#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:24:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4132406
loop_
_publ_author_name
'Le Gal, Yann'
'Roisnel, Thierry'
'Auban-Senzier, Pascale'
'Bellec, Nathalie'
'Íñiguez, Jorge'
'Canadell, Enric'
'Lorcy, Dominique'
_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/[σ²(Fo²)+29.1875P] where P=(Fo²+2Fc²)/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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.000000 0.000000 0.000000 0.00959(19) Uani 1 2 d S . P
S1 S -0.1687(2) 0.1391(10) -0.0335(2) 0.0139(6) Uani 1 1 d . . .
S2 S -0.0093(2) -0.1627(9) -0.1577(2) 0.0119(6) Uani 1 1 d . . .
S3 S -0.1935(2) -0.1450(10) -0.3239(2) 0.0141(6) Uani 1 1 d . . .
S4 S -0.4089(2) 0.0599(8) -0.3907(3) 0.0167(7) Uani 1 1 d . . .
C1 C -0.1323(9) -0.084(3) -0.2045(9) 0.0127(12) Uani 1 1 d . . .
C2 C -0.1980(8) 0.053(3) -0.1549(8) 0.0127(12) Uani 1 1 d . . .
N3 N -0.2925(7) 0.106(3) -0.2115(8) 0.014(2) Uani 1 1 d . . .
C4 C -0.3744(9) 0.249(4) -0.1726(9) 0.0127(12) Uani 1 1 d . . .
H4A H -0.420342 0.385098 -0.222320 0.019 Uiso 1 1 calc R U .
H4B H -0.347077 0.406404 -0.118319 0.019 Uiso 1 1 calc R U .
H4C H -0.410126 0.049469 -0.151374 0.019 Uiso 1 1 calc R U .
C5 C -0.3058(8) 0.025(4) -0.3051(8) 0.0127(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Au1 S2 180.00(4) . 3
S2 Au1 S1 88.08(10) . 3
S2 Au1 S1 91.92(10) 3 3
S2 Au1 S1 91.92(10) . .
S2 Au1 S1 88.08(10) 3 .
S1 Au1 S1 180.0 3 .
C2 S1 Au1 98.8(4) . .
C1 S2 Au1 99.3(4) . .
C1 S3 C5 92.4(6) . .
C2 C1 S2 125.3(10) . .
C2 C1 S3 109.5(9) . .
S2 C1 S3 125.2(7) . .
C1 C2 N3 113.2(11) . .
C1 C2 S1 124.5(9) . .
N3 C2 S1 122.3(9) . .
C5 N3 C2 116.4(10) . .
C5 N3 C4 121.5(10) . .
C2 N3 C4 122.0(10) . .
N3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 S4 128.0(9) . .
N3 C5 S3 108.5(8) . .
S4 C5 S3 123.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S2 2.326(3) .
Au1 S2 2.326(3) 3
Au1 S1 2.326(3) 3
Au1 S1 2.326(3) .
S1 C2 1.729(12) .
S2 C1 1.700(12) .
S3 C1 1.744(13) .
S3 C5 1.756(12) .
S4 C5 1.656(11) .
C1 C2 1.381(16) .
C2 N3 1.381(15) .
N3 C5 1.351(16) .
N3 C4 1.476(15) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Au1 S2 C1 C2 2.5(12)
Au1 S2 C1 S3 179.3(7)
C5 S3 C1 C2 1.1(10)
C5 S3 C1 S2 -176.1(9)
S2 C1 C2 N3 177.1(9)
S3 C1 C2 N3 -0.1(14)
S2 C1 C2 S1 -5.1(17)
S3 C1 C2 S1 177.7(7)
Au1 S1 C2 C1 4.2(12)
Au1 S1 C2 N3 -178.2(10)
C1 C2 N3 C5 -1.4(17)
S1 C2 N3 C5 -179.3(10)
C1 C2 N3 C4 179.6(11)
S1 C2 N3 C4 1.8(17)
C2 N3 C5 S4 -179.6(11)
C4 N3 C5 S4 -1(2)
C2 N3 C5 S3 2.2(15)
C4 N3 C5 S3 -178.8(9)
C1 S3 C5 N3 -1.9(10)
C1 S3 C5 S4 179.8(10)
