Gold bis(dithiolene) radical with fused pyrazine and dithiine rings on dithiolene ligand turns metallic under pressure.
Kharraz, Haia; Alemany, Pere; Canadell, Enric; Roisnel, Thierry; Cui, Hengbo; Kim, Kee Hoon; Fourmigué, Marc; Lorcy, Dominique; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7240–7251; doi:10.1039/d5dt00380f

data_7718470
_publ_section_title
;
 Gold bis(dithiolene) radical with fused pyrazine and dithiine rings on
 dithiolene ligand turns metallic under pressure.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7240
_journal_page_last               7251
_journal_paper_doi               10.1039/d5dt00380f
_journal_volume                  54
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '        C12 H4 Au N4 S8, C24 H20 P'
_chemical_formula_sum            'C36 H24 Au N4 P S8'
_chemical_formula_weight         997.01
_chemical_melting_point_gt       523
_chemical_name_common            (Ph4P)[Au(pzdtdt)2]
_chemical_name_systematic
(tetraphenylphosphonium)[bis([1,4]dithiino[2,3-b]pyrazine-2,3-bis(thiolate))aurate)
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.095(4)
_cell_angle_beta                 99.229(4)
_cell_angle_gamma                90.809(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4285(8)
_cell_length_b                   11.7655(11)
_cell_length_c                   19.481(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4801
_cell_measurement_theta_min      2.1872
_cell_measurement_wavelength     0.710730
_cell_volume                     1846.6(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.1196584
_diffrn_orient_matrix_UB_12      0.0013781
_diffrn_orient_matrix_UB_13      -0.0037999
_diffrn_orient_matrix_UB_21      -0.0108368
_diffrn_orient_matrix_UB_22      -0.0083134
_diffrn_orient_matrix_UB_23      -0.0528902
_diffrn_orient_matrix_UB_31      -0.0075733
_diffrn_orient_matrix_UB_32      -0.0873624
_diffrn_orient_matrix_UB_33      -0.0084616
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.456
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.9466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                7390
_reflns_number_total             8370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00380f2.cif
_cod_data_source_block           HK142
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718467--7718471.cif.
;
_cod_database_code               7718470
_shelx_res_checksum              47081
_shelx_hkl_checksum              23616