#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006472.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_2006472
loop_
_publ_author_name
'LeBlanc, Daren J.'
'Britten, James F.'
'Lock, Colin J.L.'
_publ_section_title
;
 Bis(triphenylphosphine sulfide-S)gold(I) Difluorophosphate(V)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1107/S0108270197005209
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au (C18 H15 P S)2] (F2 P O2)'
_chemical_formula_moiety         'C36 H30 Au P2 S2 1+, F2 O2 P1 1-'
_chemical_formula_structural     '((C18 H15 P1 S1)2 Au) (F2 O2 P1)'
_chemical_formula_sum            'C36 H30 Au F2 O2 P3 S2'
_chemical_formula_weight         886.60
_chemical_name_systematic
;
bis(triphenylphosphinesulfide-S)gold(I) difluorophosphate(V)
;
_chemical_temperature_decomposition 426(3)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.847(3)
_cell_length_b                   9.232(2)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      7.7
_cell_volume                     1779.0(7)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        P3
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3071
_diffrn_reflns_theta_max         19.05
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type
'empirical, via \y scans (SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      1.690(10)
_exptl_crystal_density_method    'suspension in CCl~4~/CH~2~I~2~'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.912
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    'H atoms riding: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.913
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          .0496
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         .1095
_reflns_number_observed          2122
_reflns_number_total             2939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1269.cif
_cod_data_source_block           ausp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '423 - 428, decomposed'. The value was changed to '426(3)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '423 - 428, decomposed'. The value was changed to '426(3)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2006472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
loop_
_atom_site_label
_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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Au 0 .57392(6) .25 .0467(2) Uani d S 1 . Au
S .0715(2) .5576(3) .1305(2) .0540(6) Uani d . 1 . S
P1 .1712(2) .7246(2) .1584(2) .0417(6) Uani d . 1 . P
C11 .2311(6) .7233(10) .0645(6) .043(2) Uani d . 1 . C
C12 .3023(7) .8286(10) .0663(8) .058(3) Uani d . 1 . C
H12A .3229 .8943 .1169 .070 Uiso calc R 1 . H
C13 .3418(8) .8343(13) -.0077(9) .069(3) Uani d . 1 . C
H13A .3904 .9041 -.0071 .083 Uiso calc R 1 . H
C14 .3110(8) .7389(14) -.0829(8) .071(3) Uani d . 1 . C
H14A .3368 .7460 -.1341 .085 Uiso calc R 1 . H
C15 .2427(8) .6337(13) -.0821(8) .070(3) Uani d . 1 . C
H15A .2234 .5666 -.1319 .084 Uiso calc R 1 . H
