#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060314.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_4060314
loop_
_publ_author_name
'Eva Hevia'
'Dolores Morales'
'Julio Perez'
'Victor Riera'
'Markus Seitz'
'Daniel Miguel'
_publ_section_title
;
Activation of ancillary ligands in the reactions of DMAD
 with phosphido and alkylideneamido rhenium complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049021i
_journal_year                    2005
_chemical_formula_sum            'C40 H36 Au2 Cl14 F6 N Tl'
_chemical_formula_weight         1739.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.365(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0920(1)
_cell_length_b                   28.5736(3)
_cell_length_c                   15.4221(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5085.66(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.272
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Tl Tl 0.24588(2) 0.010313(9) 0.480333(16) 0.02870(7) Uani 1 1 d . . .
Au1 Au 0.0000 0.0000 0.5000 0.02787(8) Uani 1 2 d S . .
Au2 Au 0.5000 0.0000 0.5000 0.02678(8) Uani 1 2 d S . .
Au3 Au 0.27818(2) 0.064080(8) 0.320155(16) 0.02743(7) Uani 1 1 d . . .
C1 C 0.0467(5) 0.05453(19) 0.5895(4) 0.0271(13) Uani 1 1 d DU . .
C2 C 0.1388(5) 0.0540(2) 0.6693(4) 0.0314(14) Uani 1 1 d DU . .
C3 C 0.1709(5) 0.0913(2) 0.7288(4) 0.0329(14) Uani 1 1 d DU . .
C4 C 0.1068(5) 0.1326(2) 0.7090(4) 0.0339(14) Uani 1 1 d DU . .
C5 C 0.0142(5) 0.1357(2) 0.6309(4) 0.0313(14) Uani 1 1 d DU . .
C6 C -0.0109(5) 0.0975(2) 0.5736(4) 0.0303(13) Uani 1 1 d DU . .
Cl1 Cl 0.21780(16) 0.00185(6) 0.69792(12) 0.0427(4) Uani 1 1 d D . .
Cl2 Cl 0.28753(17) 0.08784(8) 0.82576(12) 0.0504(5) Uani 1 1 d D . .
Cl3 Cl 0.14230(19) 0.17971(7) 0.78129(13) 0.0537(5) Uani 1 1 d D . .
Cl4 Cl -0.06590(17) 0.18630(6) 0.60682(13) 0.0463(4) Uani 1 1 d D . .
Cl5 Cl -0.12814(16) 0.10218(6) 0.47495(13) 0.0456(4) Uani 1 1 d D . .
C11 C 0.5312(5) 0.0694(2) 0.5293(4) 0.0283(13) Uani 1 1 d DU . .
C12 C 0.5742(4) 0.1001(2) 0.4759(4) 0.0300(13) Uani 1 1 d DU . .
C13 C 0.5991(5) 0.1468(2) 0.4965(5) 0.0399(16) Uani 1 1 d DU . .
C14 C 0.5832(6) 0.1649(2) 0.5754(5) 0.0441(17) Uani 1 1 d DU . .
C15 C 0.5393(6) 0.1364(2) 0.6305(5) 0.0412(16) Uani 1 1 d DU . .
C16 C 0.5127(5) 0.0902(2) 0.6056(4) 0.0333(14) Uani 1 1 d DU . .
Cl6 Cl 0.59055(17) 0.07820(7) 0.37557(13) 0.0472(4) Uani 1 1 d D . .
Cl7 Cl 0.64363(17) 0.18337(7) 0.42496(16) 0.0563(5) Uani 1 1 d D . .
Cl8 Cl 0.6171(2) 0.22180(8) 0.6050(2) 0.0816(8) Uani 1 1 d D . .
Cl9 Cl 0.5190(2) 0.15882(8) 0.72876(17) 0.0693(7) Uani 1 1 d D . .
Cl10 Cl 0.44862(18) 0.05695(7) 0.67092(13) 0.0503(5) Uani 1 1 d D . .
C21 C 0.2764(5) 0.0046(2) 0.2464(4) 0.0327(14) Uani 1 1 d DU . .
C22 C 0.2201(5) -0.0374(2) 0.2504(4) 0.0356(15) Uani 1 1 d DU . .
C23 C 0.2225(6) -0.0769(2) 0.1987(4) 0.0377(15) Uani 1 1 d DU . .
C24 C 0.2850(7) -0.0748(2) 0.1374(5) 0.0424(17) Uani 1 1 d DU . .
C25 C 0.3447(6) -0.0341(2) 0.1295(4) 0.0381(15) Uani 1 1 d DU . .
C26 C 0.3382(6) 0.0040(2) 0.1832(4) 0.0354(15) Uani 1 1 d DU . .
F11 F 0.1539(4) -0.04143(13) 0.3111(2) 0.0408(9) Uani 1 1 d DU . .
Cl12 Cl 0.1482(2) -0.12687(7) 0.20702(15) 0.0635(6) Uani 1 1 d D . .
F13 F 0.2897(5) -0.11275(18) 0.0847(3) 0.0634(13) Uani 1 1 d DU . .
