03282b2.cif
_cod_data_source_block           by48
_cod_depositor_comments
'Adding full bibliography for 7064063--7064068.cif.'
_cod_database_code               7064064
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C18(H18)
;
_shelx_res_checksum              90093
_olex2_submission_special_instructions 'No special instructions were received'