Formation of a Cationic Gold(I) Complex and Disulfide by Oxidation of the Antiarthritic Gold Drug Auranofin
Ahmed A. Mohamed; Jinhua Chen; Alice E. Bruce; Mitchell R. M. Bruce; Jeanette A. Krause Bauer; David T. Hill; Inorganic Chemistry 42 (2003) 2203–2205; doi:10.1021/ic026057z

data_4313431
_publ_contact_author_address
; Department of Chemistry
     University of Maine
     Orono, ME 04469-5706
;
_publ_contact_author_email       abruce@maine.maine.edu
_publ_contact_author_fax         '207 581 1191'
_publ_contact_author_name        'Dr. Alice Bruce'
_publ_contact_author_phone       '207 581 1182'
_publ_section_title
;
 Formation of a Cationic Gold(I) Complex and Disulfide by Oxidation of the
 Antiarthritic Gold Drug Auranofin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2203
_journal_page_last               2205
_journal_paper_doi               10.1021/ic026057z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C~40~H~74~Au~4~O~18~P~4~S~2~, 2(NO~3~)'
_chemical_formula_structural
'[(Et~3~PAu)~2~(\m-2,3,4,6-tetra-acetyl-1-thio-D-glucopyranosato)]~2~(NO~3~)~2~'
_chemical_formula_sum            'C40 H74 Au4 N2 O24 P4 S2'
_chemical_formula_weight         1942.88
_chemical_name_systematic
;
di-[(bis-triethylphosphine)(digold)\m-
      (2,3,4,6-tetra-acetyl-1-thio-D-glucopyranosato)]dinitrate
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   mixed
_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            4
_cell_length_a                   26.1758(6)
_cell_length_b                   26.1758(6)
_cell_length_c                   9.7781(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     6699.7(3)
_computing_cell_refinement       'SMART v5.051 (Siemens)'
_computing_data_collection       'SMART v5.051 (Siemens)'
_computing_data_reduction        'SAINT v5.A06 (Siemens)'
_computing_molecular_graphics    'SHELXTL v5.03 (Siemens)'
_computing_publication_material  'SHELXTL v5.03 (Siemens)'
_computing_structure_refinement  'SHELXTL v5.03 (Siemens)'
_computing_structure_solution    'SHELXTL v5.1 (Siemens)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.78
_diffrn_measurement_device_type  'Siemens SMART 1K Platform CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44007
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    8.957
_exptl_absorpt_correction_T_max  0.5728
_exptl_absorpt_correction_T_min  0.1408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                6114
_reflns_number_total             8321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026057zsi20030225_105049.cif
_cod_data_source_block           00116B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_database_code               4313431