Ligand-enabled oxidation of gold(I) complexes with o-quinones
Szalóki, György; Babinot, Julien; Martin-Diaconescu, Vlad; Mallet-Ladeira, Sonia; García-Rodeja, Yago; Karinne, Miqueu; Bourissou, Didier; Chemical Science  (2022) –; doi:10.1039/D2SC03724F

data_1567428
_publ_section_title
;
 &#x000D; Ligand-enabled oxidation of gold(I) complexes with
 o-quinones&#x000D;
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03724F
_journal_year                    2022
_chemical_formula_moiety         'C34 H40 Au Cl4 N O2 P, F6 Sb, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C34.5 H41 Au Cl5 F6 N O2 P Sb'
_chemical_formula_weight         1142.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.446(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1585(18)
_cell_length_b                   9.9683(6)
_cell_length_c                   22.6313(13)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.92
_cell_volume                     7671.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            113874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+18.4739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8558
_reflns_number_total             9564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03724f2.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.50 H41 Au Cl5 F6 N O2 P Sb'
_cod_database_code               1567428
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.369
_shelx_estimated_absorpt_t_max   0.436
_shelx_res_checksum              20883