Stable Metallic State of a Neutral-Radical Single-Component Conductor at Ambient Pressure.
Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Bellec, Nathalie; Íñiguez, Jorge; Canadell, Enric; Lorcy, Dominique; Journal of the American Chemical Society 140 (2018) 6998–7004; doi:10.1021/jacs.8b03714

data_4132406
_publ_section_title
;
 Stable Metallic State of a Neutral-Radical Single-Component Conductor at
 Ambient Pressure.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6998
_journal_page_last               7004
_journal_paper_doi               10.1021/jacs.8b03714
_journal_volume                  140
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 H6 Au N2 S8'
_chemical_formula_sum            'C8 H6 Au N2 S8'
_chemical_formula_weight         583.59
_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
_cell_angle_alpha                90
_cell_angle_beta                 103.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8261(12)
_cell_length_b                   3.7274(3)
_cell_length_c                   14.4026(10)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     721.35(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    11.337
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.664
_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    2.687
_exptl_crystal_description       stick
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.789
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0624
_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^)+29.1875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1455
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b03714_si_002.cif
_cod_data_source_block           Au(Methiazdt)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132406
_shelx_res_checksum              43875
_shelx_hkl_checksum              73852