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_4322971
_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            'C18 H14 Au N S2'
_chemical_formula_weight         505.39
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.336(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8523(14)
_cell_length_b                   11.726(2)
_cell_length_c                   15.499(5)
_cell_measurement_temperature    183(2)
_cell_volume                     1577.4(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      183(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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9282
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    9.585
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Golden Orang'
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.095
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+6.7515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0818
_refine_ls_wR_factor_obs         0.0759
_reflns_number_observed          3043
_reflns_number_total             3658
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980032b_1.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^)+(0.0302P)^2^+6.7515P] 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^)+(0.0302P)^2^+6.7515P] 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        1577.5(6)
_cod_database_code               4322971