Why is a dicationic digallene so reactive towards activation of strong covalent bonds? Scope and mechanistic investigations.
Barthélemy, Antoine; Kub, Nico Gino; Regnat, Celine; Scherer, Harald; Krossing, Ingo; Chemical science 17 (2026) 4004–4020; doi:10.1039/d5sc09508e

data_1576591
_publ_section_title
;
 Why is a dicationic digallene so reactive towards activation of strong
 covalent bonds? Scope and mechanistic investigations.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4004
_journal_page_last               4020
_journal_paper_doi               10.1039/d5sc09508e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'C24 Al2 F55 O6, 5(C16 Al F36 O4), 3(C58 H99 F3 Ga2 P4)'
_chemical_formula_sum            'C278 H297 Al7 F244 Ga6 O26 P12'
_chemical_formula_weight         9668.99
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-21 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.961(6)
_cell_angle_beta                 88.862(7)
_cell_angle_gamma                75.387(10)
_cell_formula_units_Z            2
_cell_length_a                   18.462(5)
_cell_length_b                   27.562(6)
_cell_length_c                   37.435(9)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5005
_cell_measurement_theta_min      2.182
_cell_volume                     18406(8)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-0'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            1009603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         1.267
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             9652
_exptl_crystal_recrystallization_method
'Crystals were obtained by layering a concentrated oDFB solution with n-pentane'
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8698
_refine_ls_number_reflns         85023
_refine_ls_number_restraints     328226
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+125.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                65756
_reflns_number_total             85023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09508e2.cif
_cod_data_source_block           P-1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1576586--1576591.cif.'
_cod_database_code               1576591
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              74983