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_4344174
_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         'C38 H36 Au P S6'
_chemical_formula_sum            'C38 H36 Au P S6'
_chemical_formula_weight         913.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.31(3)
_cell_angle_beta                 75.70(3)
_cell_angle_gamma                76.48(3)
_cell_formula_units_Z            2
_cell_length_a                   12.437(4)
_cell_length_b                   13.143(6)
_cell_length_c                   13.355(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.91
_cell_measurement_theta_min      15.15
_cell_volume                     1855.0(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12634
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_standards_decay_%        -0.385
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             908.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.100
_refine_diff_density_min         -2.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     418
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0410P)^2^+5.8273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                6980
_reflns_number_total             10838
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b01678_si_002.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_refinement_flags' value 's' changed to 'S' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344171--4344175.cif.
;
_cod_original_cell_volume        1855.0(13)
_cod_database_code               4344174