A Single-Component Conductor Based on a Radical Gold Dithiolene Complex with Alkyl-Substituted Thiophene-2,3-dithiolate Ligand.
Higashino, Toshiki; Jeannin, Olivier; Kawamoto, Tadashi; Lorcy, Dominique; Mori, Takehiko; Fourmigué, Marc; Inorganic chemistry 54 (2015) 9908–9913; doi:10.1021/acs.inorgchem.5b01678

data_4344171
_publ_section_title
;
 A Single-Component Conductor Based on a Radical Gold Dithiolene Complex
 with Alkyl-Substituted Thiophene-2,3-dithiolate Ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9908
_journal_page_last               9913
_journal_paper_doi               10.1021/acs.inorgchem.5b01678
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C7 H6 S4'
_chemical_formula_sum            'C7 H6 S4'
_chemical_formula_weight         218.36
_chemical_name_common
5,6-dimethyl-thieno[2,3-d][1,3]dithiole-2-thione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.13(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.442(3)
_cell_length_b                   10.174(2)
_cell_length_c                   10.579(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      11.03
_cell_volume                     906.3(5)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3097
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        -0.386
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                853
_reflns_number_total             2647
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b01678_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4344171--4344175.cif.'
_cod_original_cell_volume        906.2(5)
_cod_database_code               4344171