Benzenethiolato(triphenylphosphine)gold(I)
Fackler, J.P.Jr.; Staples, R.J.; Elduque, A.; Grant, T.; Acta Crystallographica Section C 50 (1994) 520–523; doi:10.1107/S0108270193009254

data_2009606
_publ_section_title
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 Benzenethiolato(triphenylphosphine)gold(I)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              520
_journal_page_last               523
_journal_paper_doi               10.1107/S0108270193009254
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H20 Au P S'
_chemical_formula_weight         1136.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                97.15(3)
_cell_angle_beta                 93.45(3)
_cell_angle_gamma                93.20(3)
_cell_formula_units_Z            2
_cell_length_a                   11.062(5)
_cell_length_b                   11.616(5)
_cell_length_c                   16.817(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     2135.9(15)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6106
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.05
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.78
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     484
_refine_ls_number_reflns         4352
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00102F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0396
_reflns_number_observed          4352
_reflns_number_total             5566
_reflns_observed_criterion       F~o~^2^>3\s(F~o~)^2^
_cod_data_source_file            cr1067.cif
_cod_data_source_block           cr1067_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~) +
0.00102F~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~) + 0.00102F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2136.0(10)
_cod_original_formula_sum        'C24 H20 Au1 P1 S1'
_cod_database_code               2009606