#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/68/2226843.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_2226843
loop_
_publ_author_name
'Strasser, Christoph E.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-κ²S,S')gold(I)
 trifluoromethanesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1026
_journal_paper_doi               10.1107/S1600536810029326
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au (C4 H12 P2 S2)2] (C F3 O3 S)'
_chemical_formula_moiety         'C8 H24 Au P4 S4, C F3 O3 S'
_chemical_formula_sum            'C9 H24 Au F3 O3 P4 S5'
_chemical_formula_weight         718.43
_chemical_melting_point          458
_chemical_name_common
'Bis(tetramethyldiphosphine disulfide)gold(I) triflate'
_chemical_name_systematic
;
Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-κ²S,S')gold(I)
trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0115(10)
_cell_length_b                   12.6797(10)
_cell_length_c                   14.2892(11)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.410
_cell_measurement_theta_min      2.646
_cell_volume                     2357.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.986
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                4513
_reflns_number_total             4790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226843
_cod_database_fobs_code          2226843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.440979(8) 0.844393(8) 0.524100(8) 0.01389(5) Uani d . 1 . .
S S1 0.52186(5) 0.92223(5) 0.65138(5) 0.01472(15) Uani d . 1 . .
S S2 0.63626(6) 0.67687(6) 0.47459(5) 0.01673(15) Uani d . 1 . .
S S3 0.35744(6) 0.82264(6) 0.38215(5) 0.01501(15) Uani d . 1 . .
S S4 0.32851(6) 0.64875(6) 0.62763(6) 0.01872(17) Uani d . 1 . .
P P1 0.64439(6) 0.82795(6) 0.67067(5) 0.01163(15) Uani d . 1 . .
P P2 0.71405(5) 0.79124(6) 0.53285(5) 0.01190(15) Uani d . 1 . .
P P3 0.29943(6) 0.67616(6) 0.39245(5) 0.01318(15) Uani d . 1 . .
P P4 0.22373(6) 0.65658(5) 0.52912(6) 0.01294(16) Uani d . 1 . .
C C11 0.7375(2) 0.8935(2) 0.7437(2) 0.0171(6) Uani d . 1 . .
H H11A 0.7055 0.9144 0.8026 0.026 Uiso calc R 1 . .
H H11B 0.7629 0.9564 0.7115 0.026 Uiso calc R 1 . .
H H11C 0.7950 0.8456 0.7571 0.026 Uiso calc R 1 . .
C C12 0.6124(2) 0.7039(2) 0.7218(2) 0.0164(6) Uani d . 1 . .
H H12A 0.6746 0.6609 0.7284 0.025 Uiso calc R 1 . .
H H12B 0.5624 0.6673 0.6814 0.025 Uiso calc R 1 . .
H H12C 0.5826 0.7155 0.7835 0.025 Uiso calc R 1 . .
C C21 0.7118(2) 0.9145(2) 0.4715(2) 0.0186(6) Uani d . 1 . .
H H21A 0.7465 0.9684 0.5095 0.028 Uiso calc R 1 . .
H H21B 0.6404 0.9357 0.4596 0.028 Uiso calc R 1 . .
H H21C 0.7472 0.9067 0.4118 0.028 Uiso calc R 1 . .
C C22 0.8470(2) 0.7616(2) 0.5572(2) 0.0186(6) Uani d . 1 . .
H H22A 0.8827 0.7493 0.4983 0.028 Uiso calc R 1 . .
H H22B 0.8516 0.6983 0.5964 0.028 Uiso calc R 1 . .
H H22C 0.8790 0.8211 0.5903 0.028 Uiso calc R 1 . .
C C31 0.3938(2) 0.5739(2) 0.3907(2) 0.0195(6) Uani d . 1 . .
H H31A 0.3598 0.5051 0.3952 0.029 Uiso calc R 1 . .
H H31B 0.4415 0.5828 0.4438 0.029 Uiso calc R 1 . .
H H31C 0.4319 0.5776 0.3321 0.029 Uiso calc R 1 . .
C C32 0.2097(3) 0.6538(2) 0.2981(2) 0.0213(7) Uani d . 1 . .
H H32A 0.2420 0.6714 0.2386 0.032 Uiso calc R 1 . .
H H32B 0.1490 0.6983 0.3066 0.032 Uiso calc R 1 . .
H H32C 0.1890 0.5795 0.2976 0.032 Uiso calc R 1 . .
C C41 0.1386(2) 0.7673(2) 0.5343(2) 0.0198(6) Uani d . 1 . .
H H41A 0.0943 0.7683 0.4783 0.030 Uiso calc R 1 . .
H H41B 0.1789 0.8326 0.5373 0.030 Uiso calc R 1 . .
H H41C 0.0961 0.7617 0.5901 0.030 Uiso calc R 1 . .
C C42 0.1452(2) 0.5404(2) 0.5155(2) 0.0219(7) Uani d . 1 . .
H H42A 0.1006 0.5331 0.5699 0.033 Uiso calc R 1 . .
H H42B 0.1894 0.4781 0.5108 0.033 Uiso calc R 1 . .
H H42C 0.1028 0.5468 0.4586 0.033 Uiso calc R 1 . .