C16 .2014(7) .6257(10) -.0082(7) .051(2) Uani d . 1 . C
H16A .1540 .5544 -.0082 .061 Uiso calc R 1 . H
C21 .2677(6) .7113(9) .2740(7) .047(2) Uani d . 1 . C
C22 .3567(8) .6349(11) .2835(9) .066(3) Uani d . 1 . C
H22A .3677 .5928 .2301 .079 Uiso calc R 1 . H
C23 .4274(9) .6224(15) .3716(10) .083(4) Uani d . 1 . C
H23A .4887 .5756 .3779 .100 Uiso calc R 1 . H
C24 .4101(9) .6768(15) .4499(10) .086(4) Uani d . 1 . C
H24A .4581 .6624 .5100 .103 Uiso calc R 1 . H
C25 .3233(10) .7530(13) .4429(8) .078(3) Uani d . 1 . C
H25A .3131 .7937 .4970 .093 Uiso calc R 1 . H
C26 .2516(8) .7676(12) .3537(8) .067(3) Uani d . 1 . C
H26A .1912 .8168 .3477 .080 Uiso calc R 1 . H
C31 .1077(6) .8960(9) .1541(6) .041(2) Uani d . 1 . C
C32 .1666(7) 1.0198(10) .1852(7) .054(3) Uani d . 1 . C
H32A .2368 1.0125 .2132 .065 Uiso calc R 1 . H
C33 .1190(8) 1.1546(11) .1738(8) .066(3) Uani d . 1 . C
H33A .1578 1.2383 .1909 .080 Uiso calc R 1 . H
C34 .0168(8) 1.1637(11) .1380(7) .059(3) Uani d . 1 . C
H34A -.0145 1.2537 .1335 .071 Uiso calc R 1 . H
C35 -.0417(7) 1.0428(10) .1083(7) .056(3) Uani d . 1 . C
H35A -.1122 1.0509 .0833 .067 Uiso calc R 1 . H
C36 .0045(6) .9074(10) .1154(6) .046(2) Uani d . 1 . C
H36A -.0349 .8251 .0940 .056 Uiso calc R 1 . H
P2 .5000 .8354(6) .75 .0784(13) Uani d S 1 . P
O1 .398(4) .714(7) .723(5) .051(6) Uani d P .124(8) 1 O
O2 .504(5) .838(7) .647(5) .051(6) Uani d P .124(8) 1 O
F1 .429(4) .964(5) .772(4) .056(5) Uani d P .124(8) 1 F
F2 .617(6) .787(7) .815(4) .056(5) Uani d P .124(8) 1 F
O3 .460(4) .677(5) .713(4) .051(6) Uani d P .179(9) 2 O
O4 .391(3) .878(6) .724(4) .051(6) Uani d P .179(9) 2 O
F3 .604(3) .865(5) .824(3) .056(5) Uani d P .179(9) 2 F
F4 .515(4) .946(5) .670(3) .056(5) Uani d P .179(9) 2 F
O5 .453(3) .912(6) .823(4) .051(6) Uani d P .203(10) 3 O
O6 .630(4) .816(7) .790(4) .051(6) Uani d P .203(10) 3 O
F5 .478(3) .891(4) .644(3) .056(5) Uani d P .203(10) 3 F
F6 .513(3) .673(3) .723(2) .056(5) Uani d P .203(10) 3 F
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.7638 5.9978 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S Au S . 4_556 172.40(12) y
P1 S Au . . 103.27(12) y
C11 P1 C21 . . 109.5(4) y
C11 P1 C31 . . 108.3(4) y
C21 P1 C31 . . 107.5(4) y
C11 P1 S . . 106.7(3) y
C21 P1 S . . 113.2(3) y
C31 P1 S . . 111.6(3) y
C16 C11 C12 . . 121.2(9) n
C16 C11 P1 . . 120.2(7) n
C12 C11 P1 . . 118.5(7) n
C13 C12 C11 . . 118.5(10) n
C14 C13 C12 . . 121.1(10) n
C15 C14 C13 . . 119.4(10) n
C14 C15 C16 . . 120.6(11) n
C11 C16 C15 . . 119.1(9) n
C26 C21 C22 . . 119.4(9) n
C26 C21 P1 . . 120.6(7) n
C22 C21 P1 . . 119.9(8) n
C23 C22 C21 . . 119.2(12) n
C24 C23 C22 . . 120.8(12) n
C23 C24 C25 . . 121.3(11) n
C24 C25 C26 . . 118.2(12) n
C21 C26 C25 . . 120.9(10) n
C36 C31 C32 . . 119.9(8) n
C36 C31 P1 . . 121.2(7) n
C32 C31 P1 . . 118.7(6) n
C31 C32 C33 . . 119.2(9) n
C34 C33 C32 . . 120.1(9) n
C33 C34 C35 . . 121.0(10) n
C34 C35 C36 . . 119.9(9) n
C31 C36 C35 . . 119.9(9) n
O4 P2 F3 . . 142.(2) ?
F5 P2 F6 . . 93.7(18) ?
O5 P2 F5 . . 122.0(19) ?
O5 P2 F6 . . 134.(2) ?
