data_4000481
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
loop_
_publ_author_name
' Kazuo Takimiya'
_chemical_formula_sum         'C7 H4 Au0.44 I0.88 S4 Se2 '
_chemical_formula_moiety      'C7 H4 Au0.44 I0.88 S4 Se2 '
_chemical_formula_weight               573.06
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21/n 21/m 21/a'
_symmetry_Int_Tables_number            62
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
_cell_length_a                         3.993(5)
_cell_length_b                         12.448(4)
_cell_length_c                         25.119(5)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           1248(1)
_cell_formula_units_Z                  4
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            14.1
_cell_measurement_theta_max            14.9
_cell_measurement_temperature          296.2
_exptl_crystal_description            'needle'
_exptl_crystal_colour                 'black'
_exptl_crystal_size_max                0.500
_exptl_crystal_size_mid                0.100
_exptl_crystal_size_min                0.020
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.049
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          13.908
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.522
_exptl_absorpt_correction_T_max        0.989
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             \w
_diffrn_reflns_number                  1500
_diffrn_reflns_av_R_equivalents        0.807
_diffrn_reflns_theta_max               27.49
_diffrn_measured_fraction_theta_max    0.9987
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.9987
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             5
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             16
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             32
_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             0.67
_reflns_number_total                   1499
_reflns_number_gt                      854
_reflns_threshold_expression           F^2^>3.0\s(F^2^)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0309
_refine_ls_wR_factor_ref               0.0380
_refine_ls_hydrogen_treatment          noref
_refine_ls_number_reflns               854
_refine_ls_number_parameters           75
_refine_ls_goodness_of_fit_ref         1.422
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
   'w = 1/[\s^2^(Fo) + 0.00013|Fo|^2^]'
_refine_ls_shift/su_max                0.0337
_refine_diff_density_max               0.53
_refine_diff_density_min               -0.43
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Au(1)  Au 1.16(1)     0.07631(6)  0.7496(2)   0.344(6)    Uani 0.50 d P . .
 Se(1)  Se 0.5779(2)   0.12199(6)  0.36982(3)  0.0451(2)   Uani 1.00 d . . .
 S(1)   S  0.2048(5)   0.1310(1)   0.48746(7)  0.0423(4)   Uani 1.00 d . . .
 S(2)   S  -0.0758(6)  0.1295(2)   0.60067(7)  0.0531(5)   Uani 1.00 d . . .
 C(1)   C  0.766(2)    0.1971(6)   0.3128(3)   0.049(2)    Uani 1.00 d . . .
 C(2)   C  0.464(2)    0.2500      0.4060(4)   0.035(2)    Uani 1.00 d S . .
 C(3)   C  0.317(2)    0.2500      0.4535(3)   0.034(2)    Uani 1.00 d S . .
 C(4)   C  0.056(2)    0.1953(4)   0.5433(2)   0.035(2)    Uani 1.00 d . . .
 C(5)   C  -0.232(3)   0.2500      0.6325(4)   0.052(3)    Uani 1.00 d S . .
 H(1)   H  0.8600      0.1583      0.2828      0.0507      Uiso 1.00 calc . . .
 H(2)   H  -0.1644     0.2500      0.6696      0.0507      Uiso 1.00 calc S . .
 H(3)   H  -0.4723     0.2500      0.6320      0.0507      Uiso 1.00 calc S . .