Structural and Electrical Properties of the tau-(P-S,S-DMEDT-TTF)2 (AuCl2) (AuCl2)y Compound with (y <> 0.9)
Psycharis, Vassilis; Mousdis, George A.; Murata, Keizo; Papavassiliou, George C.; Crystals 2 (2012) 1283–1290; doi:10.3390/cryst2031283

data_1508491
_publ_section_title
;
 Structural and Electrical Properties of the tau-(P-S,S-DMEDT-TTF)2
 (AuCl2) (AuCl2)y Compound with (y <> 0.9)
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1283
_journal_page_last               1290
_journal_paper_doi               10.3390/cryst2031283
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C12 H10 Au0.94 Cl1.88 N2 S6'
_chemical_formula_weight         625.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.32590(10)
_cell_length_b                   7.32590(10)
_cell_length_c                   67.5487(12)
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      6.33
_cell_volume                     3625.26(10)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            5696
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    8.577
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.0994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.984
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+22.0235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1830
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C12H10Au0.94Cl1.88N2S6_I-42d_crystals-16442_crystals-02-01283-s001_DC224.cif
_cod_data_source_block           1CLRT_chateigner_1508491
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               1508491