Mixed-ligand, radical, gold bis(dithiolene) complexes: from single-component conductors to controllable NIR-II absorbers.
Kharraz, Haia; Alemany, Pere; Canadell, Enric; Le Gal, Yann; Roisnel, Thierry; Cui, Hengbo; Kim, Kee Hoon; Fourmigué, Marc; Lorcy, Dominique; Chemical science 15 (2024) 11604–11616; doi:10.1039/d4sc03238a

data_1571958
_publ_section_title
;
 Mixed-ligand, radical, gold bis(dithiolene) complexes: from
 single-component conductors to controllable NIR-II absorbers.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11604
_journal_page_last               11616
_journal_paper_doi               10.1039/d4sc03238a
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H8 Au S4, C16 H36 N'
_chemical_formula_sum            'C28 H44 Au N S4'
_chemical_formula_weight         719.85
_chemical_name_common            (Bu4N)[Au(bdt)2]
_chemical_name_systematic
Tetrabutylammonium,bis(benzene-1,2-dithiolate)aurate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4609(17)
_cell_length_b                   19.7757(18)
_cell_length_c                   18.6188(19)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4841
_cell_measurement_theta_min      2.4746
_cell_measurement_wavelength     0.710730
_cell_volume                     6060.9(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0535483
_diffrn_orient_matrix_UB_12      -0.0226079
_diffrn_orient_matrix_UB_13      -0.0108282
_diffrn_orient_matrix_UB_21      0.0213415
_diffrn_orient_matrix_UB_22      -0.0476635
_diffrn_orient_matrix_UB_23      0.0150890
_diffrn_orient_matrix_UB_31      -0.0191750
_diffrn_orient_matrix_UB_32      0.0100864
_diffrn_orient_matrix_UB_33      0.0470330
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68653
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.946
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
Flack x determined using 6175 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0171(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0402
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                13308
_reflns_number_total             13902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc03238a2.cif
_cod_data_source_block           HK268
_cod_depositor_comments
'Adding full bibliography for 1571955--1571959.cif.'
_cod_database_code               1571958
_shelx_res_checksum              4325