#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179209 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314033
loop_
_publ_author_name
'Angelo Maspero'
'Ibrahim Kani'
'Ahmed A. Mohamed'
'Mohammad A. Omary'
'Richard J. Staples'
'John P. Fackler'
_publ_contact_author_address
; Department of Chemistry
    Texas A&M University
College Station, TX 77843
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_name        'John P. Fackler'
_publ_section_title
;
 Syntheses and Structures of Dinuclear Gold(I) Dithiophosphonate Complexes
 and the Reaction of the Dithiophosphonate Complexes with Phosphines:
 Diverse Coordination Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5311
_journal_page_last               5319
_journal_paper_doi               10.1021/ic034114y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C52 H60 Au2 O4 P4 S4'
_chemical_formula_weight         1395.05
_chemical_name_systematic
; 
 ? 
;
_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                 97.684(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2048(3)
_cell_length_b                   8.60760(10)
_cell_length_c                   23.9576(4)
_cell_measurement_reflns_used    183
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.15
_cell_volume                     2698.61(8)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17420
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.746
_exptl_absorpt_correction_T_max  0.5305
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+3.8926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5358
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034114ysi20030604_012934_5.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314033
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.180472(15) 0.85272(2) 0.097679(8) 0.04057(8) Uani 1 1 d . . .
S1 S 0.35607(11) 0.87372(18) 0.10308(7) 0.0540(3) Uani 1 1 d . . .
S2 S 0.27833(14) 1.1725(2) 0.17853(8) 0.0697(5) Uani 1 1 d . . .
P1 P 0.01029(9) 0.81550(13) 0.08888(5) 0.0303(2) Uani 1 1 d . . .
P2 P 0.37166(11) 1.10188(19) 0.12785(6) 0.0472(3) Uani 1 1 d . . .
O1 O 0.4908(3) 1.1186(5) 0.15084(18) 0.0572(10) Uani 1 1 d . . .
O2 O 0.3760(4) 1.5048(7) -0.0729(2) 0.0815(15) Uani 1 1 d . . .
C1 C -0.0371(4) 0.7018(5) 0.02674(19) 0.0355(10) Uani 1 1 d . . .
H1A H -0.1094 0.6772 0.0274 0.043 Uiso 1 1 calc R . .
H1B H -0.0317 0.7632 -0.0072 0.043 Uiso 1 1 calc R . .
C2 C 0.0230(4) 0.5518(5) 0.02445(19) 0.0371(10) Uani 1 1 d . . .
H2A H 0.0230 0.4965 0.0593 0.045 Uiso 1 1 d R . .
H2B H 0.0925 0.5758 0.0201 0.045 Uiso 1 1 d R . .
C3 C 0.5378(6) 1.0277(10) 0.1993(3) 0.074(2) Uani 1 1 d . . .
H3A H 0.4918 0.9434 0.2085 0.088 Uiso 1 1 calc R . .
C4 C 0.5677(9) 1.1285(14) 0.2486(4) 0.119(4) Uani 1 1 d . . .
H4A H 0.5186 1.2134 0.2500 0.142 Uiso 1 1 calc R . .
H4B H 0.5723 1.0690 0.2837 0.142 Uiso 1 1 calc R . .
C5 C 0.6694(10) 1.1889(14) 0.2392(7) 0.145(6) Uani 1 1 d . . .
H5A H 0.6620 1.2854 0.2173 0.174 Uiso 1 1 calc R . .
H5B H 0.7117 1.2097 0.2752 0.174 Uiso 1 1 calc R . .
C6 C 0.7137(8) 1.073(2) 0.2095(5) 0.161(7) Uani 1 1 d . . .
H6A H 0.7658 1.0179 0.2350 0.193 Uiso 1 1 calc R . .
H6B H 0.7470 1.1205 0.1795 0.193 Uiso 1 1 calc R . .
C7 C 0.6359(7) 0.9642(12) 0.1851(4) 0.103(3) Uani 1 1 d . . .
H7A H 0.6487 0.8604 0.2014 0.124 Uiso 1 1 calc R . .
