#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062346.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_4062346
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            'C31 H26 Au O2 P S'
_chemical_formula_weight         690.52
_chemical_name_common            (Ph3PAu)CHPh(SO2Ph)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.2114(10)
_cell_angle_beta                 99.8102(9)
_cell_angle_gamma                111.5949(9)
_cell_formula_units_Z            2
_cell_length_a                   9.3962(2)
_cell_length_b                   11.7909(2)
_cell_length_c                   13.6671(3)
_cell_measurement_temperature    143(2)
_cell_volume                     1315.34(5)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.743
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.59333(4) 0.37309(3) 0.22402(3) 0.03124(13) Uani 1 1 d . . .
S1 S 0.3275(3) 0.4370(2) 0.12878(17) 0.0312(5) Uani 1 1 d . . .
O1 O 0.2574(8) 0.3918(7) 0.2084(6) 0.0430(16) Uani 1 1 d . . .
O2 O 0.2891(9) 0.3419(7) 0.0291(5) 0.0492(19) Uani 1 1 d . . .
P1 P 0.6416(3) 0.2203(2) 0.28186(16) 0.0270(5) Uani 1 1 d . . .
C1 C 0.5354(11) 0.5134(9) 0.1777(7) 0.033(2) Uani 1 1 d . . .
H1A H 0.5810 0.5288 0.1185 0.039 Uiso 1 1 calc R . .
C11 C 0.6021(10) 0.6397(8) 0.2643(6) 0.0293(19) Uani 1 1 d . . .
C12 C 0.5666(12) 0.6526(10) 0.3599(7) 0.039(2) Uani 1 1 d . . .
H12A H 0.4939 0.5794 0.3716 0.047 Uiso 1 1 calc R . .
C13 C 0.6353(13) 0.7694(11) 0.4376(8) 0.047(3) Uani 1 1 d . . .
H13A H 0.6086 0.7770 0.5020 0.056 Uiso 1 1 calc R . .
C14 C 0.7443(12) 0.8771(10) 0.4220(8) 0.042(2) Uani 1 1 d . . .
H14A H 0.7930 0.9574 0.4764 0.051 Uiso 1 1 calc R . .
C15 C 0.7815(11) 0.8678(9) 0.3288(8) 0.038(2) Uani 1 1 d . . .
H15A H 0.8553 0.9415 0.3184 0.045 Uiso 1 1 calc R . .
C16 C 0.7107(11) 0.7498(9) 0.2493(7) 0.035(2) Uani 1 1 d . . .
H16A H 0.7358 0.7434 0.1844 0.042 Uiso 1 1 calc R . .
C21 C 0.2574(10) 0.5524(8) 0.1069(6) 0.0284(18) Uani 1 1 d . . .
C22 C 0.1259(11) 0.5542(9) 0.1406(7) 0.034(2) Uani 1 1 d . . .
H22A H 0.0813 0.5002 0.1797 0.041 Uiso 1 1 calc R . .
C23 C 0.0613(12) 0.6360(10) 0.1160(7) 0.038(2) Uani 1 1 d . . .
H23A H -0.0293 0.6371 0.1374 0.045 Uiso 1 1 calc R . .
C24 C 0.1281(12) 0.7156(9) 0.0608(7) 0.038(2) Uani 1 1 d . . .
H24A H 0.0845 0.7727 0.0454 0.046 Uiso 1 1 calc R . .
C25 C 0.2583(11) 0.7129(9) 0.0276(7) 0.036(2) Uani 1 1 d . . .
H25A H 0.3029 0.7673 -0.0113 0.043 Uiso 1 1 calc R . .
C26 C 0.3237(11) 0.6312(9) 0.0506(7) 0.033(2) Uani 1 1 d . . .
H26A H 0.4132 0.6293 0.0279 0.040 Uiso 1 1 calc R . .
C31 C 0.7168(10) 0.1286(8) 0.1974(6) 0.0273(18) Uani 1 1 d . . .
C32 C 0.8720(10) 0.1874(9) 0.1889(7) 0.0313(19) Uani 1 1 d . . .
H32A H 0.9392 0.2741 0.2301 0.038 Uiso 1 1 calc R . .
C33 C 0.9274(11) 0.1196(10) 0.1208(7) 0.037(2) Uani 1 1 d . . .
