One-electron bonds in copper-aluminum and copper-gallium complexes.
Graziano, Brendan J.; Scott, Thais R.; Vollmer, Matthew V.; Dorantes, Michael J.; Young, Jr, Victor G; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.; Chemical science 13 (2022) 6525–6531; doi:10.1039/d2sc01998a

data_1566932
_publ_section_title
;
 One-electron bonds in copper-aluminum and copper-gallium complexes.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6525
_journal_page_last               6531
_journal_paper_doi               10.1039/d2sc01998a
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C32 H12 B F24, C16 H24 Cu'
_chemical_formula_sum            'C48 H36 B Cu F24'
_chemical_formula_weight         1143.22
_chemical_name_common            '[Cu(COD)2]BArF24'
_chemical_name_systematic        '[Cu(COD)2]BArF24'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive,Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_reflns_used    9981
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.16
_cell_volume                     9380.8(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.209
_diffrn_reflns_theta_min         2.136
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether/hexanes'
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_exptl_crystal_size_mid          0.12
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_exptl_transmission_factor_min   0.9309
_refine_diff_density_max         1.542
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_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10399
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+29.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6965
_reflns_number_total             10399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           21043_a
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_database_code               1566932
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              76542