Tetra-<i>n</i>-butylammonium tetrakis(pentafluorobenzenethiolato-κ<i>S</i>)aurate(III)
Seiji Watase; Takayuki Kitamura; Nobuko Kanehisa; Masami Nakamoto; Yasushi Kai; Shozo Yanagida; Acta Crystallographica Section C 59 (2003) m162–m164; doi:10.1107/S0108270103005961

data_2013344
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium
 tetrakis(pentafluorobenzenethiolato-\k<i>S</i>)aurate(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m162
_journal_page_last               m164
_journal_paper_doi               10.1107/S0108270103005961
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C16 H36 N) [Au (C6 F5 S)4]'
_chemical_formula_moiety         'C16 H36 N 1+, C24 Au F20 S4 1-'
_chemical_formula_sum            'C40 H36 Au F20 N S4'
_chemical_formula_weight         1235.91
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7427(4)
_cell_length_b                   14.7427(4)
_cell_length_c                   22.0412(6)
_cell_measurement_reflns_used    25852
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     4790.6(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22114
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        ' '
_diffrn_standards_interval_time  ' '
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.55
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1975
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                1975
_reflns_number_total             2835
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -I_4
_cod_database_code               2013344
_cod_database_fobs_code          2013344