
#------------------------------------------------------------------------------
#$Date: 2017-02-15 12:40:26 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062334.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_4062334
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            'C44 H36 Au2 P2 S2'
_chemical_formula_weight         542.36
_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                92.328(1)
_cell_angle_beta                 105.206(1)
_cell_angle_gamma                95.120(1)
_cell_formula_units_Z            2
_cell_length_a                   7.7165(1)
_cell_length_b                   11.2820(2)
_cell_length_c                   11.5188(2)
_cell_measurement_temperature    143(2)
_cell_volume                     961.69(3)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.873
_cod_database_code               4062334
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 0.121247(14) 0.257053(10) 0.520333(10) 0.02300(6) Uani 1 1 d . . .
S1 S -0.19464(15) 0.40328(10) 0.35479(10) 0.0383(2) Uani 1 1 d . . .
P1 P 0.34280(12) 0.22640(8) 0.68769(8) 0.02157(17) Uani 1 1 d . . .
C11 C -0.0716(5) 0.2836(3) 0.3674(3) 0.0238(7) Uani 1 1 d . . .
C12 C -0.1249(4) 0.2082(3) 0.2574(3) 0.0180(6) Uani 1 1 d . . .
H12A H -0.0745 0.1368 0.2437 0.022 Uiso 1 1 calc R . .
C13 C -0.2675(6) 0.2581(4) 0.1706(3) 0.0363(9) Uani 1 1 d . . .
H13A H -0.3219 0.2217 0.0921 0.044 Uiso 1 1 calc R . .
C14 C -0.3164(6) 0.3616(4) 0.2113(4) 0.0427(10) Uani 1 1 d . . .
H14A H -0.4073 0.4051 0.1652 0.051 Uiso 1 1 calc R . .
C111 C 0.5135(5) 0.3523(3) 0.7357(3) 0.0244(7) Uani 1 1 d . . .
C112 C 0.5771(5) 0.4097(4) 0.6472(3) 0.0320(8) Uani 1 1 d . . .
H11A H 0.5221 0.3874 0.5643 0.038 Uiso 1 1 calc R . .
C113 C 0.7203(6) 0.4990(4) 0.6798(4) 0.0389(9) Uani 1 1 d . . .
H11B H 0.7652 0.5360 0.6193 0.047 Uiso 1 1 calc R . .
C114 C 0.7975(5) 0.5342(4) 0.7996(4) 0.0378(9) Uani 1 1 d . . .
H11C H 0.8942 0.5961 0.8216 0.045 Uiso 1 1 calc R . .
C115 C 0.7343(5) 0.4794(3) 0.8878(4) 0.0329(8) Uani 1 1 d . . .
H11D H 0.7875 0.5040 0.9703 0.039 Uiso 1 1 calc R . .
C116 C 0.5933(5) 0.3884(3) 0.8566(3) 0.0281(7) Uani 1 1 d . . .
H11E H 0.5512 0.3508 0.9178 0.034 Uiso 1 1 calc R . .
C121 C 0.2576(4) 0.1972(3) 0.8175(3) 0.0233(6) Uani 1 1 d . . .
C122 C 0.1263(5) 0.2664(3) 0.8398(3) 0.0285(7) Uani 1 1 d . . .
H12C H 0.0835 0.3265 0.7872 0.034 Uiso 1 1 calc R . .
C123 C 0.0591(5) 0.2471(4) 0.9383(3) 0.0315(8) Uani 1 1 d . . .
H12D H -0.0293 0.2946 0.9534 0.038 Uiso 1 1 calc R . .
C124 C 0.1190(5) 0.1599(4) 1.0148(3) 0.0355(8) Uani 1 1 d . . .
H12E H 0.0725 0.1478 1.0825 0.043 Uiso 1 1 calc R . .
C125 C 0.2469(6) 0.0898(4) 0.9930(4) 0.0384(9) Uani 1 1 d . . .
H12F H 0.2869 0.0290 1.0452 0.046 Uiso 1 1 calc R . .
C126 C 0.3169(5) 0.1084(4) 0.8950(3) 0.0313(8) Uani 1 1 d . . .
H12G H 0.4053 0.0605 0.8806 0.038 Uiso 1 1 calc R . .
C131 C 0.4713(5) 0.1024(3) 0.6736(3) 0.0225(7) Uani 1 1 d . . .
C132 C 0.3781(5) -0.0080(3) 0.6241(3) 0.0277(7) Uani 1 1 d . . .
H13B H 0.2507 -0.0151 0.5924 0.033 Uiso 1 1 calc R . .
C133 C 0.4720(5) -0.1070(3) 0.6212(3) 0.0312(8) Uani 1 1 d . . .
H13C H 0.4080 -0.1823 0.5899 0.037 Uiso 1 1 calc R . .
C134 C 0.6584(5) -0.0965(4) 0.6639(3) 0.0324(8) Uani 1 1 d . . .
H13D H 0.7219 -0.1646 0.6619 0.039 Uiso 1 1 calc R . .
C135 C 0.7525(5) 0.0133(4) 0.7095(3) 0.0329(8) Uani 1 1 d . . .
H13E H 0.8806 0.0206 0.7373 0.039 Uiso 1 1 calc R . .
C136 C 0.6597(5) 0.1124(3) 0.7144(3) 0.0282(7) Uani 1 1 d . . .
H13F H 0.7246 0.1875 0.7456 0.034 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 C11 2.038(3) . ?
Au1 P1 2.2781(8) . ?
S1 C14 1.696(5) . ?
S1 C11 1.708(4) . ?
P1 C111 1.810(4) . ?
P1 C131 1.811(3) . ?
P1 C121 1.815(3) . ?
C11 C12 1.441(5) . ?
C12 C13 1.451(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.362(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C111 C116 1.394(5) . ?
C111 C112 1.400(5) . ?
C112 C113 1.390(6) . ?
C112 H11A 0.9500 . ?
C113 C114 1.378(6) . ?
C113 H11B 0.9500 . ?
C114 C115 1.382(6) . ?
C114 H11C 0.9500 . ?
C115 C116 1.389(6) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.396(5) . ?
C121 C122 1.401(5) . ?
C122 C123 1.383(5) . ?
C122 H12C 0.9500 . ?
C123 C124 1.378(6) . ?
C123 H12D 0.9500 . ?
C124 C125 1.383(6) . ?
C124 H12E 0.9500 . ?
C125 C126 1.389(5) . ?
C125 H12F 0.9500 . ?
C126 H12G 0.9500 . ?
C131 C136 1.399(5) . ?
C131 C132 1.400(5) . ?
C132 C133 1.388(5) . ?
C132 H13B 0.9500 . ?
C133 C134 1.386(6) . ?
C133 H13C 0.9500 . ?
C134 C135 1.387(6) . ?
C134 H13D 0.9500 . ?
C135 C136 1.388(5) . ?
C135 H13E 0.9500 . ?
C136 H13F 0.9500 . ?