H7B H 0.6348 0.9576 0.1442 0.124 Uiso 1 1 calc R . .
C8 C 0.3686(4) 1.2193(7) 0.0655(2) 0.0461(12) Uani 1 1 d . . .
C9 C 0.3112(5) 1.3541(8) 0.0586(3) 0.0622(17) Uani 1 1 d . . .
H9A H 0.2686 1.3823 0.0853 0.075 Uiso 1 1 calc R . .
C10 C 0.3168(5) 1.4471(9) 0.0121(3) 0.0701(18) Uani 1 1 d . . .
H10A H 0.2797 1.5405 0.0081 0.084 Uiso 1 1 calc R . .
C11 C 0.3764(5) 1.4044(8) -0.0286(3) 0.0558(14) Uani 1 1 d . . .
C12 C 0.4331(5) 1.2728(8) -0.0220(3) 0.0644(17) Uani 1 1 d . . .
H12A H 0.4739 1.2436 -0.0496 0.077 Uiso 1 1 calc R . .
C13 C 0.4308(5) 1.1818(8) 0.0252(3) 0.0609(16) Uani 1 1 d . . .
H13A H 0.4722 1.0927 0.0302 0.073 Uiso 1 1 calc R . .
C14 C 0.4386(6) 1.4715(9) -0.1143(3) 0.074(2) Uani 1 1 d . . .
H14A H 0.4314 1.5530 -0.1426 0.110 Uiso 1 1 calc R . .
H14B H 0.4184 1.3729 -0.1320 0.110 Uiso 1 1 calc R . .
H14C H 0.5093 1.4656 -0.0971 0.110 Uiso 1 1 calc R . .
C15 C -0.0313(4) 0.7069(5) 0.14701(18) 0.0323(9) Uani 1 1 d . . .
C16 C 0.0397(4) 0.6355(6) 0.1863(2) 0.0466(12) Uani 1 1 d . . .
H16A H 0.1098 0.6446 0.1837 0.056 Uiso 1 1 calc R . .
C17 C 0.0063(5) 0.5491(7) 0.2301(2) 0.0544(14) Uani 1 1 d . . .
H17A H 0.0546 0.4993 0.2566 0.065 Uiso 1 1 calc R . .
C18 C -0.0942(5) 0.5366(7) 0.2349(2) 0.0497(13) Uani 1 1 d . . .
H18A H -0.1154 0.4792 0.2646 0.060 Uiso 1 1 calc R . .
C19 C -0.1652(5) 0.6079(7) 0.1961(2) 0.0515(13) Uani 1 1 d . . .
H19A H -0.2352 0.5980 0.1991 0.062 Uiso 1 1 calc R . .
C20 C -0.1343(4) 0.6944(7) 0.1525(2) 0.0449(12) Uani 1 1 d . . .
H20A H -0.1833 0.7448 0.1266 0.054 Uiso 1 1 calc R . .
C21 C -0.0633(4) 0.9933(5) 0.08460(18) 0.0347(10) Uani 1 1 d . . .
C22 C -0.1590(4) 1.0060(6) 0.0532(2) 0.0460(12) Uani 1 1 d . . .
H22A H -0.1864 0.9226 0.0308 0.055 Uiso 1 1 calc R . .
C23 C -0.2141(5) 1.1423(7) 0.0553(3) 0.0599(16) Uani 1 1 d . . .
H23A H -0.2787 1.1523 0.0338 0.072 Uiso 1 1 calc R . .
C24 C -0.1732(6) 1.2647(7) 0.0892(3) 0.0608(17) Uani 1 1 d . . .
H24A H -0.2114 1.3561 0.0912 0.073 Uiso 1 1 calc R . .
C25 C -0.0799(5) 1.2532(6) 0.1189(2) 0.0550(15) Uani 1 1 d . . .
H25A H -0.0529 1.3368 0.1414 0.066 Uiso 1 1 calc R . .
C26 C -0.0230(5) 1.1179(6) 0.1165(2) 0.0425(12) Uani 1 1 d . . .
