#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178519 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062343.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_4062343
loop_
_publ_author_name
'H. Schmidbaur'
'B. Djordjevic'
'K. A. Porter'
'A. Schier'
'S. Nogai'
_publ_section_title
;
Dinuclear Gold(I) "A-Frame" Complexes from Geminal Diauration of
2,4-Diketones, Methylene-Disulfones and Cyanomethylsulfones
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C50 H41 Au2 Cl3 O4 P2 S2'
_chemical_formula_weight         1332.17
_chemical_name_common            (Ph3PAu)2C(SO2Ph)2
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9539(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.40530(10)
_cell_length_b                   17.54550(10)
_cell_length_c                   26.4409(3)
_cell_measurement_temperature    143(2)
_cell_volume                     4826.55(8)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.833
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062343
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
O1 O 0.0066(2) 0.65530(13) 0.06818(9) 0.0344(5) Uani 1 1 d . . .
C1 C 0.2009(3) 0.71078(15) 0.11635(10) 0.0202(5) Uani 1 1 d . . .
Cl1 Cl 0.25987(12) 1.04020(8) 0.03702(5) 0.0680(3) Uani 1 1 d . . .
S1 S 0.08863(7) 0.72207(4) 0.06723(3) 0.02382(14) Uani 1 1 d . . .
Au1 Au 0.109884(11) 0.671342(6) 0.181833(4) 0.02265(4) Uani 1 1 d . . .
P1 P 0.00186(8) 0.61583(4) 0.24564(3) 0.02259(14) Uani 1 1 d . . .
Au2 Au 0.295541(11) 0.604441(6) 0.113932(4) 0.02197(4) Uani 1 1 d . . .
S2 S 0.31038(7) 0.78404(4) 0.12604(3) 0.02281(14) Uani 1 1 d . . .
O2 O 0.1491(2) 0.74056(13) 0.01976(8) 0.0317(5) Uani 1 1 d . . .
Cl2 Cl 0.35942(13) 1.09187(8) 0.13351(5) 0.0699(3) Uani 1 1 d . . .
P2 P 0.38685(8) 0.48761(4) 0.12140(3) 0.02357(15) Uani 1 1 d . . .
O3 O 0.3729(2) 0.77001(13) 0.17428(8) 0.0333(5) Uani 1 1 d . . .
Cl3 Cl 0.51719(11) 0.99979(7) 0.07024(4) 0.0543(2) Uani 1 1 d . . .
O4 O 0.2514(2) 0.85823(12) 0.11879(8) 0.0297(5) Uani 1 1 d . . .
C11 C -0.1614(3) 0.65173(17) 0.24881(10) 0.0236(6) Uani 1 1 d . . .
C12 C -0.2679(4) 0.6058(2) 0.24212(17) 0.0445(9) Uani 1 1 d . . .
H12A H -0.2576 0.5523 0.2383 0.053 Uiso 1 1 calc R . .
C13 C -0.3906(4) 0.6377(2) 0.24097(19) 0.0531(11) Uani 1 1 d . . .
H13A H -0.4633 0.6058 0.2358 0.064 Uiso 1 1 calc R . .
C14 C -0.4080(3) 0.7146(2) 0.24723(13) 0.0364(7) Uani 1 1 d . . .
H14A H -0.4921 0.7355 0.2476 0.044 Uiso 1 1 calc R . .
C15 C -0.3030(4) 0.7607(2) 0.25291(14) 0.0398(8) Uani 1 1 d . . .
H15A H -0.3142 0.8142 0.2564 0.048 Uiso 1 1 calc R . .
C16 C -0.1794(3) 0.73003(19) 0.25364(15) 0.0384(8) Uani 1 1 d . . .
H16A H -0.1070 0.7627 0.2574 0.046 Uiso 1 1 calc R . .
C21 C -0.0196(3) 0.51389(17) 0.23622(11) 0.0259(6) Uani 1 1 d . . .
C22 C -0.0386(3) 0.46326(18) 0.27586(12) 0.0311(7) Uani 1 1 d . . .
H22A H -0.0287 0.4802 0.3098 0.037 Uiso 1 1 calc R . .
C23 C -0.0719(4) 0.38785(19) 0.26588(15) 0.0377(8) Uani 1 1 d . . .
H23A H -0.0851 0.3534 0.2930 0.045 Uiso 1 1 calc R . .
C24 C -0.0858(4) 0.36332(19) 0.21663(15) 0.0399(8) Uani 1 1 d . . .
H24A H -0.1100 0.3120 0.2100 0.048 Uiso 1 1 calc R . .
C25 C -0.0647(4) 0.4127(2) 0.17659(15) 0.0431(8) Uani 1 1 d . . .
H25A H -0.0734 0.3953 0.1427 0.052 Uiso 1 1 calc R . .
