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_7719735
_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         '2(C40 H54 Al2 N4), C H2 Cl2'
_chemical_formula_sum            'C81 H110 Al4 Cl2 N8'
_chemical_formula_weight         1374.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.990(2)
_cell_angle_beta                 90.083(2)
_cell_angle_gamma                93.983(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6197(8)
_cell_length_b                   16.5022(10)
_cell_length_c                   18.7841(12)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.50
_cell_volume                     4170.5(4)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.499
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.084
_refine_diff_density_min         -0.76
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1351P)^2^+4.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0
_reflns_number_gt                10673
_reflns_number_total             15233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02221e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7719735--7719736.cif.'
_cod_database_code               7719735
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84557
_shelx_hkl_checksum              10495
_shelx_fab_checksum              36605