Complexes with S-Donor Ligands. 5.†Syntheses of the First (Hydrosulfido)- and Anionic Sulfidoorganogold(I) Complexes. Crystal and Molecular Structure of (Et4N)2[{Au(C6F5)}3(μ3-S)]·0.5MeC(O)Et
Vicente, José; Chicote, María-Teresa; González-Herrero, Pablo; Grünwald, Claus; Jones, Peter G.; Organometallics 16 (1997) 3381–; doi:10.1021/om970106b

data_4078370
_publ_section_title
;
 Complexes with S-Donor Ligands. 5.&#x2020;Syntheses of the First
 (Hydrosulfido)- and Anionic Sulfidoorganogold(I) Complexes. Crystal and
 Molecular Structure of (Et4N)2[{Au(C6F5)}3(\m3-S)]&#x00B7;0.5MeC(O)Et
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3381
_journal_paper_doi               10.1021/om970106b
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C36 H44 Au3 F15 N2 O0.5 S'
_chemical_formula_weight         1420.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.346(5)
_cell_length_b                   47.526(9)
_cell_length_c                   12.009(2)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      3
_cell_volume                     17320(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w-scans
_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  0.0067
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7616
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.282
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             10656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.858
_refine_ls_goodness_of_fit_obs   0.946
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7615
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      0.854
_refine_ls_restrained_S_obs      0.935
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_obs          0.0411
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0806
_refine_ls_wR_factor_obs         0.0751
_reflns_number_observed          5534
_reflns_number_total             7615
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om970106b.cif
_cod_data_source_block           nariz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        17319.2(52)
_cod_original_sg_symbol_H-M      Fdd2
_cod_original_formula_sum        'C36 H44 Au3 F15 N2 O0.50 S'
_cod_database_code               4078370