Tetra- and penta-coordinated aluminum complexes with bis-amidine ligands and their reactivity for efficient CO<sub>2</sub> transformation to cyclic carbonates.
Acuña, Alejandra; Villegas-Escobar, Nery; Gómez Zamorano, Fernando; Keim-Gyllen, Nicole; Mallet-Ladeira, Sonia; Maerten, Eddy; Madec, David; Rojas, René S; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17180–17188; doi:10.1039/d5dt02221e

data_7719736
_publ_section_title
;
 Tetra- and penta-coordinated aluminum complexes with bis-amidine ligands
 and their reactivity for efficient CO<sub>2</sub> transformation to
 cyclic carbonates.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17180
_journal_page_last               17188
_journal_paper_doi               10.1039/d5dt02221e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H42 Al2 I4 N4, 2(C6 H6)'
_chemical_formula_sum            'C48 H54 Al2 I4 N4'
_chemical_formula_weight         1248.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0156(3)
_cell_length_b                   13.0496(3)
_cell_length_c                   29.8921(7)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.75
_cell_volume                     5023.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            104161
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.217
_diffrn_reflns_theta_min         2.589
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         19179
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+5.5749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.089
_reflns_Friedel_coverage         0
_reflns_number_gt                12034
_reflns_number_total             19179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02221e2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7719735--7719736.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719736
_shelx_res_checksum              76359
_shelx_hkl_checksum              95136