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_7718469
_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         'C7 H2 N2 O S4'
_chemical_formula_sum            'C7 H2 N2 O S4'
_chemical_formula_weight         258.35
_chemical_melting_point          462
_chemical_name_systematic
'[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-b]pyrazin-2-one'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 101.122(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5503(10)
_cell_length_b                   3.8827(3)
_cell_length_c                   19.3569(17)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4422
_cell_measurement_theta_min      3.8925
_cell_measurement_wavelength     0.710730
_cell_volume                     925.53(13)
_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-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0538582
_diffrn_orient_matrix_UB_12      0.1912877
_diffrn_orient_matrix_UB_13      -0.0115000
_diffrn_orient_matrix_UB_21      -0.0187483
_diffrn_orient_matrix_UB_22      -0.0824822
_diffrn_orient_matrix_UB_23      -0.0498095
_diffrn_orient_matrix_UB_31      -0.0578099
_diffrn_orient_matrix_UB_32      -0.1514622
_diffrn_orient_matrix_UB_33      0.0126011
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_min         3.309
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.5260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1996
_reflns_number_total             2059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00380f2.cif
_cod_data_source_block           HK130
_cod_depositor_comments
'Adding full bibliography for 7718467--7718471.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718469
_shelx_res_checksum              48207
_shelx_hkl_checksum              68066