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_2015691
_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 (C4 H8 N2 S1)2] (C12 H8 I2 N O4 S2)'
_chemical_formula_moiety         'C8 H16 Au N4 S2 + , C12 H8 I2 N O4 S2 -'
_chemical_formula_sum            'C20 H24 Au I2 N5 O4 S4'
_chemical_formula_weight         977.45
_chemical_name_systematic
;
bis(1-methylimidazolidine-2-thione-\kS^2^)gold(I)
bis(4-iodobenzenesulfonyl)amidate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 111.596(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4002(14)
_cell_length_b                   10.1254(10)
_cell_length_c                   17.1493(18)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.0
_cell_volume                     2809.3(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4651
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.769
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.606
_refine_ls_extinction_coef       0.00162(4)
_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   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0199P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                2494
_reflns_number_total             3218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3058.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015691
_cod_database_fobs_code          2015691