#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062340.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_4062340
loop_
_publ_author_name
'H. Schmidbaur'
'B. Djordjevic'
'K. A. Porter'
'A. Schier'
'S. Nogai'
_publ_section_title
;
Dinuclear Gold(I) "A-Frame" Complexes from Geminal Diauration of
2,4-Diketones, Methylene-Disulfones and Cyanomethylsulfones
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C39 H36 Au2 O4 P2 S2'
_chemical_formula_weight         1088.67
_chemical_name_common            (Ph3PAu)2C(SO2CH3)2
_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                103.9487(10)
_cell_angle_beta                 99.3164(9)
_cell_angle_gamma                115.0254(9)
_cell_formula_units_Z            2
_cell_length_a                   11.4657(2)
_cell_length_b                   11.7608(2)
_cell_length_c                   16.5745(3)
_cell_measurement_temperature    143(2)
_cell_volume                     1874.90(6)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.928
_cod_database_code               4062340
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
S1 S 0.12168(18) 0.4517(2) 0.12394(12) 0.0375(4) Uani 1 1 d . . .
C1 C 0.2401(6) 0.5428(6) 0.2259(4) 0.0244(13) Uani 1 1 d . . .
Au1 Au 0.42530(2) 0.55586(2) 0.219057(16) 0.02490(8) Uani 1 1 d . . .
P1 P 0.62016(16) 0.55497(18) 0.20992(11) 0.0239(3) Uani 1 1 d . . .
S2 S 0.19099(19) 0.49320(18) 0.31176(12) 0.0329(4) Uani 1 1 d . . .
P2 P 0.38048(18) 0.96956(17) 0.29101(12) 0.0290(4) Uani 1 1 d . . .
C2 C -0.0075(8) 0.4969(10) 0.1221(6) 0.051(2) Uani 1 1 d . . .
H2A H -0.0760 0.4472 0.0649 0.076 Uiso 1 1 calc R . .
H2B H 0.0312 0.5931 0.1330 0.076 Uiso 1 1 calc R . .
H2C H -0.0492 0.4754 0.1673 0.076 Uiso 1 1 calc R . .
Au2 Au 0.30641(3) 0.74840(2) 0.260172(17) 0.02797(8) Uani 1 1 d . . .
C3 C 0.1916(9) 0.3399(8) 0.3036(7) 0.050(2) Uani 1 1 d . . .
H3A H 0.1645 0.3116 0.3516 0.075 Uiso 1 1 calc R . .
H3B H 0.2825 0.3524 0.3068 0.075 Uiso 1 1 calc R . .
H3C H 0.1281 0.2712 0.2479 0.075 Uiso 1 1 calc R . .
O11 O 0.1855(6) 0.4968(7) 0.0610(4) 0.0518(16) Uani 1 1 d . . .
C11 C 0.5878(7) 0.4069(7) 0.1228(4) 0.0268(14) Uani 1 1 d . . .
O12 O 0.0618(6) 0.3107(6) 0.1100(4) 0.0577(17) Uani 1 1 d . . .
C12 C 0.6525(7) 0.3333(7) 0.1334(5) 0.0312(15) Uani 1 1 d . . .
H12A H 0.7169 0.3597 0.1875 0.037 Uiso 1 1 calc R . .
C13 C 0.6239(8) 0.2214(8) 0.0656(5) 0.0392(18) Uani 1 1 d . . .
H13A H 0.6696 0.1718 0.0733 0.047 Uiso 1 1 calc R . .
C14 C 0.5300(8) 0.1806(8) -0.0132(5) 0.0409(19) Uani 1 1 d . . .
H14A H 0.5111 0.1037 -0.0597 0.049 Uiso 1 1 calc R . .
C15 C 0.4642(8) 0.2522(8) -0.0238(5) 0.0423(19) Uani 1 1 d . . .
H15A H 0.4005 0.2255 -0.0783 0.051 Uiso 1 1 calc R . .
C16 C 0.4896(7) 0.3637(7) 0.0444(5) 0.0336(16) Uani 1 1 d . . .
