3,5-Diphenyl-1,2-dithiolium diiodoauride(I)
Staples, R.J.; Wang, S.; Fackler, J.P.Jr; Acta Crystallographica Section C 50 (1994) 1580–1582; doi:10.1107/S0108270194000582

data_2010127
_publ_section_title
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 3,5-Diphenyl-1,2-dithiolium diiodoauride(I)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1580
_journal_page_last               1582
_journal_paper_doi               10.1107/S0108270194000582
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H11 Au I2 S2'
_chemical_formula_weight         706.06
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.594(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5238(8)
_cell_length_b                   22.525(4)
_cell_length_c                   10.6280(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12.25
_cell_volume                     1792.6(4)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2672
_diffrn_reflns_theta_max         22.7
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.82
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.62
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1666
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00100F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0336
_reflns_number_observed          1666
_reflns_number_total             2638
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            st1091.cif
_cod_data_source_block           st1091_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.00100F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00100F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H11 Au1 I2 S2'
_cod_database_code               2010127