Gold Complexes with Potentially Tri- and Tetradentate Phosphinothiolate Ligands
Kirstin Ortner; Louise Hilditch; Yifan Zheng; Jonathan R. Dilworth; Ulrich Abram; Inorganic Chemistry 39 (2000) 2801–2806; doi:10.1021/ic000015y

data_4321056
_publ_contact_author
;
      Ulrich Abram
      Institut f\"ur Analytische  Chemie
      Technische Universit\"at Dresden        
      D-0162 Dresden         
      Bundesrepublik Deutschland
;
_publ_contact_author_email       ulrich.abram@fz-rossendorf.de
_publ_contact_author_fax         '049 351 463 7188'
_publ_contact_author_phone       '049 351 463 2508 '
_publ_section_title
;
 Gold Complexes with Potentially Tri- and Tetradentate Phosphinothiolate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2801
_journal_page_last               2806
_journal_paper_doi               10.1021/ic000015y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Au(I)(PS2-nonbulky)2Au(III)]'
_chemical_formula_sum            'C37 H28 Au2 Cl2 P2 S4'
_chemical_formula_weight         1127.61
_chemical_name_systematic
Bis{phenyldi(2-mercaptophenyl)phosphine}gold(I,III)
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   49.678(8)
_cell_length_b                   49.678(8)
_cell_length_c                   49.678(8)
_cell_measurement_temperature    213(2)
_cell_volume                     122601(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.208
_diffrn_measured_fraction_theta_max 0.208
_diffrn_measurement_device_type  DIP2000
_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  0.2006
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            14084
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  0.4620
_exptl_absorpt_correction_T_min  0.2624
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             51456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                1830
_reflns_number_total             3236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000015y_2.cif
_cod_data_source_block           au13non
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0689P)^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^)+(0.0689P)^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        122600(34)
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4321056