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_1566935
_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         'C39 H60 Al Cu N4 P3, C3.5 H4'
_chemical_formula_sum            'C42.5 H64 Cu Ga N4 P3'
_chemical_formula_weight         857.14
_chemical_name_common            LGaCu
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-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   mixed
_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                70.274(17)
_cell_angle_beta                 79.551(17)
_cell_angle_gamma                82.067(14)
_cell_formula_units_Z            2
_cell_length_a                   11.344(4)
_cell_length_b                   14.194(4)
_cell_length_c                   14.285(5)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.34
_cell_measurement_theta_min      2.80
_cell_volume                     2121.9(12)
_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 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57669
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.427
_diffrn_reflns_theta_min         2.294
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/pentane'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.8909
_exptl_transmission_factor_min   0.8796
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         20375
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0276P)^2^+0.8306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17548
_reflns_number_total             20375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           mo_18181_0m_a
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_original_cell_volume        2122.0(12)
_cod_original_formula_sum        'C42.50 H64 Cu Ga N4 P3'
_cod_database_code               1566935
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48538