#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100711.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_8100711
loop_
_publ_author_name
'Smyth, D. R.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of bis(benzamide-2-thiolato)(μ₂-bis(diphenylphosphino)
propane)digold(I) dimethanol solvate, C₄₃H₄₆Au₂N₂O₄P₂S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              363
_journal_page_last               365
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C43 H46 Au2 N2 O4 P2 S2'
_chemical_formula_structural     'C43 H46 Au2 N2 O4 P2 S2'
_chemical_formula_sum            'C43 H46 Au2 N2 O4 P2 S2'
_chemical_formula_weight         1174.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.233(3)
_cell_length_b                   15.395(3)
_cell_length_c                   23.014(8)
_cell_measurement_temperature    173
_cell_volume                     4309(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.811
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C43 H46 Au2 N2 O4 P2 S2 '
_cod_database_code               8100711
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+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 0.18595(2) -0.007588(17) 0.215252(12) 0.02825(7) Uani 1 4 d . . .
Au2 Au -0.04791(2) -0.069447(16) 0.199111(12) 0.02613(7) Uani 1 4 d . . .
S1 S 0.22629(16) -0.10683(12) 0.28934(8) 0.0351(4) Uani 1 4 d . . .
S2 S 0.03891(15) -0.18417(11) 0.15942(8) 0.0311(4) Uani 1 4 d . . .
P1 P 0.15390(15) 0.08870(11) 0.14086(8) 0.0273(4) Uani 1 4 d . . .
P2 P -0.12234(15) 0.04979(11) 0.23643(8) 0.0271(4) Uani 1 4 d . . .
O1 O 0.3188(6) -0.1750(6) 0.4742(3) 0.112(3) Uani 1 4 d . . .
O2 O 0.0127(5) -0.2910(4) -0.0261(2) 0.0517(15) Uani 1 4 d . . .
O3 O 0.4945(7) -0.2528(5) 0.5320(3) 0.091(2) Uani 1 4 d . . .
H3 H 0.4464 -0.2222 0.5126 0.091 Uiso 1 4 d . . .
O4 O 0.4975(7) -0.3131(5) 0.6412(3) 0.088(2) Uani 1 4 d . . .
H4 H 0.4864 -0.3130 0.6047 0.087 Uiso 1 4 d . . .
N1 N 0.1796(6) -0.1373(5) 0.4131(3) 0.066(2) Uani 1 4 d . . .
H1a H 0.1347 -0.1653 0.4339 0.079 Uiso 1 4 calc R . .
H1b H 0.1535 -0.1098 0.3811 0.079 Uiso 1 4 calc R . .
N2 N 0.1042(6) -0.2048(5) 0.0395(3) 0.0536(19) Uani 1 4 d . . .
H2a H 0.1512 -0.1910 0.0146 0.064 Uiso 1 4 calc R . .
H2b H 0.1114 -0.1822 0.0748 0.064 Uiso 1 4 calc R . .
C1 C 0.3582(6) -0.0841(5) 0.3953(3) 0.0379(19) Uani 1 4 d . . .
C1' C 0.2832(8) -0.1366(6) 0.4296(4) 0.054(2) Uani 1 4 d . . .
C2 C 0.3372(6) -0.0624(4) 0.3356(3) 0.0367(18) Uani 1 4 d . . .
C3 C 0.4128(6) -0.0083(5) 0.3121(4) 0.0372(17) Uani 1 4 d . . .
H3a H 0.4023 0.0051 0.2716 0.045 Uiso 1 4 calc R . .
C4 C 0.5028(7) 0.0266(6) 0.3462(5) 0.060(3) Uani 1 4 d . . .
H4a H 0.5509 0.0654 0.3293 0.072 Uiso 1 4 calc R . .
C5 C 0.5220(8) 0.0049(7) 0.4043(5) 0.074(3) Uani 1 4 d . . .
H5 H 0.5836 0.0282 0.4280 0.088 Uiso 1 4 calc R . .
C6 C 0.4513(7) -0.0508(7) 0.4278(4) 0.060(3) Uani 1 4 d . . .
H6 H 0.4664 -0.0673 0.4676 0.072 Uiso 1 4 calc R . .
C11 C -0.0614(6) -0.2793(4) 0.0639(3) 0.0277(15) Uani 1 4 d . . .
C11' C 0.0224(6) -0.2596(5) 0.0237(3) 0.0339(17) Uani 1 4 d . . .
C12 C -0.0669(5) -0.2475(4) 0.1203(3) 0.0254(15) Uani 1 4 d . . .
C13 C -0.1572(6) -0.2708(5) 0.1498(3) 0.0410(19) Uani 1 4 d . . .
H13 H -0.1614 -0.2488 0.1881 0.049 Uiso 1 4 calc R . .
C14 C -0.2403(7) -0.3246(6) 0.1252(4) 0.058(3) Uani 1 4 d . . .
