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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/4/06/23/4062338.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_4062338
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            'C40 H33 Au2 B F4 O P2'
_chemical_formula_weight         1072.35
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3338(2)
_cell_length_b                   21.1912(2)
_cell_length_c                   9.9489(1)
_cell_measurement_temperature    143(2)
_cell_volume                     3654.47(7)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.949
_cod_database_code               4062338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
Au1 Au 0.172668(7) 0.317153(6) 0.231445(12) 0.02759(5) Uani 1 1 d . . .
P1 P 0.10035(4) 0.39277(4) 0.33310(8) 0.02641(16) Uani 1 1 d . . .
O1 O 0.24768(19) 0.2500 -0.0009(3) 0.0344(7) Uani 1 2 d S . .
C1 C 0.2469(2) 0.2500 0.1414(4) 0.0259(8) Uani 1 2 d S . .
C2 C 0.3227(2) 0.2500 0.1833(5) 0.0298(9) Uani 1 2 d S . .
H2A H 0.3401 0.2500 0.2739 0.036 Uiso 1 2 calc SR . .
C3 C 0.3228(3) 0.2500 -0.0382(5) 0.0383(11) Uani 1 2 d S . .
H3A H 0.3398 0.2500 -0.1289 0.046 Uiso 1 2 calc SR . .
C4 C 0.3699(3) 0.2500 0.0676(5) 0.0397(11) Uani 1 2 d S . .
H4A H 0.4247 0.2500 0.0656 0.048 Uiso 1 2 calc SR . .
C111 C 0.15116(16) 0.46694(14) 0.3609(3) 0.0264(6) Uani 1 1 d . . .
C112 C 0.15241(18) 0.49658(15) 0.4852(3) 0.0304(6) Uani 1 1 d . . .
H11A H 0.1282 0.4773 0.5603 0.036 Uiso 1 1 calc R . .
C113 C 0.18924(18) 0.55464(16) 0.4998(4) 0.0348(7) Uani 1 1 d . . .
H11B H 0.1905 0.5747 0.5852 0.042 Uiso 1 1 calc R . .
C114 C 0.22387(18) 0.58297(16) 0.3907(4) 0.0373(7) Uani 1 1 d . . .
H11C H 0.2490 0.6225 0.4011 0.045 Uiso 1 1 calc R . .
C115 C 0.2221(2) 0.55399(18) 0.2659(4) 0.0389(8) Uani 1 1 d . . .
H11D H 0.2453 0.5739 0.1905 0.047 Uiso 1 1 calc R . .
C116 C 0.1862(2) 0.49564(18) 0.2513(3) 0.0337(7) Uani 1 1 d . . .
H11E H 0.1857 0.4754 0.1661 0.040 Uiso 1 1 calc R . .
C121 C 0.07052(16) 0.36764(14) 0.4993(3) 0.0271(6) Uani 1 1 d . . .
C122 C 0.12679(18) 0.34300(15) 0.5850(3) 0.0316(7) Uani 1 1 d . . .
H12A H 0.1779 0.3370 0.5531 0.038 Uiso 1 1 calc R . .
C123 C 0.1084(2) 0.32736(16) 0.7157(4) 0.0366(8) Uani 1 1 d . . .
H12B H 0.1472 0.3120 0.7746 0.044 Uiso 1 1 calc R . .
C124 C 0.0327(2) 0.33411(18) 0.7614(4) 0.0394(8) Uani 1 1 d . . .
H12C H 0.0198 0.3229 0.8511 0.047 Uiso 1 1 calc R . .
C125 C -0.0234(2) 0.35711(16) 0.6760(4) 0.0384(8) Uani 1 1 d . . .
H12D H -0.0749 0.3612 0.7070 0.046 Uiso 1 1 calc R . .
C126 C -0.00520(17) 0.37424(15) 0.5457(3) 0.0323(7) Uani 1 1 d . . .
H12E H -0.0440 0.3904 0.4878 0.039 Uiso 1 1 calc R . .
C131 C 0.01384(18) 0.41497(16) 0.2408(3) 0.0306(7) Uani 1 1 d . . .
C132 C -0.0107(2) 0.47715(17) 0.2353(3) 0.0365(8) Uani 1 1 d . . .
H13A H 0.0185 0.5091 0.2789 0.044 Uiso 1 1 calc R . .
C133 C -0.07778(19) 0.49315(18) 0.1661(4) 0.0408(8) Uani 1 1 d . . .
H13B H -0.0939 0.5360 0.1614 0.049 Uiso 1 1 calc R . .
C134 C -0.1205(2) 0.44703(18) 0.1048(4) 0.0430(8) Uani 1 1 d . . .
H13C H -0.1667 0.4578 0.0588 0.052 Uiso 1 1 calc R . .
C135 C -0.0969(2) 0.3853(2) 0.1096(4) 0.0540(10) Uani 1 1 d . . .
H13D H -0.1268 0.3535 0.0669 0.065 Uiso 1 1 calc R . .
C136 C -0.0294(2) 0.36901(18) 0.1766(4) 0.0448(9) Uani 1 1 d . . .
H13E H -0.0129 0.3263 0.1783 0.054 Uiso 1 1 calc R . .
B1 B 0.3233(3) 0.2500 0.5870(6) 0.0339(11) Uani 1 2 d S . .
F1 F 0.31038(14) 0.30395(10) 0.6625(2) 0.0476(5) Uani 1 1 d . . .
F2 F 0.39938(17) 0.2500 0.5401(4) 0.0575(9) Uani 1 2 d S . .
F3 F 0.27402(16) 0.2500 0.4778(3) 0.0412(7) Uani 1 2 d S . .
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 2.117(3) . ?
Au1 P1 2.2719(8) . ?
Au1 Au1 2.8461(2) 7_565 ?
P1 C121 1.813(3) . ?
P1 C131 1.820(3) . ?
P1 C111 1.823(3) . ?
O1 C3 1.353(6) . ?
O1 C1 1.415(5) . ?
C1 C2 1.379(6) . ?
C1 Au1 2.117(3) 7_565 ?
C2 C4 1.413(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.332(7) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C111 C112 1.387(4) . ?
C111 C116 1.389(4) . ?
C112 C113 1.394(5) . ?
C112 H11A 0.9500 . ?
C113 C114 1.378(5) . ?
C113 H11B 0.9500 . ?
C114 C115 1.386(5) . ?
C114 H11C 0.9500 . ?
C115 C116 1.392(5) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C122 1.396(4) . ?
C121 C126 1.398(4) . ?
C122 C123 1.379(5) . ?
C122 H12A 0.9500 . ?
C123 C124 1.396(6) . ?
C123 H12B 0.9500 . ?
C124 C125 1.379(5) . ?
C124 H12C 0.9500 . ?
C125 C126 1.382(5) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C136 1.385(5) . ?
C131 C132 1.386(5) . ?
C132 C133 1.394(5) . ?
C132 H13A 0.9500 . ?
C133 C134 1.369(5) . ?
C133 H13B 0.9500 . ?
C134 C135 1.372(6) . ?
C134 H13C 0.9500 . ?
C135 C136 1.390(5) . ?
C135 H13D 0.9500 . ?
C136 H13E 0.9500 . ?
B1 F3 1.383(6) . ?
B1 F1 1.386(4) . ?
B1 F1 1.386(4) 7_565 ?
B1 F2 1.398(6) . ?
