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#$Date: 2017-02-15 12:40:26 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062335.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_4062335
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 Au O P'
_chemical_formula_weight         526.30
_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                91.282(1)
_cell_angle_beta                 93.823(1)
_cell_angle_gamma                103.301(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3914(1)
_cell_length_b                   11.2957(2)
_cell_length_c                   11.4679(2)
_cell_measurement_temperature    143(2)
_cell_volume                     929.01(3)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.881
_cod_database_code               4062335
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 0.385810(14) 0.469446(9) 0.237967(9) 0.02418(6) Uani 1 1 d . . .
P1 P 0.15720(12) 0.30239(8) 0.27094(7) 0.02292(17) Uani 1 1 d . . .
O1 O 0.6124(3) 0.7194(2) 0.2863(2) 0.0296(5) Uani 1 1 d . . .
C1 C 0.5828(5) 0.6206(3) 0.2057(3) 0.0244(7) Uani 1 1 d . . .
C2 C 0.6967(5) 0.6537(3) 0.1181(3) 0.0349(8) Uani 1 1 d . . .
H2A H 0.7044 0.6051 0.0508 0.042 Uiso 1 1 calc R . .
C3 C 0.8029(5) 0.7751(4) 0.1453(4) 0.0378(8) Uani 1 1 d . . .
H3A H 0.8941 0.8221 0.0998 0.045 Uiso 1 1 calc R . .
C4 C 0.7494(5) 0.8096(3) 0.2466(3) 0.0341(8) Uani 1 1 d . . .
H4A H 0.7993 0.8862 0.2860 0.041 Uiso 1 1 calc R . .
C111 C 0.2436(5) 0.1679(3) 0.2998(3) 0.0261(6) Uani 1 1 d . . .
C112 C 0.1771(6) 0.0870(3) 0.3867(4) 0.0382(9) Uani 1 1 d . . .
H11A H 0.0824 0.1021 0.4331 0.046 Uiso 1 1 calc R . .
C113 C 0.2486(7) -0.0146(4) 0.4051(4) 0.0476(11) Uani 1 1 d . . .
H11B H 0.2029 -0.0685 0.4645 0.057 Uiso 1 1 calc R . .
C114 C 0.3852(6) -0.0383(3) 0.3384(3) 0.0357(8) Uani 1 1 d . . .
H11C H 0.4319 -0.1090 0.3505 0.043 Uiso 1 1 calc R . .
C115 C 0.4538(5) 0.0418(3) 0.2536(3) 0.0317(7) Uani 1 1 d . . .
H11D H 0.5493 0.0264 0.2081 0.038 Uiso 1 1 calc R . .
C116 C 0.3845(5) 0.1441(3) 0.2346(3) 0.0279(7) Uani 1 1 d . . .
H11E H 0.4335 0.1986 0.1765 0.033 Uiso 1 1 calc R . .
C121 C 0.0221(5) 0.3207(3) 0.3940(3) 0.0256(6) Uani 1 1 d . . .
C122 C 0.1179(5) 0.3605(3) 0.5019(3) 0.0283(7) Uani 1 1 d . . .
H12A H 0.2503 0.3805 0.5089 0.034 Uiso 1 1 calc R . .
C123 C 0.0195(6) 0.3709(3) 0.5991(3) 0.0314(7) Uani 1 1 d . . .
H12B H 0.0847 0.3974 0.6728 0.038 Uiso 1 1 calc R . .
C124 C -0.1724(6) 0.3429(3) 0.5891(3) 0.0341(8) Uani 1 1 d . . .
H12C H -0.2390 0.3488 0.6562 0.041 Uiso 1 1 calc R . .
C125 C -0.2688(5) 0.3061(3) 0.4819(3) 0.0351(8) Uani 1 1 d . . .
H12D H -0.4012 0.2895 0.4751 0.042 Uiso 1 1 calc R . .
C126 C -0.1719(5) 0.2937(3) 0.3844(3) 0.0295(7) Uani 1 1 d . . .
H12E H -0.2380 0.2668 0.3111 0.035 Uiso 1 1 calc R . .
C131 C -0.0153(5) 0.2597(3) 0.1477(3) 0.0263(6) Uani 1 1 d . . .
C132 C -0.0902(5) 0.1387(3) 0.1102(3) 0.0284(7) Uani 1 1 d . . .
H13A H -0.0463 0.0749 0.1466 0.034 Uiso 1 1 calc R . .
C133 C -0.2294(5) 0.1119(3) 0.0192(3) 0.0333(8) Uani 1 1 d . . .
H13B H -0.2796 0.0297 -0.0068 0.040 Uiso 1 1 calc R . .
C134 C -0.2948(5) 0.2039(4) -0.0335(3) 0.0374(8) Uani 1 1 d . . .
H13C H -0.3894 0.1849 -0.0958 0.045 Uiso 1 1 calc R . .
C135 C -0.2231(6) 0.3243(4) 0.0041(4) 0.0409(9) Uani 1 1 d . . .
H13D H -0.2708 0.3874 -0.0309 0.049 Uiso 1 1 calc R . .
C136 C -0.0815(6) 0.3520(3) 0.0929(3) 0.0344(8) Uani 1 1 d . . .
H13E H -0.0292 0.4346 0.1166 0.041 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 2.032(3) . ?
Au1 P1 2.2823(8) . ?
P1 C111 1.807(4) . ?
P1 C121 1.817(3) . ?
P1 C131 1.817(3) . ?
O1 C4 1.371(4) . ?
O1 C1 1.401(4) . ?
C1 C2 1.358(5) . ?
C2 C3 1.431(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.330(6) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C111 C116 1.394(5) . ?
C111 C112 1.402(5) . ?
C112 C113 1.384(6) . ?
C112 H11A 0.9500 . ?
C113 C114 1.376(6) . ?
C113 H11B 0.9500 . ?
C114 C115 1.384(5) . ?
C114 H11C 0.9500 . ?
C115 C116 1.383(5) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.392(5) . ?
C121 C122 1.396(5) . ?
C122 C123 1.388(5) . ?
C122 H12A 0.9500 . ?
C123 C124 1.376(6) . ?
C123 H12B 0.9500 . ?
C124 C125 1.383(6) . ?
C124 H12C 0.9500 . ?
C125 C126 1.390(5) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C136 1.396(5) . ?
C131 C132 1.398(5) . ?
C132 C133 1.392(5) . ?
C132 H13A 0.9500 . ?
C133 C134 1.378(6) . ?
C133 H13B 0.9500 . ?
C134 C135 1.388(6) . ?
C134 H13C 0.9500 . ?
C135 C136 1.387(5) . ?
C135 H13D 0.9500 . ?
C136 H13E 0.9500 . ?