H14 H -0.3020 -0.3372 0.1454 0.070 Uiso 1 4 calc R . .
C15 C -0.2318(7) -0.3595(5) 0.0706(4) 0.054(2) Uani 1 4 d . . .
H15 H -0.2857 -0.3994 0.0540 0.065 Uiso 1 4 calc R . .
C16 C -0.1453(7) -0.3366(5) 0.0405(4) 0.045(2) Uani 1 4 d . . .
H16 H -0.1416 -0.3601 0.0026 0.054 Uiso 1 4 calc R . .
C21 C 0.1982(6) 0.0452(5) 0.0735(3) 0.0335(17) Uani 1 4 d . . .
C22 C 0.1569(8) 0.0738(6) 0.0190(4) 0.052(2) Uani 1 4 d . . .
H22 H 0.1015 0.1173 0.0151 0.062 Uiso 1 4 calc R . .
C23 C 0.1964(8) 0.0389(6) -0.0307(4) 0.056(2) Uani 1 4 d . . .
H23 H 0.1685 0.0595 -0.0683 0.067 Uiso 1 4 calc R . .
C24 C 0.2755(7) -0.0249(6) -0.0256(4) 0.053(2) Uani 1 4 d . . .
H24 H 0.3012 -0.0492 -0.0596 0.064 Uiso 1 4 calc R . .
C25 C 0.3166(7) -0.0529(6) 0.0284(4) 0.054(2) Uani 1 4 d . . .
H25 H 0.3710 -0.0971 0.0322 0.065 Uiso 1 4 calc R . .
C26 C 0.2793(6) -0.0172(5) 0.0781(4) 0.044(2) Uani 1 4 d . . .
H26 H 0.3102 -0.0361 0.1156 0.052 Uiso 1 4 calc R . .
C31 C 0.2281(6) 0.1889(5) 0.1569(3) 0.0307(16) Uani 1 4 d . . .
C32 C 0.2810(6) 0.2019(5) 0.2134(3) 0.0367(18) Uani 1 4 d . . .
H32 H 0.2798 0.1573 0.2418 0.044 Uiso 1 4 calc R . .
C33 C 0.3348(7) 0.2786(5) 0.2280(4) 0.048(2) Uani 1 4 d . . .
H33 H 0.3690 0.2877 0.2665 0.058 Uiso 1 4 calc R . .
C34 C 0.3383(8) 0.3413(6) 0.1866(4) 0.057(2) Uani 1 4 d . . .
H34 H 0.3776 0.3936 0.1961 0.068 Uiso 1 4 calc R . .
C35 C 0.2855(8) 0.3299(6) 0.1311(5) 0.071(3) Uani 1 4 d . . .
H35 H 0.2860 0.3754 0.1032 0.085 Uiso 1 4 calc R . .
C36 C 0.2324(7) 0.2537(5) 0.1159(4) 0.053(2) Uani 1 4 d . . .
H36 H 0.1986 0.2454 0.0771 0.064 Uiso 1 4 calc R . .
C41 C 0.0114(6) 0.1230(5) 0.1214(3) 0.0343(17) Uani 1 4 d . . .
H41a H 0.0069 0.1542 0.0836 0.041 Uiso 1 4 calc R . .
H41b H -0.0351 0.0705 0.1155 0.041 Uiso 1 4 calc R . .
C42 C -0.0366(6) 0.1816(4) 0.1662(3) 0.0380(19) Uani 1 4 d . . .
H42a H 0.0063 0.2363 0.1689 0.046 Uiso 1 4 calc R . .
H42b H -0.1127 0.1968 0.1503 0.046 Uiso 1 4 calc R . .
C43 C -0.0402(6) 0.1475(4) 0.2277(3) 0.0306(16) Uani 1 4 d . . .
H43a H -0.0687 0.1944 0.2513 0.037 Uiso 1 4 calc R . .
H43b H 0.0362 0.1354 0.2445 0.037 Uiso 1 4 calc R . .
C51 C -0.1288(6) 0.0446(4) 0.3146(3) 0.0315(16) Uani 1 4 d . . .
C52 C -0.1936(6) 0.1011(5) 0.3421(3) 0.0376(18) Uani 1 4 d . . .
H52 H -0.2358 0.1438 0.3198 0.045 Uiso 1 4 calc R . .
C53 C -0.1979(7) 0.0962(5) 0.4020(4) 0.048(2) Uani 1 4 d . . .
H53 H -0.2459 0.1332 0.4204 0.057 Uiso 1 4 calc R . .
C54 C -0.1328(8) 0.0377(5) 0.4344(4) 0.052(2) Uani 1 4 d . . .
H54 H -0.1331 0.0362 0.4757 0.062 Uiso 1 4 calc R . .
C55 C -0.0681(9) -0.0180(6) 0.4082(4) 0.073(3) Uani 1 4 d . . .
