Synthesis of [Au2(SC6F5)2(μ-dppf)] and [Au2(μ-SC6F5)(μ-dppf)] (dppf = 1,1‘-Bis(diphenylphosphino)ferrocene). Reactivity toward Various Metallic Fragments
Crespo, Olga; Canales, Fernando; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Organometallics 18 (1999) 3142–; doi:10.1021/om9901372

data_4077778
_publ_section_title
;
 Synthesis of [Au2(SC6F5)2(\m-dppf)] and [Au2(\m-SC6F5)(\m-dppf)] (dppf =
 1,1&#x2018;-Bis(diphenylphosphino)ferrocene). Reactivity toward Various
 Metallic Fragments
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3142
_journal_paper_doi               10.1021/om9901372
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C82 H28 Au4 F40 Fe P2 S2'
_chemical_formula_weight         2742.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.716(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5150(10)
_cell_length_b                   21.974(2)
_cell_length_c                   27.244(3)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     8063.5(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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      173(2)
_diffrn_measurement_device       Siemens-P4
_diffrn_measurement_method       theta-2theta
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10642
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.659
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.872
_refine_ls_goodness_of_fit_obs   0.985
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      0.875
_refine_ls_restrained_S_obs      0.962
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0331
_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^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_obs         0.0567
_reflns_number_observed          4808
_reflns_number_total             7073
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9901372.cif
_cod_data_source_block           concha5_(complex_6_in_the_MS)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0235P)^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^)+(0.0235P)^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_sg_symbol_H-M      C2/c
_cod_database_code               4077778