#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005505
loop_
_publ_author_name
'Jones, P. G.'
'Bembenek, E.'
_publ_section_title
;
 Derivatives of Bis(diphenylphosphino)difluoromethane: the Disulfide
 Ph₂P(= S)CF₂P(= S)Ph₂ and the Bis[chlorogold(I)] Complex
 Ph₂P(AuCl)CF₂P(AuCl)Ph₂
;
_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       ω-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
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_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
_diffrn_standards_interval_count 147
_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/[σ²(Fo²)+(0.0532P)²+0.4407P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
P1 1 0.72888(7) 0.20127(6) 0.43075(6) 0.03212(17) Uani d . P
P2 1 0.62214(7) 0.32679(6) 0.21890(6) 0.03414(18) Uani d . P
S1 1 0.55388(7) 0.07266(6) 0.34478(7) 0.0456(2) Uani d . S
S2 1 0.73387(9) 0.22322(7) 0.12384(7) 0.0522(2) Uani d . S
F1 1 0.81697(17) 0.43775(12) 0.44772(14) 0.0475(4) Uani d . F
F2 1 0.59118(17) 0.39359(14) 0.45317(13) 0.0470(4) Uani d . F
C1 1 0.6917(3) 0.3468(2) 0.3928(2) 0.0362(5) Uani d . C
C11 1 0.8952(3) 0.1581(2) 0.3938(2) 0.0332(5) Uani d . C
C12 1 0.8974(3) 0.0310(2) 0.3506(3) 0.0473(7) Uani d . C
H12 1 0.8134 -0.0271 0.3394 0.057 Uiso calc R H
C13 1 1.0212(4) -0.0122(3) 0.3235(3) 0.0605(8) Uani d . C
H13 1 1.0218 -0.0996 0.2938 0.073 Uiso calc R H
C14 1 1.1414(3) 0.0700(3) 0.3391(3) 0.0572(8) Uani d . C
H14 1 1.2256 0.0400 0.3194 0.069 Uiso calc R H
C15 1 1.1417(3) 0.1964(3) 0.3832(3) 0.0565(8) Uani d . C
H15 1 1.2269 0.2534 0.3947 0.068 Uiso calc R H
C16 1 1.0196(3) 0.2422(3) 0.4111(3) 0.0497(7) Uani d . C
H16 1 1.0207 0.3299 0.4417 0.060 Uiso calc R H
C21 1 0.7765(3) 0.2589(2) 0.6033(2) 0.0358(5) Uani d . C
C22 1 0.6902(3) 0.2048(2) 0.6579(3) 0.0446(6) Uani d . C
H22 1 0.6042 0.1444 0.6055 0.053 Uiso calc R H
C23 1 0.7282(3) 0.2380(3) 0.7890(3) 0.0533(7) Uani d . C
H23 1 0.6687 0.1999 0.8261 0.064 Uiso calc R H
C24 1 0.8511(3) 0.3254(3) 0.8644(3) 0.0537(8) Uani d . C
H24 1 0.8772 0.3477 0.9540 0.064 Uiso calc R H
C25 1 0.9382(3) 0.3818(3) 0.8115(3) 0.0568(8) Uani d . C
H25 1 1.0226 0.4436 0.8648 0.068 Uiso calc R H
C26 1 0.9023(3) 0.3481(3) 0.6807(3) 0.0482(7) Uani d . C
H26 1 0.9630 0.3856 0.6440 0.058 Uiso calc R H
C31 1 0.4246(3) 0.2697(2) 0.1655(2) 0.0366(6) Uani d . C
C32 1 0.3263(3) 0.3451(3) 0.2056(3) 0.0443(6) Uani d . C
H32 1 0.3627 0.4263 0.2685 0.053 Uiso calc R H
C33 1 0.1753(3) 0.3018(3) 0.1536(3) 0.0561(8) Uani d . C
