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_4321055
_publ_contact_author
;
      Ulrich Abram
      Institut f\"ur Analytische  Chemie
      Technische Universit\"at Dresden        
      D-0162 Dresden         
      Bundesrepublik Deutschland
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_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
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 Gold Complexes with Potentially Tri- and Tetradentate Phosphinothiolate
 Ligands
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_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(PS3)]2'
_chemical_formula_sum            'C36 H24 Au2 P2 S6'
_chemical_formula_weight         1104.79
_chemical_name_systematic
'[{tri(o-mercaptophenyl)phosphine}gold(III)] dimer'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.48(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.422(2)
_cell_length_b                   14.163(3)
_cell_length_c                   11.364(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      14.63
_cell_volume                     1672.3(6)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        'HELENA (Spek, 1997)'
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3638
_diffrn_reflns_theta_full        65.01
_diffrn_reflns_theta_max         65.01
_diffrn_reflns_theta_min         5.28
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.887
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.8688
_exptl_absorpt_correction_type   'Psi Scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1688
_reflns_number_total             2833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000015y_1.cif
_cod_data_source_block           aups3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0227P)^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^)+(0.0227P)^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        1672.2(6)
_cod_database_code               4321055