H16A H 0.4402 0.4101 0.0375 0.040 Uiso 1 1 calc R . .
O21 O 0.2942(6) 0.5915(6) 0.3916(3) 0.0480(15) Uani 1 1 d . . .
C21 C 0.7427(6) 0.6951(7) 0.1890(4) 0.0259(14) Uani 1 1 d . . .
O22 O 0.0544(6) 0.4666(6) 0.3057(4) 0.0511(15) Uani 1 1 d . . .
C22 C 0.8017(6) 0.6784(7) 0.1232(4) 0.0279(14) Uani 1 1 d . . .
H22A H 0.7786 0.5909 0.0878 0.033 Uiso 1 1 calc R . .
C23 C 0.8936(7) 0.7882(7) 0.1087(5) 0.0319(15) Uani 1 1 d . . .
H23A H 0.9340 0.7759 0.0639 0.038 Uiso 1 1 calc R . .
C24 C 0.9268(8) 0.9162(8) 0.1596(5) 0.0379(17) Uani 1 1 d . . .
H24A H 0.9898 0.9919 0.1500 0.045 Uiso 1 1 calc R . .
C25 C 0.8670(8) 0.9327(7) 0.2250(5) 0.0383(18) Uani 1 1 d . . .
H25A H 0.8908 1.0204 0.2605 0.046 Uiso 1 1 calc R . .
C26 C 0.7751(7) 0.8255(8) 0.2391(5) 0.0346(16) Uani 1 1 d . . .
H26A H 0.7329 0.8387 0.2827 0.041 Uiso 1 1 calc R . .
C31 C 0.7095(7) 0.5504(7) 0.3088(4) 0.0296(15) Uani 1 1 d . . .
C32 C 0.8488(7) 0.5995(8) 0.3335(5) 0.0339(16) Uani 1 1 d . . .
H32A H 0.9009 0.6405 0.2995 0.041 Uiso 1 1 calc R . .
C33 C 0.9109(8) 0.5880(9) 0.4081(5) 0.0425(19) Uani 1 1 d . . .
H33A H 1.0057 0.6208 0.4251 0.051 Uiso 1 1 calc R . .
C34 C 0.8351(9) 0.5289(8) 0.4576(5) 0.0412(19) Uani 1 1 d . . .
H34A H 0.8780 0.5211 0.5084 0.049 Uiso 1 1 calc R . .
C35 C 0.7003(9) 0.4822(8) 0.4343(5) 0.0403(18) Uani 1 1 d . . .
H35A H 0.6496 0.4419 0.4691 0.048 Uiso 1 1 calc R . .
C36 C 0.6353(7) 0.4919(7) 0.3607(4) 0.0311(15) Uani 1 1 d . . .
H36A H 0.5406 0.4591 0.3452 0.037 Uiso 1 1 calc R . .
C41 C 0.3182(7) 1.0080(7) 0.1987(5) 0.0280(14) Uani 1 1 d . . .
C42 C 0.3310(8) 1.1343(7) 0.2094(5) 0.0347(16) Uani 1 1 d . . .
H42A H 0.3755 1.2022 0.2653 0.042 Uiso 1 1 calc R . .
C43 C 0.2802(8) 1.1622(8) 0.1405(6) 0.0414(18) Uani 1 1 d . . .
H43A H 0.2904 1.2491 0.1486 0.050 Uiso 1 1 calc R . .
C44 C 0.2143(8) 1.0640(9) 0.0594(6) 0.044(2) Uani 1 1 d . . .
H44A H 0.1783 1.0831 0.0117 0.052 Uiso 1 1 calc R . .
C45 C 0.2005(8) 0.9390(8) 0.0472(5) 0.0405(19) Uani 1 1 d . . .
H45A H 0.1549 0.8721 -0.0091 0.049 Uiso 1 1 calc R . .
C46 C 0.2526(7) 0.9086(7) 0.1160(5) 0.0339(16) Uani 1 1 d . . .
H46A H 0.2436 0.8221 0.1070 0.041 Uiso 1 1 calc R . .
