Single-Component Conductors: A Sturdy Electronic Structure Generated by Bulky Substituents.
Filatre-Furcate, Agathe; Bellec, Nathalie; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc; Íñiguez, Jorge; Canadell, Enric; Brière, Benjamin; Ta Phuoc, Vinh; Lorcy, Dominique; Inorganic chemistry 55 (2016) 6036–6046; doi:10.1021/acs.inorgchem.6b00556

data_4347746
_publ_section_title
;
 Single-Component Conductors: A Sturdy Electronic Structure Generated by
 Bulky Substituents.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6036
_journal_page_last               6046
_journal_paper_doi               10.1021/acs.inorgchem.6b00556
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H34 Au1 N2 P1 S8'
_chemical_formula_sum            'C36 H34 Au N2 O P S8'
_chemical_formula_weight         995.07
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-03-30T16:22:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.1210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0982(7)
_cell_length_b                   7.3725(2)
_cell_length_c                   22.3171(5)
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.89
_cell_measurement_wavelength     0.71073
_cell_volume                     3915.97(17)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thiN slices'
_diffrn_orient_matrix_UB_11      0.019516
_diffrn_orient_matrix_UB_12      0.119611
_diffrn_orient_matrix_UB_13      0.018287
_diffrn_orient_matrix_UB_21      0.009488
_diffrn_orient_matrix_UB_22      -0.028055
_diffrn_orient_matrix_UB_23      0.049773
_diffrn_orient_matrix_UB_31      0.035978
_diffrn_orient_matrix_UB_32      -0.057481
_diffrn_orient_matrix_UB_33      0.01376
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29144
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.273
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.02
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+7.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.039
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0
_reflns_number_gt                4087
_reflns_number_total             4485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00556_si_001.cif
_cod_data_source_block           PPh4Au(iPr-thiazdt)2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347746
_shelx_res_checksum              81371
_shelx_hkl_checksum              23265