F F1 1.09451(13) 0.54274(14) 0.87757(13) 0.0238(4) Uani d . 1 . .
F F2 0.93924(14) 0.50519(17) 0.91581(15) 0.0390(5) Uani d . 1 . .
F F3 1.00332(15) 0.43955(15) 0.79097(16) 0.0387(5) Uani d . 1 . .
C C1 0.9995(2) 0.5259(2) 0.8438(2) 0.0202(6) Uani d . 1 . .
S S5 0.95244(6) 0.63932(6) 0.77742(6) 0.01722(16) Uani d . 1 . .
O O1 1.02253(19) 0.64635(19) 0.70158(18) 0.0325(6) Uani d . 1 . .
O O2 0.95933(18) 0.72418(18) 0.84446(16) 0.0319(6) Uani d . 1 . .
O O3 0.84886(15) 0.60862(18) 0.75253(16) 0.0268(5) Uani d . 1 . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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
S1 Au1 S2 . . 95.59(2) no
S1 Au1 S3 . . 161.49(3) no
S1 Au1 S4 . . 99.84(2) no
S2 Au1 S3 . . 94.99(2) no
S2 Au1 S4 . . 87.73(2) no
S3 Au1 S4 . . 95.71(2) no
P1 S1 Au1 . . 101.88(4) no
P2 S2 Au1 . . 80.28(3) no
P3 S3 Au1 . . 102.65(4) no
P4 S4 Au1 . . 86.97(3) no
S1 P1 P2 . . 109.57(4) no
S2 P2 P1 . . 108.53(4) no
C11 P1 S1 . . 109.42(10) no
C11 P1 P2 . . 109.37(10) no
C12 P1 S1 . . 113.03(10) no
C12 P1 C11 . . 109.26(14) no
C12 P1 P2 . . 106.10(10) no
C21 P2 C22 . . 106.63(14) no
C21 P2 S2 . . 115.78(11) no
C21 P2 P1 . . 104.25(10) no
C22 P2 S2 . . 114.80(11) no
C22 P2 P1 . . 105.92(10) no
S3 P3 P4 . . 109.89(4) no
S4 P4 P3 . . 109.13(5) no
C31 P3 S3 . . 114.25(10) no
C31 P3 C32 . . 108.39(15) no
C31 P3 P4 . . 104.20(10) no
C32 P3 S3 . . 109.38(10) no
C32 P3 P4 . . 110.63(11) no
C41 P4 S4 . . 115.93(11) no
C42 P4 S4 . . 115.23(11) no
C41 P4 P3 . . 103.38(10) no
C41 P4 C42 . . 107.16(16) no
C42 P4 P3 . . 104.80(11) no
P1 C11 H11A . . 109.5 no
P1 C11 H11B . . 109.5 no
H11A C11 H11B . . 109.5 no
P1 C11 H11C . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
P1 C12 H12A . . 109.5 no
P1 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
P1 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
P2 C21 H21A . . 109.5 no
P2 C21 H21B . . 109.5 no
H21A C21 H21B . . 109.5 no
P2 C21 H21C . . 109.5 no
H21A C21 H21C . . 109.5 no
H21B C21 H21C . . 109.5 no
P2 C22 H22A . . 109.5 no
P2 C22 H22B . . 109.5 no
H22A C22 H22B . . 109.5 no
P2 C22 H22C . . 109.5 no
H22A C22 H22C . . 109.5 no
H22B C22 H22C . . 109.5 no
P3 C31 H31A . . 109.5 no
P3 C31 H31B . . 109.5 no
H31A C31 H31B . . 109.5 no
P3 C31 H31C . . 109.5 no
H31A C31 H31C . . 109.5 no
H31B C31 H31C . . 109.5 no
P3 C32 H32A . . 109.5 no
P3 C32 H32B . . 109.5 no
H32A C32 H32B . . 109.5 no
P3 C32 H32C . . 109.5 no
H32A C32 H32C . . 109.5 no
H32B C32 H32C . . 109.5 no
P4 C41 H41A . . 109.5 no
P4 C41 H41B . . 109.5 no
H41A C41 H41B . . 109.5 no
P4 C41 H41C . . 109.5 no
H41A C41 H41C . . 109.5 no
H41B C41 H41C . . 109.5 no
P4 C42 H42A . . 109.5 no
P4 C42 H42B . . 109.5 no
H42A C42 H42B . . 109.5 no
P4 C42 H42C . . 109.5 no
H42A C42 H42C . . 109.5 no
H42B C42 H42C . . 109.5 no
F1 C1 F2 . . 107.7(3) no
F1 C1 F3 . . 107.1(2) no
F2 C1 F3 . . 107.6(3) no
F1 C1 S5 . . 111.4(2) no
F2 C1 S5 . . 111.2(2) no
F3 C1 S5 . . 111.6(2) no
O1 S5 O2 . . 115.00(16) no
O1 S5 O3 . . 115.71(15) no
