Secondary interactions in gold(I) complexes with thione ligands. 5. Two ionic compounds of the form bis(thione)gold(I) bis(4-halobenzenesulfonyl)amide
Jones, Peter G.; Friedrichs, Steffi; Acta Crystallographica Section C 62 (2006) m623–m627; doi:10.1107/S0108270106044143

data_2015690
_publ_section_title
;
 Secondary interactions in gold(I) complexes with thione ligands. 5.
 Two ionic compounds of the form bis(thione)gold(I)
 bis(4-halobenzenesulfonyl)amide
;
_journal_coeditor_code           GD3058
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m623
_journal_page_last               m627
_journal_paper_doi               10.1107/S0108270106044143
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au (C3 H5 N1 S2)2] (C12 H8 Cl2 N O4 S2)'
_chemical_formula_moiety         'C6 H10 Au N2 S4 + , C12 H8 Cl2 N O4 S2 -'
_chemical_formula_sum            'C18 H18 Au Cl2 N3 O4 S6'
_chemical_formula_weight         800.58
_chemical_name_systematic
;
Bis(thiazolidine-2-thione-\kS^2^)gold(I) bis(4-chlorobenzenesulfonyl)amidate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.639(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9342(10)
_cell_length_b                   25.491(3)
_cell_length_c                   12.6874(8)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.7
_cell_volume                     2543.3(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.520
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.493
_refine_ls_extinction_coef       0.00069(5)
_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   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                2947
_reflns_number_total             4483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015690
_cod_database_fobs_code          2015690