Derivatives of Bis(diphenylphosphino)difluoromethane: the Disulfide Ph~2~P(= S)CF~2~P(= S)Ph~2~ and the Bis[chlorogold(I)] Complex Ph~2~P(AuCl)CF~2~P(AuCl)Ph~2~
Jones, P. G.; Bembenek, E.; Acta Crystallographica Section C 52 (1996) 2396–2399; doi:10.1107/S0108270196004404

data_2005506
_publ_section_title
;
 Derivatives of Bis(diphenylphosphino)difluoromethane: the Disulfide
 Ph~2~P(= S)CF~2~P(= S)Ph~2~ and the Bis[chlorogold(I)] Complex
 Ph~2~P(AuCl)CF~2~P(AuCl)Ph~2~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2396
_journal_page_last               2399
_journal_paper_doi               10.1107/S0108270196004404
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Au2 Cl2 (C25 H20 F2 P2)]'
_chemical_formula_sum            'C25 H20 Au2 Cl2 F2 P2'
_chemical_formula_weight         885.18
_chemical_name_systematic
;
 Difluorobis(diphenylphosphino)methane bis(chlorogold(I))
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   12.998(4)
_cell_length_b                   13.719(3)
_cell_length_c                   13.873(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10
_cell_volume                     2473.8(11)
_computing_cell_refinement       'Nicolet P3'
_computing_data_collection       'Nicolet P3 (Nicolet, 1987)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1984)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w-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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6151
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.221
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   '\y scans (XEMP; Nicolet, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         '2.003 adjacent to Au atoms'
_refine_diff_density_min         '-1.647 adjacent to Au atoms'
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      0.976
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_obs          0.0405
_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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_obs         0.0864
_reflns_number_observed          4560
_reflns_number_total             5693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1184.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0492P)^2^] 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^)+(0.0492P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005506