#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000481
loop_
_publ_author_name
' Kazuo Takimiya'
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049144t
_journal_year                    2004
_chemical_formula_moiety         'C7 H4 Au0.44 I0.88 S4 Se2 '
_chemical_formula_sum            'C7 H4 Au0.44 I0.88 S4 Se2'
_chemical_formula_weight         573.06
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.993(5)
_cell_length_b                   12.448(4)
_cell_length_c                   25.119(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.1
_cell_volume                     1248(1)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.807
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1500
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.908
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     75
_refine_ls_number_reflns         854
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0337
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00013|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                854
_reflns_number_total             1499
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C7 H4 Au0.44 I0.88 S4 Se2 '
_cod_database_code               4000481
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
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 . .
