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_7718468
_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 N4 Ni S8, C8 H20 N'
_chemical_formula_sum            'C20 H24 N5 Ni S8'
_chemical_formula_weight         649.63
_chemical_melting_point          513
_chemical_name_common            (Et4N)[Ni(pzdtdt)2]
_chemical_name_systematic
(tetraethylammonium)[bis([1,4]dithiino[2,3-b]pyrazine-2,3-bis(thiolate))nickelate]
_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
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.994(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.976(2)
_cell_length_b                   8.3085(8)
_cell_length_c                   16.7017(17)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5162
_cell_measurement_theta_min      2.5466
_cell_measurement_wavelength     0.710730
_cell_volume                     2641.1(4)
_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 0.998
_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      0.0149202
_diffrn_orient_matrix_UB_12      -0.0371525
_diffrn_orient_matrix_UB_13      -0.0445388
_diffrn_orient_matrix_UB_21      0.0013934
_diffrn_orient_matrix_UB_22      -0.1136028
_diffrn_orient_matrix_UB_23      0.0206301
_diffrn_orient_matrix_UB_31      -0.0503581
_diffrn_orient_matrix_UB_32      -0.0141511
_diffrn_orient_matrix_UB_33      -0.0486826
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15252
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.675
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.9565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                2822
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00380f2.cif
_cod_data_source_block           HK317_2
_cod_depositor_comments
'Adding full bibliography for 7718467--7718471.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718468
_shelx_res_checksum              56171
_shelx_hkl_checksum              46742