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_2005505
_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          'C25 H20 F2 P2 S2'
_chemical_formula_sum            'C25 H20 F2 P2 S2'
_chemical_formula_weight         484.47
_chemical_name_systematic
;
 Difluorobis(diphenylphosphino)methane disulfide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                108.67(3)
_cell_angle_beta                 104.86(3)
_cell_angle_gamma                94.68(3)
_cell_formula_units_Z            2
_cell_length_a                   9.519(3)
_cell_length_b                   11.446(4)
_cell_length_c                   11.650(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1143.6(7)
_computing_cell_refinement       'Nicolet P3'
_computing_data_collection       'Nicolet P3 (Nicolet, 1987)'
_computing_data_reduction        'XDISK (Siemens, 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  0.0209
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5225
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        3.5
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.0047(15)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.4407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0937
_reflns_number_observed          3093
_reflns_number_total             4041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1184.cif
_cod_data_source_block           1
_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 (10
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 (18 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^)+(0.0532P)^2^+0.4407P] 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^)+(0.0532P)^2^+0.4407P] 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               2005505