Cl14 Cl 0.4253(2) -0.03240(9) 0.05375(14) 0.0613(6) Uani 1 1 d D . .
F15 F 0.3984(4) 0.04396(15) 0.1720(3) 0.0503(11) Uani 1 1 d DU . .
C31 C 0.2897(5) 0.1295(2) 0.3773(4) 0.0259(12) Uani 1 1 d DU . .
C32 C 0.3298(5) 0.1653(2) 0.3341(4) 0.0301(13) Uani 1 1 d DU . .
C33 C 0.3417(5) 0.2114(2) 0.3615(4) 0.0336(14) Uani 1 1 d DU . .
C34 C 0.3130(6) 0.2231(2) 0.4387(4) 0.0346(15) Uani 1 1 d DU . .
C35 C 0.2735(6) 0.1894(2) 0.4863(4) 0.0343(14) Uani 1 1 d DU . .
C36 C 0.2623(5) 0.1443(2) 0.4540(4) 0.0319(14) Uani 1 1 d DU . .
F16 F 0.3626(3) 0.15470(13) 0.2583(3) 0.0388(9) Uani 1 1 d DU . .
Cl17 Cl 0.39168(19) 0.25373(6) 0.30237(15) 0.0524(5) Uani 1 1 d D . .
F18 F 0.3214(4) 0.26813(15) 0.4672(3) 0.0548(12) Uani 1 1 d DU . .
Cl19 Cl 0.2379(2) 0.20487(7) 0.58325(14) 0.0547(5) Uani 1 1 d D . .
F20 F 0.2188(4) 0.11201(13) 0.5019(3) 0.0441(10) Uani 1 1 d DU . .
N N 0.9133(5) 0.1331(2) 0.1734(4) 0.0378(13) Uani 1 1 d U . .
C41 C 0.7834(6) 0.1417(3) 0.1387(5) 0.0377(16) Uani 1 1 d U . .
H41A H 0.7532 0.1268 0.0783 0.045 Uiso 1 1 calc R . .
H41B H 0.7704 0.1759 0.1301 0.045 Uiso 1 1 calc R . .
C42 C 0.7128(6) 0.1241(3) 0.1988(6) 0.0471(19) Uani 1 1 d U . .
H42A H 0.7450 0.1369 0.2608 0.057 Uiso 1 1 calc R . .
H42B H 0.7176 0.0895 0.2028 0.057 Uiso 1 1 calc R . .
C43 C 0.5855(6) 0.1391(3) 0.1595(6) 0.0492(19) Uani 1 1 d U . .
H43A H 0.5560 0.1284 0.0956 0.059 Uiso 1 1 calc R . .
H43B H 0.5389 0.1236 0.1942 0.059 Uiso 1 1 calc R . .
C44 C 0.5696(7) 0.1913(3) 0.1626(7) 0.060(2) Uani 1 1 d U . .
H44A H 0.6016 0.2023 0.2253 0.090 Uiso 1 1 calc R . .
H44B H 0.4869 0.1989 0.1405 0.090 Uiso 1 1 calc R . .
H44C H 0.6101 0.2067 0.1241 0.090 Uiso 1 1 calc R . .
C45 C 0.9401(7) 0.0812(3) 0.1859(5) 0.0489(18) Uani 1 1 d U . .
H45A H 1.0253 0.0772 0.2067 0.059 Uiso 1 1 calc R . .
H45B H 0.9098 0.0694 0.2348 0.059 Uiso 1 1 calc R . .
C46 C 0.8911(7) 0.0512(3) 0.1023(5) 0.0482(18) Uani 1 1 d U . .
H46A H 0.9135 0.0644 0.0506 0.058 Uiso 1 1 calc R . .
H46B H 0.8055 0.0508 0.0858 0.058 Uiso 1 1 calc R . .
C47 C 0.9377(9) 0.0012(3) 0.1214(7) 0.066(2) Uani 1 1 d U . .
H47A H 1.0228 0.0017 0.1337 0.080 Uiso 1 1 calc R . .
H47B H 0.9212 -0.0105 0.1767 0.080 Uiso 1 1 calc R . .
C48 C 0.8851(10) -0.0322(3) 0.0433(8) 0.083(3) Uani 1 1 d U . .
H48A H 0.8006 -0.0322 0.0295 0.124 Uiso 1 1 calc R . .
H48B H 0.9147 -0.0639 0.0604 0.124 Uiso 1 1 calc R . .
H48C H 0.9062 -0.0221 -0.0105 0.124 Uiso 1 1 calc R . .
C49 C 0.9608(6) 0.1544(3) 0.1010(5) 0.0415(17) Uani 1 1 d U . .
H49A H 0.9190 0.1401 0.0418 0.050 Uiso 1 1 calc R . .
H49B H 0.9420 0.1882 0.0966 0.050 Uiso 1 1 calc R . .
C50 C 1.0898(6) 0.1493(3) 0.1147(5) 0.0481(19) Uani 1 1 d U . .
H50A H 1.1137 0.1164 0.1303 0.058 Uiso 1 1 calc R . .
H50B H 1.1336 0.1695 0.1654 0.058 Uiso 1 1 calc R . .