H26A H 0.0430 1.1113 0.1367 0.051 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 175.71(5) . . ?
P2 S1 Au1 98.74(7) . . ?
C21 P1 C1 106.6(2) . . ?
C21 P1 C15 105.3(2) . . ?
C1 P1 C15 104.1(2) . . ?
C21 P1 Au1 114.00(16) . . ?
C1 P1 Au1 112.50(17) . . ?
C15 P1 Au1 113.62(16) . . ?
O1 P2 C8 98.4(2) . . ?
O1 P2 S2 115.7(2) . . ?
C8 P2 S2 113.4(2) . . ?
O1 P2 S1 103.95(19) . . ?
C8 P2 S1 107.9(2) . . ?
S2 P2 S1 115.66(10) . . ?
C3 O1 P2 121.0(4) . . ?
C11 O2 C14 118.6(6) . . ?
C2 C1 P1 111.2(3) . . ?
C1 C2 C2 111.5(5) . 3_565 ?
O1 C3 C7 107.7(6) . . ?
O1 C3 C4 111.1(7) . . ?
C7 C3 C4 104.6(7) . . ?
C5 C4 C3 103.6(8) . . ?
C6 C5 C4 106.0(9) . . ?
C5 C6 C7 110.0(9) . . ?
C6 C7 C3 105.1(9) . . ?
C9 C8 C13 118.5(6) . . ?
C9 C8 P2 121.5(5) . . ?
C13 C8 P2 119.8(5) . . ?
C10 C9 C8 119.7(6) . . ?
C9 C10 C11 120.8(6) . . ?
C12 C11 O2 124.3(6) . . ?
C12 C11 C10 119.8(6) . . ?
O2 C11 C10 115.9(6) . . ?
C11 C12 C13 119.9(6) . . ?
C12 C13 C8 121.3(6) . . ?
C16 C15 C20 119.1(5) . . ?
C16 C15 P1 120.2(4) . . ?
C20 C15 P1 120.8(4) . . ?
C15 C16 C17 119.5(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 C19 119.8(5) . . ?
C18 C19 C20 120.3(5) . . ?
C15 C20 C19 120.3(5) . . ?
C26 C21 C22 119.6(5) . . ?
C26 C21 P1 117.5(4) . . ?
C22 C21 P1 122.8(4) . . ?
C21 C22 C23 119.5(5) . . ?
C22 C23 C24 119.8(6) . . ?
C25 C24 C23 120.7(6) . . ?
C24 C25 C26 120.1(6) . . ?
C21 C26 C25 120.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2518(12) . ?
Au1 S1 2.3121(15) . ?
S1 P2 2.054(2) . ?
S2 P2 1.940(2) . ?
P1 C21 1.808(5) . ?
P1 C1 1.822(4) . ?
P1 C15 1.822(5) . ?
P2 O1 1.603(4) . ?
P2 C8 1.799(6) . ?
O1 C3 1.468(8) . ?
O2 C11 1.367(8) . ?
O2 C14 1.404(9) . ?
C1 C2 1.520(7) . ?
C2 C2 1.531(8) 3_565 ?
C3 C7 1.487(11) . ?
C3 C4 1.475(11) . ?
C4 C5 1.485(17) . ?
C5 C6 1.398(17) . ?
C6 C7 1.455(15) . ?
C8 C9 1.383(8) . ?
C8 C13 1.387(8) . ?
C9 C10 1.382(10) . ?
C10 C11 1.382(9) . ?
C11 C12 1.355(9) . ?
C12 C13 1.381(9) . ?
C15 C16 1.380(7) . ?
C15 C20 1.388(7) . ?
C16 C17 1.406(8) . ?
C17 C18 1.350(9) . ?
C18 C19 1.374(8) . ?
C19 C20 1.387(8) . ?
C21 C26 1.382(7) . ?
C21 C22 1.386(7) . ?
C22 C23 1.384(8) . ?
C23 C24 1.394(9) . ?
C24 C25 1.342(9) . ?
C25 C26 1.391(8) . ?