H55 H -0.0241 -0.0593 0.4308 0.087 Uiso 1 4 calc R . .
C56 C -0.0664(8) -0.0141(6) 0.3476(4) 0.053(2) Uani 1 4 d . . .
H56 H -0.0209 -0.0532 0.3292 0.064 Uiso 1 4 calc R . .
C61 C -0.2609(5) 0.0735(4) 0.2040(3) 0.0291(15) Uani 1 4 d . . .
C62 C -0.3288(6) 0.0043(5) 0.1845(3) 0.0363(17) Uani 1 4 d . . .
H62 H -0.3013 -0.0534 0.1874 0.044 Uiso 1 4 calc R . .
C63 C -0.4357(6) 0.0192(5) 0.1612(4) 0.043(2) Uani 1 4 d . . .
H63 H -0.4813 -0.0281 0.1476 0.051 Uiso 1 4 calc R . .
C64 C -0.4764(7) 0.1028(6) 0.1575(4) 0.051(2) Uani 1 4 d . . .
H64 H -0.5505 0.1129 0.1421 0.062 Uiso 1 4 calc R . .
C65 C -0.4090(7) 0.1723(6) 0.1763(4) 0.051(2) Uani 1 4 d . . .
H65 H -0.4367 0.2300 0.1729 0.061 Uiso 1 4 calc R . .
C66 C -0.3021(6) 0.1577(5) 0.1998(4) 0.041(2) Uani 1 4 d . . .
H66 H -0.2565 0.2052 0.2130 0.050 Uiso 1 4 calc R . .
C71 C 0.5632(10) -0.2899(8) 0.4942(5) 0.098(4) Uani 1 4 d . . .
H71a H 0.5499 -0.2623 0.4557 0.148 Uiso 1 4 calc R . .
H71b H 0.5478 -0.3523 0.4904 0.148 Uiso 1 4 calc R . .
H71c H 0.6402 -0.2813 0.5099 0.148 Uiso 1 4 calc R . .
C72 C 0.4025(9) -0.2845(7) 0.6652(5) 0.078(3) Uani 1 4 d . . .
H72a H 0.3870 -0.3237 0.6968 0.116 Uiso 1 4 calc R . .
H72b H 0.3399 -0.2842 0.6348 0.116 Uiso 1 4 calc R . .
H72c H 0.4147 -0.2256 0.6808 0.116 Uiso 1 4 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 P1 2.2665(18) . ?
Au1 S1 2.3027(18) . ?
Au1 Au2 2.9997(7) . ?
Au2 P2 2.2597(18) . ?
Au2 S2 2.3005(17) . ?
S1 C2 1.769(8) . ?
S2 C12 1.784(7) . ?
P1 C31 1.808(7) . ?
P1 C21 1.823(8) . ?
P1 C41 1.830(7) . ?
P2 C51 1.812(7) . ?
P2 C61 1.814(7) . ?
P2 C43 1.832(6) . ?
O1 C1' 1.224(10) . ?
O2 C11' 1.238(8) . ?
O3 C71 1.396(12) . ?
O4 C72 1.411(11) . ?
N1 C1' 1.282(11) . ?
N2 C11' 1.330(10) . ?
C1 C6 1.390(11) . ?
C1 C2 1.411(11) . ?
C1 C1' 1.507(12) . ?
C2 C3 1.396(10) . ?
C3 C4 1.389(11) . ?
C4 C5 1.375(14) . ?
C5 C6 1.371(14) . ?
C11 C16 1.415(10) . ?
C11 C12 1.396(9) . ?
C11 C11' 1.486(10) . ?
C12 C13 1.405(9) . ?
C13 C14 1.384(10) . ?
C14 C15 1.380(12) . ?
C15 C16 1.373(11) . ?
C21 C22 1.374(10) . ?
C21 C26 1.378(10) . ?
C22 C23 1.395(11) . ?
C23 C24 1.375(12) . ?
C24 C25 1.360(12) . ?
C25 C26 1.389(11) . ?
C31 C36 1.379(10) . ?
C31 C32 1.401(10) . ?
C32 C33 1.375(10) . ?
C33 C34 1.359(12) . ?
C34 C35 1.380(13) . ?
C35 C36 1.368(11) . ?
C41 C42 1.533(10) . ?
C42 C43 1.515(10) . ?
C51 C56 1.361(10) . ?
C51 C52 1.375(10) . ?
C52 C53 1.388(11) . ?
C53 C54 1.367(12) . ?
C54 C55 1.353(12) . ?
C55 C56 1.398(11) . ?
C61 C62 1.395(9) . ?
C61 C66 1.390(9) . ?
C62 C63 1.377(10) . ?
C63 C64 1.380(11) . ?
C64 C65 1.391(12) . ?
C65 C66 1.378(11) . ?