O2 S5 O3 . . 114.47(15) no
O1 S5 C1 . . 103.30(14) no
O2 S5 C1 . . 103.04(15) no
O3 S5 C1 . . 102.80(14) no
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
Au1 S1 . 2.3099(7) y
Au1 S2 . 3.3939(8) y
Au1 S3 . 2.3044(7) y
Au1 S4 . 3.2472(8) y
S1 P1 . 2.0086(10) no
S2 P2 . 1.9486(10) no
S3 P3 . 2.0110(10) no
S4 P4 . 1.9483(12) no
P1 P2 . 2.2285(10) no
P1 C11 . 1.793(3) no
P1 C12 . 1.786(3) no
P2 C21 . 1.792(3) no
P2 C22 . 1.799(3) no
P3 P4 . 2.2135(11) no
P3 C31 . 1.787(3) no
P3 C32 . 1.793(3) no
P4 C41 . 1.791(3) no
P4 C42 . 1.802(3) no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no
C12 H12A . 0.9800 no
C12 H12B . 0.9800 no
C12 H12C . 0.9800 no
C21 H21A . 0.9800 no
C21 H21B . 0.9800 no
C21 H21C . 0.9800 no
C22 H22A . 0.9800 no
C22 H22B . 0.9800 no
C22 H22C . 0.9800 no
C31 H31A . 0.9800 no
C31 H31B . 0.9800 no
C31 H31C . 0.9800 no
C32 H32A . 0.9800 no
C32 H32B . 0.9800 no
C32 H32C . 0.9800 no
C41 H41A . 0.9800 no
C41 H41B . 0.9800 no
C41 H41C . 0.9800 no
C42 H42A . 0.9800 no
C42 H42B . 0.9800 no
C42 H42C . 0.9800 no
F1 C1 . 1.338(3) no
F2 C1 . 1.329(4) no
F3 C1 . 1.331(4) no
C1 S5 . 1.823(3) no
S5 O1 . 1.429(2) no
S5 O2 . 1.443(2) no
S5 O3 . 1.443(2) no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S3 Au1 S1 P1 . . . . -134.62(7) no
S4 Au1 S1 P1 . . . . 78.61(4) no
S2 Au1 S1 P1 . . . . -10.05(4) no
S3 Au1 S2 P2 . . . . 136.79(3) no
S1 Au1 S2 P2 . . . . -28.00(4) no
S4 Au1 S2 P2 . . . . -127.67(3) no
S1 Au1 S3 P3 . . . . -163.26(7) no
S4 Au1 S3 P3 . . . . -16.12(4) no
S2 Au1 S3 P3 . . . . 72.08(4) no
S3 Au1 S4 P4 . . . . -18.69(4) no
S1 Au1 S4 P4 . . . . 151.24(3) no
S2 Au1 S4 P4 . . . . -113.48(3) no
Au1 S1 P1 C12 . . . . -74.47(11) no
Au1 S1 P1 C11 . . . . 163.53(10) no
Au1 S1 P1 P2 . . . . 43.62(5) no
Au1 S2 P2 C21 . . . . -64.82(11) no
Au1 S2 P2 C22 . . . . 170.20(11) no
Au1 S2 P2 P1 . . . . 51.93(4) no
C12 P1 P2 C21 . . . . 164.56(14) no
C11 P1 P2 C21 . . . . -77.71(15) no
S1 P1 P2 C21 . . . . 42.23(11) no
C12 P1 P2 C22 . . . . -83.14(15) no
C11 P1 P2 C22 . . . . 34.60(15) no
S1 P1 P2 C22 . . . . 154.53(11) no
C12 P1 P2 S2 . . . . 40.61(11) no
C11 P1 P2 S2 . . . . 158.35(11) no
S1 P1 P2 S2 . . . . -81.71(5) no
Au1 S3 P3 C31 . . . . -69.84(12) no
Au1 S3 P3 C32 . . . . 168.48(12) no
Au1 S3 P3 P4 . . . . 46.85(5) no
Au1 S4 P4 C41 . . . . -72.22(12) no
Au1 S4 P4 C42 . . . . 161.49(12) no
Au1 S4 P4 P3 . . . . 43.95(4) no
C31 P3 P4 C41 . . . . 174.52(15) no
C32 P3 P4 C41 . . . . -69.19(15) no
S3 P3 P4 C41 . . . . 51.70(12) no
C31 P3 P4 C42 . . . . -73.35(15) no
C32 P3 P4 C42 . . . . 42.94(15) no
S3 P3 P4 C42 . . . . 163.82(11) no
C31 P3 P4 S4 . . . . 50.59(11) no
C32 P3 P4 S4 . . . . 166.88(11) no
S3 P3 P4 S4 . . . . -72.24(6) no
F2 C1 S5 O1 . . . . -177.2(2) no
F3 C1 S5 O1 . . . . -57.0(2) no
F1 C1 S5 O1 . . . . 62.7(2) no
F2 C1 S5 O3 . . . . -56.5(3) no
F3 C1 S5 O3 . . . . 63.7(2) no
F1 C1 S5 O3 . . . . -176.6(2) no
F2 C1 S5 O2 . . . . 62.7(3) no
F3 C1 S5 O2 . . . . -177.1(2) no
F1 C1 S5 O2 . . . . -57.4(2) no
