Crystal structure of dichlorido[2-(diphenylphosphanyl)-3,4,5,6-tetrafluorobenzene-1-thiolato-κ^2^<i>P</i>,<i>S</i>]gold(III)
Corfield, Peter W. R.; Bailey, Mary; Acta Crystallographica Section E 71 (2015) m181–m182; doi:10.1107/S2056989015016758

data_2241143
_publ_section_title
;
 Crystal structure of
 dichlorido[2-(diphenylphosphanyl)-3,4,5,6-tetrafluorobenzene-1-thiolato-\k^2^<i>P</i>,<i>S</i>]gold(III)
;
_journal_coeditor_code           WM5209
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m181
_journal_page_last               m182
_journal_paper_doi               10.1107/S2056989015016758
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au (C18 H10 F4 P S) Cl2]'
_chemical_formula_moiety         'C18 H10 Au Cl2 F4 P S'
_chemical_formula_sum            'C18 H10 Au Cl2 F4 P S'
_chemical_formula_weight         633.16
_chemical_name_systematic
Dichlorido[2-(diphenylphosphanyl)-3,4,5,6-tetrafluorobenzene-1-thiolato-\k^2^<i>P</i>,<i>S</i>]gold(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.90(2)
_cell_length_b                   8.388(12)
_cell_length_c                   24.15(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      4.2
_cell_volume                     3761(8)
_computing_cell_refinement
;
Corfield (1972)
;
_computing_data_collection
;
Corfield (1972)
;
_computing_data_reduction
;
Corfield <i>et al.</i> (1973)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
Corfield (1972)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Picker 4-circle diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4262
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.516
_diffrn_standards_decay_%        -1.0(3)
_diffrn_standards_interval_count 500
_diffrn_standards_number         18
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Busing & Levy, 1957)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_meas      2.181(3)
_exptl_crystal_density_method
;
flotation in carbon tetrachloride/bromoforom mixture.
Discrepancy may be due to an uncalibrated pycnometer.
;
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3209
_reflns_number_total             4142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5209sup1.cif
_cod_data_source_block           I
_cod_database_code               2241143
_shelx_hkl_checksum              59705
_shelx_res_checksum              25901
_cod_database_fobs_code 2241143