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_7064065
_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         'C60 H72 Al2 N2 O8'
_chemical_formula_sum            'C60 H72 Al2 N2 O8'
_chemical_formula_weight         1003.15
_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_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                118.024(2)
_cell_angle_beta                 92.605(2)
_cell_angle_gamma                108.159(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4459(6)
_cell_length_b                   12.9358(7)
_cell_length_c                   13.0353(7)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      3.11
_cell_volume                     1575.96(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1228P)^2^+2.4698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4653
_reflns_number_total             5516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03282b2.cif
_cod_data_source_block           by91
_cod_depositor_comments
'Adding full bibliography for 7064063--7064068.cif.'
_cod_original_cell_volume        1575.95(15)
_cod_database_code               7064065
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9998(2)
 0.0002(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-H4
 1.2 with sigma of 0.02
 H4-O4
 0.88 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C25(H25), C28(H28)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16),
 C21(H21), C22(H22), C23(H23)
4.c Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C11)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              42644
_shelx_fab_checksum              3424
_olex2_submission_special_instructions 'No special instructions were received'