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_1571959
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H36 N, C9 H7 Au N3 S6'
_chemical_formula_sum            'C25 H43 Au N4 S6'
_chemical_formula_weight         788.96
_chemical_name_common            (Bu4N)[Au(pzdt)(Et-thiazdt)]
_chemical_name_systematic
Tetrabutylammonium,(pyrazine-2,3-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4897(19)
_cell_length_b                   12.2891(13)
_cell_length_c                   26.698(2)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4805
_cell_measurement_theta_min      2.6617
_cell_measurement_wavelength     0.710730
_cell_volume                     6417.5(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, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0168686
_diffrn_orient_matrix_UB_12      0.0731112
_diffrn_orient_matrix_UB_13      0.0069930
_diffrn_orient_matrix_UB_21      -0.0459420
_diffrn_orient_matrix_UB_22      -0.0166775
_diffrn_orient_matrix_UB_23      -0.0250313
_diffrn_orient_matrix_UB_31      -0.0147839
_diffrn_orient_matrix_UB_32      -0.0315941
_diffrn_orient_matrix_UB_33      0.0293956
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            98440
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.152
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         14669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+8.5926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                12559
_reflns_number_total             14669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc03238a2.cif
_cod_data_source_block           HK149_3
_cod_depositor_comments
'Adding full bibliography for 1571955--1571959.cif.'
_cod_original_cell_volume        6417.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571959
_shelx_res_checksum              47156