Flexible bidentate aluminum Lewis acids for host-guest complex formation.
Tsui, Tz-Ching; Lan, Hao-Yuan; Li, Han-Jung; Kuo, Ting-Shen; Liu, Hsueh-Ju; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5311–5318; doi:10.1039/d4dt03288h

data_7718040
_publ_section_title
;
 Flexible bidentate aluminum Lewis acids for host-guest complex formation.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5311
_journal_page_last               5318
_journal_paper_doi               10.1039/d4dt03288h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H56 Al2 Cl4 N4 Si2'
_chemical_formula_sum            'C42 H56 Al2 Cl4 N4 Si2'
_chemical_formula_weight         868.84
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.306(3)
_cell_angle_beta                 79.441(3)
_cell_angle_gamma                80.105(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9257(9)
_cell_length_b                   10.0525(10)
_cell_length_c                   13.5513(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.665
_cell_measurement_theta_min      2.349
_cell_volume                     1173.0(2)
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4'
_computing_molecular_graphics    'ORTEP-3 for Windows V1.08'
_computing_publication_material  'WinGx 2014'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'WinGx 2014'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 2876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.025(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1461P)^2^+10.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.2992
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                7055
_reflns_number_total             8256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03288h2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7718036--7718044.cif.'
_cod_database_code               7718040
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              73133