C51 C 1.1167(6) 0.1632(3) 0.0274(5) 0.0453(18) Uani 1 1 d U . .
H51A H 1.0786 0.1409 -0.0215 0.054 Uiso 1 1 calc R . .
H51B H 1.0843 0.1947 0.0084 0.054 Uiso 1 1 calc R . .
C52 C 1.2458(7) 0.1638(5) 0.0396(6) 0.080(3) Uani 1 1 d U . .
H52A H 1.2838 0.1861 0.0875 0.120 Uiso 1 1 calc R . .
H52B H 1.2594 0.1731 -0.0175 0.120 Uiso 1 1 calc R . .
H52C H 1.2778 0.1324 0.0567 0.120 Uiso 1 1 calc R . .
C53 C 0.9665(7) 0.1559(3) 0.2653(5) 0.0481(17) Uani 1 1 d U . .
H53A H 0.9403 0.1383 0.3109 0.058 Uiso 1 1 calc R . .
H53B H 1.0517 0.1523 0.2815 0.058 Uiso 1 1 calc R . .
C54 C 0.9399(9) 0.2071(3) 0.2737(6) 0.065(2) Uani 1 1 d U . .
H54A H 0.9790 0.2260 0.2375 0.078 Uiso 1 1 calc R . .
H54B H 0.8554 0.2122 0.2484 0.078 Uiso 1 1 calc R . .
C55 C 0.9786(10) 0.2232(4) 0.3692(6) 0.090(4) Uani 1 1 d U . .
H55A H 0.9506 0.2001 0.4055 0.108 Uiso 1 1 calc R . .
H55B H 1.0643 0.2216 0.3898 0.108 Uiso 1 1 calc R . .
C56 C 0.9463(12) 0.2690(4) 0.3930(7) 0.100(4) Uani 1 1 d U . .
H56A H 0.9129 0.2873 0.3376 0.150 Uiso 1 1 calc R . .
H56B H 1.0151 0.2851 0.4315 0.150 Uiso 1 1 calc R . .
H56C H 0.8890 0.2657 0.4261 0.150 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
Tl Au2 3.0108(2) . ?
Tl Au3 3.0317(3) . ?
Tl Au1 3.0914(2) . ?
Au1 C1 2.046(6) 3_556 ?
Au1 C1 2.046(6) . ?
Au1 Tl 3.0914(2) 3_556 ?
Au2 C11 2.043(6) 3_656 ?
Au2 C11 2.043(6) . ?
Au2 Tl 3.0108(2) 3_656 ?
Au3 C21 2.043(7) . ?
Au3 C31 2.052(6) . ?
C1 C2 1.391(8) . ?
C1 C6 1.396(8) . ?
C2 C3 1.386(8) . ?
C2 Cl1 1.753(6) . ?
C3 C4 1.393(8) . ?
C3 Cl2 1.725(6) . ?
C4 C5 1.381(8) . ?
C4 Cl3 1.719(7) . ?
C5 C6 1.382(8) . ?
C5 Cl4 1.717(6) . ?
C6 Cl5 1.748(6) . ?
C11 C16 1.395(8) . ?
C11 C12 1.405(8) . ?
C12 C13 1.383(8) . ?
C12 Cl6 1.735(6) . ?
C13 C14 1.388(9) . ?
C13 Cl7 1.719(7) . ?
C14 C15 1.390(9) . ?
C14 Cl8 1.706(7) . ?
C15 C16 1.386(9) . ?
C15 Cl9 1.728(7) . ?
C16 Cl10 1.727(7) . ?
C21 C22 1.390(8) . ?
C21 C26 1.393(8) . ?
C22 C23 1.387(9) . ?
C22 F11 1.407(7) . ?
C23 C24 1.377(9) . ?
C23 Cl12 1.712(7) . ?
C24 F13 1.366(8) . ?
C24 C25 1.394(9) . ?
C25 C26 1.384(9) . ?
C25 Cl14 1.730(7) . ?
C26 F15 1.391(7) . ?
C31 C32 1.386(8) . ?
C31 C36 1.387(8) . ?
C32 F16 1.375(7) . ?
C32 C33 1.379(8) . ?
C33 C34 1.377(8) . ?
C33 Cl17 1.729(6) . ?
C34 F18 1.354(7) . ?
C34 C35 1.379(8) . ?
C35 C36 1.374(8) . ?
C35 Cl19 1.732(7) . ?
C36 F20 1.380(7) . ?
N C45 1.518(10) . ?
N C53 1.518(9) . ?
N C41 1.521(8) . ?
N C49 1.526(8) . ?
C41 C42 1.521(9) . ?
C42 C43 1.538(10) . ?
C43 C44 1.507(11) . ?
C45 C46 1.515(11) . ?
C46 C47 1.530(11) . ?
C47 C48 1.520(14) . ?
C49 C50 1.517(10) . ?
C50 C51 1.530(10) . ?
C51 C52 1.517(11) . ?
C53 C54 1.512(12) . ?
C54 C55 1.479(12) . ?
C55 C56 1.445(15) . ?
