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_1576590
_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         '2(C16 Al F36 O4), C64 H107 Ga2 N P4'
_chemical_formula_sum            'C96 H107 Al2 F72 Ga2 N O8 P4'
_chemical_formula_weight         3088.10
_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'
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;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-15 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
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_computing_data_collection
'Bruker BIS 8.5.5.6/2024-10-24 and APEX6 2024.9-1'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_source                   'microfocus sealed X-ray tube'
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_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
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_exptl_crystal_recrystallization_method
'Crystals were obtained by layering a concentrated solution of the compounds in oDFB with n-pentane'
_exptl_crystal_size_max          0.44
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+8.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24309
_reflns_number_total             27702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09508e2.cif
_cod_data_source_block           P-1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576586--1576591.cif.'
_cod_original_cell_volume        5992(2)
_cod_database_code               1576590
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              54317