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_1566936
_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         '2(C39 H60 Cu Ga N4 P3), B12 Cl12'
_chemical_formula_sum            'C78 H120 B12 Cl12 Cu2 Ga2 N8 P6'
_chemical_formula_weight         2177.39
_chemical_name_common            '[LGaCu]2B12Cl12'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_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.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.20
_cell_volume                     5130.0(9)
_computing_cell_refinement       'SAINT, Bruker'
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_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            87983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.309
_diffrn_reflns_theta_min         2.731
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.9923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
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_exptl_crystal_size_mid          0.15
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+6.4110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6901
_reflns_number_total             8281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           19032final_a_sq
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_original_cell_volume        5129.9(12)
_cod_database_code               1566936
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32886
_shelx_fab_checksum              57800