C26 C -0.0310(4) 0.48762(19) 0.18657(13) 0.0364(7) Uani 1 1 d . . .
H26A H -0.0155 0.5215 0.1593 0.044 Uiso 1 1 calc R . .
C31 C 0.0755(3) 0.63074(17) 0.30763(11) 0.0259(6) Uani 1 1 d . . .
C32 C 0.0056(3) 0.62226(19) 0.35210(12) 0.0315(7) Uani 1 1 d . . .
H32A H -0.0819 0.6070 0.3504 0.038 Uiso 1 1 calc R . .
C33 C 0.0649(4) 0.6363(2) 0.39876(13) 0.0428(9) Uani 1 1 d . . .
H33A H 0.0171 0.6315 0.4289 0.051 Uiso 1 1 calc R . .
C34 C 0.1925(4) 0.6573(2) 0.40153(15) 0.0509(10) Uani 1 1 d . . .
H34A H 0.2325 0.6668 0.4335 0.061 Uiso 1 1 calc R . .
C35 C 0.2624(4) 0.6644(3) 0.35762(17) 0.0512(10) Uani 1 1 d . . .
H35A H 0.3506 0.6782 0.3596 0.061 Uiso 1 1 calc R . .
C36 C 0.2045(3) 0.6516(2) 0.31076(13) 0.0355(7) Uani 1 1 d . . .
H36A H 0.2529 0.6570 0.2808 0.043 Uiso 1 1 calc R . .
C41 C 0.5324(3) 0.46892(19) 0.08709(12) 0.0322(7) Uani 1 1 d . . .
C42 C 0.6347(4) 0.5199(2) 0.09224(14) 0.0408(8) Uani 1 1 d . . .
H42A H 0.6257 0.5648 0.1119 0.049 Uiso 1 1 calc R . .
C43 C 0.7505(4) 0.5044(3) 0.06824(18) 0.0603(12) Uani 1 1 d . . .
H43A H 0.8210 0.5385 0.0719 0.072 Uiso 1 1 calc R . .
C44 C 0.7619(5) 0.4393(3) 0.03921(19) 0.0692(16) Uani 1 1 d . . .
H44A H 0.8410 0.4286 0.0233 0.083 Uiso 1 1 calc R . .
C45 C 0.6613(6) 0.3903(3) 0.0332(2) 0.0685(15) Uani 1 1 d . . .
H45A H 0.6697 0.3464 0.0124 0.082 Uiso 1 1 calc R . .
C46 C 0.5468(5) 0.4043(2) 0.05733(16) 0.0506(10) Uani 1 1 d . . .
H46A H 0.4774 0.3695 0.0535 0.061 Uiso 1 1 calc R . .
C51 C 0.2737(3) 0.41425(18) 0.10199(11) 0.0276(6) Uani 1 1 d . . .
C52 C 0.1906(4) 0.4309(2) 0.06192(14) 0.0440(9) Uani 1 1 d . . .
H52A H 0.1924 0.4798 0.0466 0.053 Uiso 1 1 calc R . .
C53 C 0.1050(4) 0.3762(3) 0.04431(15) 0.0505(10) Uani 1 1 d . . .
H53A H 0.0505 0.3871 0.0160 0.061 Uiso 1 1 calc R . .
C54 C 0.0986(4) 0.3063(2) 0.06751(14) 0.0434(9) Uani 1 1 d . . .
H54A H 0.0386 0.2693 0.0557 0.052 Uiso 1 1 calc R . .
C55 C 0.1788(4) 0.2901(2) 0.10764(16) 0.0478(9) Uani 1 1 d . . .
H55A H 0.1732 0.2421 0.1241 0.057 Uiso 1 1 calc R . .
C56 C 0.2688(4) 0.3436(2) 0.12457(14) 0.0385(8) Uani 1 1 d . . .
H56A H 0.3264 0.3314 0.1516 0.046 Uiso 1 1 calc R . .
C61 C 0.4274(3) 0.46599(16) 0.18691(11) 0.0246(6) Uani 1 1 d . . .
C62 C 0.5385(3) 0.42741(17) 0.20163(12) 0.0289(6) Uani 1 1 d . . .
H62A H 0.5983 0.4121 0.1769 0.035 Uiso 1 1 calc R . .
C63 C 0.5626(3) 0.41109(19) 0.25246(13) 0.0339(7) Uani 1 1 d . . .
H63A H 0.6388 0.3848 0.2623 0.041 Uiso 1 1 calc R . .
C64 C 0.4757(3) 0.43322(18) 0.28850(12) 0.0323(7) Uani 1 1 d . . .
H64A H 0.4917 0.4216 0.3231 0.039 Uiso 1 1 calc R . .
C65 C 0.3653(4) 0.47231(19) 0.27439(12) 0.0340(7) Uani 1 1 d . . .
H65A H 0.3066 0.4882 0.2994 0.041 Uiso 1 1 calc R . .
