Syntheses, Molecular Structures, and Spectroscopy of Gold(III) Dithiolate Complexes
M. Adnan Mansour; Rene J. Lachicotte; Henry J. Gysling; Richard Eisenberg; Inorganic Chemistry 37 (1998) 4625–4632; doi:10.1021/ic980032b

data_4322972
_publ_section_title
;
 Syntheses, Molecular Structures, and Spectroscopy of Gold(III) Dithiolate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4625
_journal_page_last               4632
_journal_paper_doi               10.1021/ic980032b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C25 H30 Au F6 N2 P S2'
_chemical_formula_weight         764.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.537(2)
_cell_angle_beta                 96.592(2)
_cell_angle_gamma                102.455(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1977(2)
_cell_length_b                   11.72920(10)
_cell_length_c                   17.5820(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1380.41(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5538
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Dichroic;gr
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       'hexagonal P'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.894
_refine_ls_goodness_of_fit_obs   0.895
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_restrained_S_obs      0.895
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.060
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1179
_refine_ls_wR_factor_obs         0.1062
_reflns_number_observed          2841
_reflns_number_total             3446
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980032b_2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+0.0217P] 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^)+(0.0742P)^2^+0.0217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322972