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_1566937
_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 Al N4 P3), B12 Cl12'
_chemical_formula_sum            'C78 H120 Al2 B12 Cl12 Cu2 N8 P6'
_chemical_formula_weight         2091.90
_chemical_name_common            '[LAlCu]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.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.9086(7)
_cell_length_b                   14.9086(7)
_cell_length_c                   26.6016(14)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.22
_cell_measurement_theta_min      2.84
_cell_volume                     5120.5(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.342
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             2164
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.8324
_exptl_transmission_factor_min   0.8216
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         8280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6830
_reflns_number_total             8281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           mo_19020_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_original_cell_volume        5120.5(6)
_cod_original_formula_sum        'C78 H120 B12 Cl12 Cu2 Al2 N8 P6'
_cod_database_code               1566937
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              89231
_shelx_fab_checksum              8555