Tetraphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III) acetone solvate and ethyltriphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III)
Wang, Xin-Qiang; Yu, Wen-Tao; Xu, Dong; Fan, Jian-Dong; Zhang, Guang-Hui; Ren, Quan; Acta Crystallographica Section C 64 (2008) m46–m49; doi:10.1107/S010827010706074X

data_2016410
_publ_section_title
;
 Tetraphenylphosphonium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III) acetone solvate
 and ethyltriphenylphosphonium
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III)
;
_journal_coeditor_code           SK3168
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m46
_journal_page_last               m49
_journal_paper_doi               10.1107/S010827010706074X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C24 H20 P) [Au (C3 S5)2] , C3 H6 O'
_chemical_formula_moiety         'C24 H20 P + , C6 Au S10 - , C3 H6 O'
_chemical_formula_sum            'C33 H26 Au O P S10'
_chemical_formula_weight         987.07
_chemical_name_systematic
;
Tetraphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)aurate(III)
acetone solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.7720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4198(7)
_cell_length_b                   7.4511(2)
_cell_length_c                   23.1654(6)
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.50
_cell_volume                     3795.78(18)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33785
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.438
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^+1.8915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                7545
_reflns_number_total             8724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2016410
_cod_database_fobs_code          2016410