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_4132407
_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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 H6 Au N2 S8, C8 H20 N'
_chemical_formula_sum            'C16 H26 Au N3 S8'
_chemical_formula_weight         713.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.118(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.294(7)
_cell_length_b                   6.3477(18)
_cell_length_c                   18.974(5)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.43
_cell_measurement_wavelength     0.71073
_cell_volume                     2504.8(13)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (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      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    6.550
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       stick
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+8.7534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5308
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b03714_si_001.cif
_cod_data_source_block           (NEt4)Au(Methiazdt)2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4132407
_shelx_res_checksum              61993
_shelx_hkl_checksum              47683