H33 1 0.1084 0.3528 0.1822 0.067 Uiso calc R H
C34 1 0.1225(3) 0.1853(3) 0.0610(3) 0.0595(8) Uani d . C
H34 1 0.0190 0.1564 0.0249 0.071 Uiso calc R H
C35 1 0.2176(4) 0.1107(3) 0.0204(3) 0.0588(8) Uani d . C
H35 1 0.1799 0.0303 -0.0437 0.071 Uiso calc R H
C36 1 0.3697(3) 0.1517(2) 0.0723(3) 0.0470(7) Uani d . C
H36 1 0.4356 0.0993 0.0442 0.056 Uiso calc R H
C41 1 0.6422(3) 0.4865(2) 0.2200(2) 0.0378(6) Uani d . C
C42 1 0.6272(3) 0.5898(2) 0.3160(3) 0.0523(7) Uani d . C
H42 1 0.6109 0.5807 0.3900 0.063 Uiso calc R H
C43 1 0.6364(4) 0.7068(3) 0.3029(3) 0.0614(8) Uani d . C
H43 1 0.6277 0.7778 0.3690 0.074 Uiso calc R H
C44 1 0.6578(3) 0.7202(3) 0.1956(3) 0.0611(9) Uani d . C
H44 1 0.6620 0.8000 0.1868 0.073 Uiso calc R H
C45 1 0.6732(3) 0.6196(3) 0.1017(3) 0.0553(8) Uani d . C
H45 1 0.6888 0.6294 0.0278 0.066 Uiso calc R H
C46 1 0.6663(3) 0.5027(3) 0.1133(3) 0.0451(6) Uani d . C
H46 1 0.6782 0.4331 0.0476 0.054 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C11 P1 C21 105.78(11) y
C11 P1 C1 109.12(11) y
C21 P1 C1 102.35(11) y
C11 P1 S1 115.25(9) y
C21 P1 S1 114.52(9) y
C1 P1 S1 108.96(9) y
C31 P2 C41 105.25(11) y
C31 P2 C1 107.51(11) y
C41 P2 C1 103.75(11) y
C31 P2 S2 115.23(10) y
C41 P2 S2 113.76(9) y
C1 P2 S2 110.50(8) y
F2 C1 F1 105.5(2) y
F2 C1 P2 109.8(2) y
F1 C1 P2 107.8(2) y
F2 C1 P1 106.1(2) y
F1 C1 P1 110.1(2) y
P2 C1 P1 116.89(13) y
C12 C11 C16 119.2(2) ?
C12 C11 P1 115.7(2) ?
C16 C11 P1 125.1(2) ?
C11 C12 C13 120.4(3) ?
C14 C13 C12 120.2(3) ?
C13 C14 C15 120.1(3) ?
C14 C15 C16 120.9(3) ?
C15 C16 C11 119.2(3) ?
C22 C21 C26 119.5(2) ?
C22 C21 P1 118.0(2) ?
C26 C21 P1 122.3(2) ?
C21 C22 C23 120.4(3) ?
C24 C23 C22 119.9(3) ?
C23 C24 C25 120.5(3) ?
C24 C25 C26 120.1(3) ?
C25 C26 C21 119.6(3) ?
C36 C31 C32 119.3(3) ?
C36 C31 P2 118.5(2) ?
C32 C31 P2 121.9(2) ?
C33 C32 C31 120.0(3) ?
C34 C33 C32 120.1(3) ?
C35 C34 C33 120.5(3) ?
C34 C35 C36 120.4(3) ?
C31 C36 C35 119.7(3) ?
C46 C41 C42 118.9(2) ?
C46 C41 P2 116.3(2) ?
C42 C41 P2 124.7(2) ?
C41 C42 C43 119.6(3) ?
C44 C43 C42 120.5(3) ?
C45 C44 C43 120.1(3) ?
C44 C45 C46 120.4(3) ?
C45 C46 C41 120.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C11 1.811(2) y
P1 C21 1.821(3) y
P1 C1 1.893(2) y
P1 S1 1.9352(13) y
P2 C31 1.814(3) y
P2 C41 1.818(3) y
P2 C1 1.893(3) y
P2 S2 1.9319(11) y
F1 C1 1.376(3) y
F2 C1 1.373(3) y
C11 C12 1.383(3) ?
C11 C16 1.391(4) ?
C12 C13 1.385(4) ?
C13 C14 1.354(4) ?
C14 C15 1.372(4) ?
C15 C16 1.384(4) ?
C21 C22 1.379(4) ?
C21 C26 1.395(4) ?
C22 C23 1.390(4) ?
