Gold(iii) assisted C-H activation of 1,4,7-trithiacyclononane: synthesis and spontaneous resolution of a bicyclic chiral sulfonium salt.
Janzen, D. E.; Kooyman, A. M.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3424–3427; doi:10.1039/c3dt53545b

data_7029117
_publ_section_title
;
 Gold(iii) assisted C-H activation of 1,4,7-trithiacyclononane: synthesis
 and spontaneous resolution of a bicyclic chiral sulfonium salt.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3424
_journal_page_last               3427
_journal_paper_doi               10.1039/c3dt53545b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C6 H12 Au Cl2 S3, Au Cl4'
_chemical_formula_sum            'C6 H12 Au2 Cl6 S3'
_chemical_formula_weight         786.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.071(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.358(2)
_cell_length_b                   7.7560(11)
_cell_length_c                   15.739(3)
_cell_measurement_reflns_used    11278
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.00
_cell_volume                     1684.0(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12056
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.762
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.280
_refine_diff_density_min         -2.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^+8.9479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                3437
_reflns_number_total             3844
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt53545b.txt
_cod_data_source_block           1
_cod_original_cell_volume        1684.1(5)
_cod_database_code               7029117