#------------------------------------------------------------------------------
#$Date: 2017-02-15 12:40:26 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062336.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_4062336
loop_
_publ_author_name
'Porter, Keith A.'
'Schier, Annette'
'Schmidbaur, Hubert'
_publ_section_title
;
 Auration of Thiophene and Furan: Structures of the 2-Mono- and
 2,2-Diaurated Products
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4922
_journal_page_last               4927
_journal_paper_doi               10.1021/om030575f
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C22 H18 As Au O'
_chemical_formula_weight         570.25
_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                91.870(1)
_cell_angle_beta                 93.605(1)
_cell_angle_gamma                102.582(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3555(1)
_cell_length_b                   11.3778(2)
_cell_length_c                   11.6508(2)
_cell_measurement_temperature    143(2)
_cell_volume                     948.67(3)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.996
_cod_database_code               4062336
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 0.402373(15) 0.477286(10) 0.235232(9) 0.02510(5) Uani 1 1 d . . .
As1 As 0.16192(4) 0.30675(3) 0.27003(3) 0.02397(8) Uani 1 1 d . . .
O1 O 0.6276(3) 0.7221(2) 0.2848(2) 0.0305(5) Uani 1 1 d . . .
C1 C 0.5989(4) 0.6258(3) 0.2046(3) 0.0261(6) Uani 1 1 d . . .
C2 C 0.7139(5) 0.6568(3) 0.1193(3) 0.0362(8) Uani 1 1 d . . .
H2A H 0.7230 0.6079 0.0532 0.043 Uiso 1 1 calc R . .
C3 C 0.8191(5) 0.7764(3) 0.1466(4) 0.0406(9) Uani 1 1 d . . .
H3A H 0.9109 0.8222 0.1023 0.049 Uiso 1 1 calc R . .
C4 C 0.7635(5) 0.8115(3) 0.2466(3) 0.0357(8) Uani 1 1 d . . .
H4A H 0.8115 0.8877 0.2857 0.043 Uiso 1 1 calc R . .
C111 C 0.2497(4) 0.1615(3) 0.2998(3) 0.0257(6) Uani 1 1 d . . .
C112 C 0.1796(5) 0.0847(3) 0.3846(3) 0.0388(8) Uani 1 1 d . . .
H11A H 0.0842 0.1019 0.4294 0.047 Uiso 1 1 calc R . .
C113 C 0.2494(6) -0.0168(4) 0.4034(4) 0.0438(9) Uani 1 1 d . . .
H11B H 0.2006 -0.0698 0.4609 0.053 Uiso 1 1 calc R . .
C114 C 0.3897(5) -0.0421(3) 0.3393(3) 0.0358(8) Uani 1 1 d . . .
H11C H 0.4374 -0.1118 0.3532 0.043 Uiso 1 1 calc R . .
C115 C 0.4596(5) 0.0339(3) 0.2558(3) 0.0335(7) Uani 1 1 d . . .
H11D H 0.5558 0.0165 0.2118 0.040 Uiso 1 1 calc R . .
C116 C 0.3901(4) 0.1364(3) 0.2353(3) 0.0293(6) Uani 1 1 d . . .
H11E H 0.4386 0.1888 0.1774 0.035 Uiso 1 1 calc R . .
C121 C 0.0148(4) 0.3235(3) 0.3991(3) 0.0249(6) Uani 1 1 d . . .
C122 C 0.1087(5) 0.3617(3) 0.5059(3) 0.0285(6) Uani 1 1 d . . .
H12A H 0.2413 0.3823 0.5135 0.034 Uiso 1 1 calc R . .
C123 C 0.0070(5) 0.3694(3) 0.6015(3) 0.0333(7) Uani 1 1 d . . .
H12B H 0.0701 0.3937 0.6750 0.040 Uiso 1 1 calc R . .
C124 C -0.1863(5) 0.3415(3) 0.5895(3) 0.0349(7) Uani 1 1 d . . .
H12C H -0.2554 0.3463 0.6551 0.042 Uiso 1 1 calc R . .
C125 C -0.2798(5) 0.3066(3) 0.4830(3) 0.0357(7) Uani 1 1 d . . .
H12D H -0.4124 0.2895 0.4753 0.043 Uiso 1 1 calc R . .
C126 C -0.1787(4) 0.2966(3) 0.3867(3) 0.0304(7) Uani 1 1 d . . .
H12E H -0.2422 0.2716 0.3135 0.036 Uiso 1 1 calc R . .
C131 C -0.0261(4) 0.2602(3) 0.1434(3) 0.0281(6) Uani 1 1 d . . .
C132 C -0.0980(4) 0.1411(3) 0.1077(3) 0.0301(7) Uani 1 1 d . . .
H13A H -0.0518 0.0785 0.1433 0.036 Uiso 1 1 calc R . .
C133 C -0.2392(5) 0.1136(3) 0.0188(3) 0.0352(7) Uani 1 1 d . . .
H13B H -0.2883 0.0321 -0.0070 0.042 Uiso 1 1 calc R . .
C134 C -0.3072(5) 0.2051(4) -0.0318(3) 0.0407(8) Uani 1 1 d . . .
H13C H -0.4035 0.1861 -0.0921 0.049 Uiso 1 1 calc R . .
C135 C -0.2370(6) 0.3224(4) 0.0044(3) 0.0445(9) Uani 1 1 d . . .
H13D H -0.2864 0.3844 -0.0300 0.053 Uiso 1 1 calc R . .
C136 C -0.0935(5) 0.3521(3) 0.0914(3) 0.0373(8) Uani 1 1 d . . .
H13E H -0.0424 0.4340 0.1148 0.045 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 2.028(3) . ?
Au1 As1 2.3882(3) . ?
As1 C131 1.934(3) . ?
As1 C121 1.935(3) . ?
As1 C111 1.935(3) . ?
O1 C4 1.369(4) . ?
O1 C1 1.388(4) . ?
C1 C2 1.351(5) . ?
C2 C3 1.426(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.337(6) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C111 C116 1.388(4) . ?
C111 C112 1.389(4) . ?
C112 C113 1.381(5) . ?
C112 H11A 0.9500 . ?
C113 C114 1.385(5) . ?
C113 H11B 0.9500 . ?
C114 C115 1.372(5) . ?
C114 H11C 0.9500 . ?
C115 C116 1.393(5) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.387(4) . ?
C121 C122 1.394(4) . ?
C122 C123 1.391(5) . ?
C122 H12A 0.9500 . ?
C123 C124 1.385(5) . ?
C123 H12B 0.9500 . ?
C124 C125 1.382(5) . ?
C124 H12C 0.9500 . ?
C125 C126 1.399(5) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C132 1.383(5) . ?
C131 C136 1.392(5) . ?
C132 C133 1.397(5) . ?
C132 H13A 0.9500 . ?
C133 C134 1.382(5) . ?
C133 H13B 0.9500 . ?
C134 C135 1.365(6) . ?
C134 H13C 0.9500 . ?
C135 C136 1.394(5) . ?
C135 H13D 0.9500 . ?
C136 H13E 0.9500 . ?