C23 C24 1.364(4) ?
C24 C25 1.383(4) ?
C25 C26 1.387(4) ?
C31 C36 1.389(4) ?
C31 C32 1.391(4) ?
C32 C33 1.387(4) ?
C33 C34 1.374(4) ?
C34 C35 1.363(4) ?
C35 C36 1.393(4) ?
C41 C46 1.385(4) ?
C41 C42 1.389(4) ?
C42 C43 1.394(4) ?
C43 C44 1.370(4) ?
C44 C45 1.360(5) ?
C45 C46 1.385(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C31 P2 C1 F2 -38.9(2)
C41 P2 C1 F2 72.2(2)
S2 P2 C1 F2 -165.46(13)
C31 P2 C1 F1 -153.45(15)
C41 P2 C1 F1 -42.3(2)
S2 P2 C1 F1 80.0(2)
C31 P2 C1 P1 81.9(2)
C41 P2 C1 P1 -166.89(13)
S2 P2 C1 P1 -44.6(2)
C11 P1 C1 F2 -164.16(15)
C21 P1 C1 F2 -52.4(2)
S1 P1 C1 F2 69.2(2)
C11 P1 C1 F1 -50.4(2)
C21 P1 C1 F1 61.3(2)
S1 P1 C1 F1 -177.04(13)
C11 P1 C1 P2 73.0(2)
C21 P1 C1 P2 -175.23(13)
S1 P1 C1 P2 -53.60(15)
C21 P1 C11 C12 103.9(2)
C1 P1 C11 C12 -146.6(2)
S1 P1 C11 C12 -23.7(2)
C21 P1 C11 C16 -73.1(2)
C1 P1 C11 C16 36.3(3)
S1 P1 C11 C16 159.3(2)
C16 C11 C12 C13 -0.7(4)
P1 C11 C12 C13 -177.9(2)
C11 C12 C13 C14 -0.1(5)
C12 C13 C14 C15 0.7(5)
C13 C14 C15 C16 -0.7(5)
C14 C15 C16 C11 -0.1(5)
C12 C11 C16 C15 0.8(4)
P1 C11 C16 C15 177.7(2)
C11 P1 C21 C22 -125.6(2)
C1 P1 C21 C22 120.1(2)
S1 P1 C21 C22 2.4(2)
C11 P1 C21 C26 49.4(2)
C1 P1 C21 C26 -64.8(2)
S1 P1 C21 C26 177.5(2)
C26 C21 C22 C23 -0.4(4)
P1 C21 C22 C23 174.9(2)
C21 C22 C23 C24 0.5(4)
C22 C23 C24 C25 0.3(4)
C23 C24 C25 C26 -1.1(4)
C24 C25 C26 C21 1.2(4)
C22 C21 C26 C25 -0.5(4)
P1 C21 C26 C25 -175.5(2)
C41 P2 C31 C36 133.4(2)
C1 P2 C31 C36 -116.5(2)
S2 P2 C31 C36 7.2(2)
C41 P2 C31 C32 -40.0(2)
C1 P2 C31 C32 70.1(2)
S2 P2 C31 C32 -166.2(2)
C36 C31 C32 C33 0.7(4)
P2 C31 C32 C33 174.1(2)
C31 C32 C33 C34 -1.2(4)
C32 C33 C34 C35 0.8(5)
C33 C34 C35 C36 0.0(5)
C32 C31 C36 C35 0.1(4)
P2 C31 C36 C35 -173.5(2)
C34 C35 C36 C31 -0.4(4)
C31 P2 C41 C46 -96.1(2)
C1 P2 C41 C46 151.0(2)
S2 P2 C41 C46 30.9(2)
C31 P2 C41 C42 80.3(3)
C1 P2 C41 C42 -32.5(3)
S2 P2 C41 C42 -152.6(2)
C46 C41 C42 C43 0.2(4)
P2 C41 C42 C43 -176.2(2)
C41 C42 C43 C44 1.0(5)
C42 C43 C44 C45 -1.3(5)
C43 C44 C45 C46 0.5(5)
C44 C45 C46 C41 0.7(4)
C42 C41 C46 C45 -0.9(4)
P2 C41 C46 C45 175.7(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21138089