O4 P2 O4 4_657 . 149.(4) ?
O2 P2 O2 4_657 . 178.(5) ?
O4 P2 F3 4_657 . 29.(2) ?
O4 P2 F3 4_657 4_657 142.(2) ?
O4 P2 F3 . 4_657 29.(2) ?
F3 P2 F3 . 4_657 160.(3) ?
F5 P2 F5 4_657 . 142.(3) ?
F5 P2 F6 4_657 . 124.(2) ?
F5 P2 F6 4_657 4_657 93.7(18) ?
F5 P2 F6 . 4_657 124.(2) ?
F6 P2 F6 . 4_657 36.(2) ?
F5 P2 O5 4_657 4_657 122.0(19) ?
F5 P2 O5 . 4_657 35.(2) ?
F6 P2 O5 . 4_657 99.(2) ?
F6 P2 O5 4_657 4_657 134.(2) ?
F5 P2 O5 4_657 . 35.(2) ?
F6 P2 O5 4_657 . 99.(2) ?
O5 P2 O5 4_657 . 127.(4) ?
P2 F1 O2 . 4_657 54.(3) ?
O1 F2 P2 4_657 . 81.(6) ?
F2 O1 P2 4_657 . 70.(6) ?
P2 O2 F1 . 4_657 60.(3) ?
O4 F3 P2 4_657 . 72.(5) ?
P2 F4 O4 . 4_657 51.4(17) ?
O3 O3 P2 4_657 . 66.2(17) ?
F3 O4 P2 4_657 . 80.(5) ?
F3 O4 F4 4_657 4_657 129.(6) ?
P2 O4 F4 . 4_657 58.(2) ?
O5 F5 P2 4_657 . 74.(4) ?
F6 F6 P2 4_657 . 72.1(11) ?
F5 O5 P2 4_657 . 72.(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au S . 2.277(2) y
Au S 4_556 2.277(2) ?
S P1 . 2.023(3) y
P1 C11 . 1.821(9) y
P1 C21 . 1.799(9) y
P1 C31 . 1.802(8) y
C11 C16 . 1.358(12) n
C11 C12 . 1.378(12) n
C12 C13 . 1.364(14) n
C13 C14 . 1.370(15) n
C14 C15 . 1.359(15) n
C15 C16 . 1.379(13) n
C21 C26 . 1.361(13) n
C21 C22 . 1.388(13) n
C22 C23 . 1.355(15) n
C23 C24 . 1.34(2) n
C24 C25 . 1.37(2) n
C25 C26 . 1.376(14) n
C31 C36 . 1.364(11) n
C31 C32 . 1.393(12) n
C32 C33 . 1.399(13) n
C33 C34 . 1.346(13) n
C34 C35 . 1.367(13) n
C35 C36 . 1.392(12) n
P2 O2 . 1.52(6) ?
P2 O4 . 1.48(4) ?
P2 F3 . 1.53(4) ?
P2 O5 . 1.59(5) ?
P2 F5 . 1.57(4) ?
P2 F6 . 1.57(3) ?
P2 O4 4_657 1.48(4) ?
P2 O2 4_657 1.52(6) ?
P2 F3 4_657 1.53(4) ?
P2 F5 4_657 1.57(4) ?
P2 F6 4_657 1.57(3) ?
P2 O5 4_657 1.59(5) ?
F1 O2 4_657 1.71(8) ?
F2 O1 4_657 .86(7) ?
O1 F2 4_657 .86(7) ?
O2 F1 4_657 1.71(8) ?
F3 O4 4_657 .75(5) ?
F4 O4 4_657 1.79(6) ?
O3 O3 4_657 1.29(9) ?
O4 F3 4_657 .75(5) ?
O4 F4 4_657 1.79(6) ?
F5 O5 4_657 .94(5) ?
F6 F6 4_657 .97(6) ?
O5 F5 4_657 .94(5) ?
