Structural diversity in gold(I) complexes of 4-sulfanylbenzoic acid
Wilton-Ely, James D. E. T.; Schier, Annette; Mitzel, Norbert W.; Schmidbaur, Hubert; Journal of the Chemical Society, Dalton Transactions  (2001) 1058–; doi:10.1039/b100113m

data_7010547
_publ_section_title
;
 Structural diversity in gold(I) complexes of 4-sulfanylbenzoic acid
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1058
_journal_paper_doi               10.1039/b100113m
_journal_year                    2001
_chemical_formula_sum            'C25.5 H21 Au Cl O2 P S'
_chemical_formula_weight         654.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom (CH), difmap (OH)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.062(1)
_cell_angle_beta                 71.819(1)
_cell_angle_gamma                86.963(1)
_cell_formula_units_Z            4
_cell_length_a                   12.0102(2)
_cell_length_b                   13.3450(3)
_cell_length_c                   17.0602(3)
_cell_measurement_temperature    143(2)
_cell_volume                     2496.37(8)
_computing_cell_refinement       'SCALEPACK (Nonius)'
_computing_data_collection       'XPRESS (Nonius)'
_computing_data_reduction        'DENZO (Nonius)'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'phi rotation'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36359
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.1325
_exptl_absorpt_correction_type   'DELABS (Platon)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    'riding (CH), isotropic (OH)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.6785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                8876
_reflns_number_total             9408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100113m.txt
_cod_data_source_block           jam11
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H21 Au Cl O2 P S'
_cod_database_code               7010547