C51 C 0.3261(8) 1.0464(7) 0.3765(5) 0.0334(16) Uani 1 1 d . . .
C52 C 0.1892(8) 0.9953(8) 0.3651(5) 0.0414(18) Uani 1 1 d . . .
H52A H 0.1270 0.9197 0.3151 0.050 Uiso 1 1 calc R . .
C53 C 0.1420(9) 1.0520(9) 0.4249(6) 0.046(2) Uani 1 1 d . . .
H53A H 0.0476 1.0159 0.4159 0.056 Uiso 1 1 calc R . .
C54 C 0.2322(10) 1.1626(9) 0.4987(6) 0.047(2) Uani 1 1 d . . .
H54A H 0.2002 1.2024 0.5404 0.057 Uiso 1 1 calc R . .
C55 C 0.3678(9) 1.2128(8) 0.5101(6) 0.046(2) Uani 1 1 d . . .
H55A H 0.4296 1.2876 0.5606 0.055 Uiso 1 1 calc R . .
C56 C 0.4174(8) 1.1577(8) 0.4501(5) 0.0413(18) Uani 1 1 d . . .
H56A H 0.5118 1.1948 0.4588 0.050 Uiso 1 1 calc R . .
C61 C 0.5641(7) 1.0640(7) 0.3247(5) 0.0330(16) Uani 1 1 d . . .
C62 C 0.6333(7) 1.1468(8) 0.2832(5) 0.0361(17) Uani 1 1 d . . .
H62A H 0.5852 1.1580 0.2361 0.043 Uiso 1 1 calc R . .
C63 C 0.7741(8) 1.2144(8) 0.3105(6) 0.0409(18) Uani 1 1 d . . .
H63A H 0.8221 1.2694 0.2809 0.049 Uiso 1 1 calc R . .
C64 C 0.8427(8) 1.2010(9) 0.3803(6) 0.047(2) Uani 1 1 d . . .
H64A H 0.9385 1.2496 0.4004 0.056 Uiso 1 1 calc R . .
C65 C 0.7740(10) 1.1181(11) 0.4209(6) 0.057(2) Uani 1 1 d . . .
H65A H 0.8222 1.1084 0.4687 0.068 Uiso 1 1 calc R . .
C66 C 0.6345(9) 1.0481(10) 0.3927(6) 0.050(2) Uani 1 1 d . . .
H66A H 0.5873 0.9889 0.4204 0.060 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
S1 O12 1.441(6) . ?
S1 O11 1.447(6) . ?
S1 C1 1.732(7) . ?
S1 C2 1.771(8) . ?
C1 S2 1.751(7) . ?
C1 Au1 2.087(6) . ?
C1 Au2 2.096(6) . ?
Au1 P1 2.2678(16) . ?
Au1 Au2 3.1014(4) . ?
P1 C31 1.812(7) . ?
P1 C21 1.812(7) . ?
P1 C11 1.823(7) . ?
S2 O22 1.442(6) . ?
S2 O21 1.444(6) . ?
S2 C3 1.778(8) . ?
P2 C41 1.819(7) . ?
P2 C61 1.822(7) . ?
P2 C51 1.833(8) . ?
P2 Au2 2.2578(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.381(10) . ?
C11 C16 1.392(10) . ?
C12 C13 1.380(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.390(9) . ?
C21 C26 1.409(10) . ?
C22 C23 1.384(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.360(10) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.396(10) . ?
C31 C36 1.401(10) . ?
C32 C33 1.390(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.351(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(10) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.393(10) . ?
C41 C46 1.400(10) . ?
C42 C43 1.371(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.370(12) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(11) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.382(11) . ?
C51 C56 1.398(10) . ?
C52 C53 1.371(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.395(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.370(12) . ?
C54 H54A 0.9500 . ?
C55 C56 1.384(12) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.376(11) . ?
C61 C62 1.376(11) . ?
C62 C63 1.395(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.371(12) . ?
C63 H63A 0.9500 . ?
C64 C65 1.365(14) . ?
C64 H64A 0.9500 . ?
C65 C66 1.383(13) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