C66 C 0.3400(3) 0.48846(17) 0.22385(11) 0.0282(6) Uani 1 1 d . . .
H66A H 0.2636 0.5147 0.2143 0.034 Uiso 1 1 calc R . .
C71 C -0.0109(3) 0.80197(18) 0.08148(11) 0.0276(6) Uani 1 1 d . . .
C72 C -0.1051(3) 0.7952(2) 0.11761(12) 0.0352(7) Uani 1 1 d . . .
H72A H -0.1171 0.7484 0.1349 0.042 Uiso 1 1 calc R . .
C73 C -0.1818(4) 0.8579(3) 0.12830(14) 0.0465(9) Uani 1 1 d . . .
H73A H -0.2472 0.8537 0.1528 0.056 Uiso 1 1 calc R . .
C74 C -0.1632(4) 0.9265(2) 0.10333(14) 0.0439(9) Uani 1 1 d . . .
H74A H -0.2150 0.9694 0.1111 0.053 Uiso 1 1 calc R . .
C75 C -0.0702(4) 0.9323(2) 0.06752(14) 0.0440(9) Uani 1 1 d . . .
H75A H -0.0582 0.9793 0.0504 0.053 Uiso 1 1 calc R . .
C76 C 0.0074(3) 0.8700(2) 0.05597(12) 0.0342(7) Uani 1 1 d . . .
H76A H 0.0716 0.8742 0.0310 0.041 Uiso 1 1 calc R . .
C81 C 0.4314(3) 0.77615(18) 0.07942(12) 0.0299(6) Uani 1 1 d . . .
C82 C 0.4158(4) 0.8138(2) 0.03354(14) 0.0404(8) Uani 1 1 d . . .
H82A H 0.3420 0.8445 0.0272 0.048 Uiso 1 1 calc R . .
C83 C 0.5094(5) 0.8062(3) -0.00293(17) 0.0546(11) Uani 1 1 d . . .
H83A H 0.4999 0.8314 -0.0346 0.066 Uiso 1 1 calc R . .
C84 C 0.6163(5) 0.7619(3) 0.00694(19) 0.0624(14) Uani 1 1 d . . .
H84A H 0.6802 0.7568 -0.0181 0.075 Uiso 1 1 calc R . .
C85 C 0.6322(4) 0.7247(2) 0.0527(2) 0.0562(12) Uani 1 1 d . . .
H85A H 0.7063 0.6943 0.0589 0.067 Uiso 1 1 calc R . .
C86 C 0.5391(4) 0.7320(2) 0.08954(16) 0.0425(8) Uani 1 1 d . . .
H86A H 0.5493 0.7070 0.1212 0.051 Uiso 1 1 calc R . .
C99 C 0.3596(4) 1.0184(2) 0.08897(15) 0.0462(9) Uani 1 1 d . . .
H99A H 0.3255 0.9714 0.1054 0.055 Uiso 1 1 calc R . .
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
O1 S1 1.450(2) . ?
C1 S2 1.734(3) . ?
C1 S1 1.744(3) . ?
C1 Au1 2.104(3) . ?
C1 Au2 2.111(3) . ?
Cl1 C99 1.750(4) . ?
S1 O2 1.450(2) . ?
S1 C71 1.787(3) . ?
Au1 P1 2.2630(7) . ?
Au1 Au2 2.90664(15) . ?
P1 C11 1.815(3) . ?
P1 C31 1.817(3) . ?
P1 C21 1.819(3) . ?
Au2 P2 2.2666(7) . ?
S2 O3 1.444(2) . ?
S2 O4 1.451(2) . ?
S2 C81 1.782(3) . ?
Cl2 C99 1.746(5) . ?
P2 C41 1.808(3) . ?
P2 C51 1.812(3) . ?
P2 C61 1.816(3) . ?
Cl3 C99 1.751(4) . ?
C11 C12 1.379(5) . ?
C11 C16 1.393(4) . ?
C12 C13 1.395(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.371(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.392(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.393(5) . ?
C31 C32 1.401(4) . ?
C32 C33 1.392(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.389(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.398(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.362(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.377(5) . ?
C51 C52 1.388(5) . ?
C52 C53 1.384(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.373(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.369(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.393(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C66 1.402(4) . ?
C62 C63 1.393(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.381(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.387(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.385(5) . ?
C71 C76 1.386(5) . ?
C72 C73 1.390(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.389(6) . ?
C73 H73A 0.9500 . ?
C74 C75 1.369(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.396(5) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C86 1.386(5) . ?
C81 C82 1.389(5) . ?
C82 C83 1.389(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.379(7) . ?
C83 H83A 0.9500 . ?
C84 C85 1.382(7) . ?
C84 H84A 0.9500 . ?
C85 C86 1.391(6) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C99 H99A 1.0000 . ?