H33A H 1.0333 0.1594 0.1165 0.044 Uiso 1 1 calc R . .
C34 C 0.8301(11) -0.0050(10) 0.0591(7) 0.035(2) Uani 1 1 d . . .
H34A H 0.8692 -0.0510 0.0125 0.042 Uiso 1 1 calc R . .
C35 C 0.6785(12) -0.0626(9) 0.0644(7) 0.039(2) Uani 1 1 d . . .
H35A H 0.6117 -0.1485 0.0209 0.047 Uiso 1 1 calc R . .
C36 C 0.6197(11) 0.0033(9) 0.1334(7) 0.033(2) Uani 1 1 d . . .
H36A H 0.5133 -0.0377 0.1363 0.040 Uiso 1 1 calc R . .
C41 C 0.4639(10) 0.1021(9) 0.2953(6) 0.0294(19) Uani 1 1 d . . .
C42 C 0.4733(11) 0.0122(9) 0.3441(7) 0.036(2) Uani 1 1 d . . .
H42A H 0.5742 0.0138 0.3715 0.043 Uiso 1 1 calc R . .
C43 C 0.3370(12) -0.0790(10) 0.3528(8) 0.038(2) Uani 1 1 d . . .
H43A H 0.3448 -0.1406 0.3851 0.046 Uiso 1 1 calc R . .
C44 C 0.1880(11) -0.0815(10) 0.3147(7) 0.039(2) Uani 1 1 d . . .
H44A H 0.0945 -0.1436 0.3215 0.047 Uiso 1 1 calc R . .
C45 C 0.1789(12) 0.0080(11) 0.2667(8) 0.045(2) Uani 1 1 d . . .
H45A H 0.0779 0.0069 0.2404 0.054 Uiso 1 1 calc R . .
C46 C 0.3153(11) 0.1000(10) 0.2562(7) 0.037(2) Uani 1 1 d . . .
H46A H 0.3071 0.1606 0.2227 0.044 Uiso 1 1 calc R . .
C51 C 0.7820(10) 0.2865(8) 0.4116(6) 0.0279(18) Uani 1 1 d . . .
C52 C 0.8985(10) 0.2473(9) 0.4418(7) 0.0310(19) Uani 1 1 d . . .
H52A H 0.9105 0.1826 0.3926 0.037 Uiso 1 1 calc R . .
C53 C 0.9985(11) 0.3008(10) 0.5429(7) 0.036(2) Uani 1 1 d . . .
H53A H 1.0785 0.2728 0.5629 0.043 Uiso 1 1 calc R . .
C54 C 0.9815(11) 0.3960(10) 0.6155(7) 0.038(2) Uani 1 1 d . . .
H54A H 1.0503 0.4335 0.6849 0.045 Uiso 1 1 calc R . .
C55 C 0.8649(11) 0.4352(10) 0.5859(7) 0.037(2) Uani 1 1 d . . .
H55A H 0.8525 0.4993 0.6356 0.044 Uiso 1 1 calc R . .
C56 C 0.7652(11) 0.3827(9) 0.4849(7) 0.033(2) Uani 1 1 d . . .
H56A H 0.6858 0.4113 0.4651 0.039 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
Au1 C1 2.112(9) . ?
Au1 P1 2.281(2) . ?
S1 O2 1.443(7) . ?
S1 O1 1.467(7) . ?
S1 C1 1.749(9) . ?
S1 C21 1.775(9) . ?
P1 C31 1.809(8) . ?
P1 C41 1.810(9) . ?
P1 C51 1.818(8) . ?
C1 C11 1.505(12) . ?
C1 H1A 1.0000 . ?
C11 C12 1.391(13) . ?
C11 C16 1.409(14) . ?
C12 C13 1.373(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(13) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.381(13) . ?
C21 C22 1.396(13) . ?
C22 C23 1.385(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(13) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.387(12) . ?
C31 C32 1.404(12) . ?
C32 C33 1.381(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.374(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.357(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(12) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.396(13) . ?
C41 C46 1.396(12) . ?
C42 C43 1.381(14) . ?
C42 H42A 0.9500 . ?
C43 C44 1.395(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(15) . ?
C44 H44A 0.9500 . ?
C45 C46 1.397(14) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.375(12) . ?
C51 C56 1.407(12) . ?
C52 C53 1.384(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(14) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(12) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
