Aurophilicity at Sulfur Centers. Synthesis and Reactivity of the Complex [S(Au2dppf)]; Formation of Polynuclear Sulfur-Centered Complexes. Crystal Structures of [S(Au2dppf)].2CHCl3, [(μ-Au2dppf){S(Au2dppf)}2](OTf)2. 8CHCl3, and [S(AuPPh2Me)2(Au2dppf)](ClO4)2.3CH2Cl2
Fernando Canales; M. Concepción Gimeno; Antonio Laguna; Peter G. Jones; Journal of the American Chemical Society 118 (1996) 4839–4845; doi:10.1021/ja9517678

data_4117147
_publ_section_title
;
 Aurophilicity at Sulfur Centers. Synthesis and Reactivity of the Complex
 [S(Au2dppf)]; Formation of Polynuclear Sulfur-Centered Complexes. Crystal
 Structures of [S(Au2dppf)].2CHCl3, [(\m-Au2dppf){S(Au2dppf)}2](OTf)2.
 8CHCl3, and [S(AuPPh2Me)2(Au2dppf)](ClO4)2.3CH2Cl2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4839
_journal_page_last               4845
_journal_paper_doi               10.1021/ja9517678
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C36 H32 Au2 Cl6 Fe P2 S'
_chemical_formula_weight         1221.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 107.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.571(4)
_cell_length_b                   10.579(4)
_cell_length_c                   15.212(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1925.7(11)
_computing_cell_refinement       'Stoe Stadi-4'
_computing_data_collection       'Stoe Stadi-4'
_computing_data_reduction        'Stoe Redu4'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       Omega-scans
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3617
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.552
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   SHELXA
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+6.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_obs         0.1005
_reflns_number_observed          3037
_reflns_number_total             3415
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9517678_1.cif
_cod_data_source_block           bent
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+6.6887P] 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^)+(0.0670P)^2^+6.6887P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4117147