#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060550.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_4060550
loop_
_publ_author_name
'Victorio Cadierno'
'Josefina Díez'
'Joaquín García-Álvarez'
'José Gimeno'
_publ_section_title
;
 Iminophosphorane-based nucleophilic ruthenium(II) carbene complexes:
 An unusual C-C coupling and C-H activation by the addition of alkynes
 to the Ru=C bond
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0501273
_journal_year                    2005
_chemical_formula_sum            'C117 H118 Au2 Cl10 P4 Pt'
_chemical_formula_weight         2591.52
_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                92.748(4)
_cell_angle_beta                 104.496(4)
_cell_angle_gamma                107.755(4)
_cell_formula_units_Z            1
_cell_length_a                   12.3981(11)
_cell_length_b                   15.1902(12)
_cell_length_c                   16.3181(14)
_cell_measurement_temperature    133(2)
_cell_volume                     2807.8(4)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.533
_cod_database_code               4060550
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
Pt Pt 0.5000 0.0000 0.5000 0.01681(9) Uani 1 2 d S . .
Au Au -0.11326(2) 0.291422(18) -0.037632(16) 0.03302(10) Uani 1 1 d . . .
P1 P 0.67017(14) 0.11778(10) 0.49961(10) 0.0201(3) Uani 1 1 d . . .
P2 P -0.21102(16) 0.37631(12) -0.11873(11) 0.0297(4) Uani 1 1 d . . .
C1 C 0.1295(5) 0.1690(4) 0.1520(4) 0.0244(13) Uani 1 1 d DU . .
C2 C 0.1787(5) 0.1018(4) 0.1313(4) 0.0251(13) Uani 1 1 d DU . .
C3 C 0.2498(5) 0.0709(4) 0.1971(4) 0.0247(13) Uani 1 1 d DU . .
C4 C 0.2737(5) 0.1092(4) 0.2824(4) 0.0236(13) Uani 1 1 d DU . .
C5 C 0.2264(5) 0.1782(4) 0.3027(4) 0.0259(13) Uani 1 1 d DU . .
C6 C 0.1544(5) 0.2075(4) 0.2375(4) 0.0256(13) Uani 1 1 d DU . .
C7 C 0.1590(7) 0.0649(5) 0.0397(4) 0.0428(18) Uani 1 1 d U . .
H7A H 0.2353 0.0755 0.0278 0.064 Uiso 1 1 calc R . .
H7B H 0.1137 0.0974 0.0020 0.064 Uiso 1 1 calc R . .
H7C H 0.1152 -0.0021 0.0295 0.064 Uiso 1 1 calc R . .
C8 C 0.3016(6) -0.0032(5) 0.1762(4) 0.0381(17) Uani 1 1 d U . .
H8A H 0.3432 -0.0200 0.2293 0.057 Uiso 1 1 calc R . .
H8B H 0.3570 0.0212 0.1426 0.057 Uiso 1 1 calc R . .
H8C H 0.2380 -0.0586 0.1431 0.057 Uiso 1 1 calc R . .
C9 C 0.2547(6) 0.2190(5) 0.3949(4) 0.0378(17) Uani 1 1 d U . .
H9A H 0.3066 0.2839 0.4037 0.057 Uiso 1 1 calc R . .
H9B H 0.2944 0.1827 0.4321 0.057 Uiso 1 1 calc R . .
H9C H 0.1816 0.2167 0.4088 0.057 Uiso 1 1 calc R . .
C10 C 0.1080(7) 0.2849(5) 0.2578(4) 0.0392(18) Uani 1 1 d U . .
H10A H 0.0803 0.2749 0.3090 0.059 Uiso 1 1 calc R . .
H10B H 0.0424 0.2849 0.2095 0.059 Uiso 1 1 calc R . .
H10C H 0.1712 0.3451 0.2682 0.059 Uiso 1 1 calc R . .
C11 C 0.7224(5) 0.1034(4) 0.4066(4) 0.0258(13) Uani 1 1 d DU . .
C12 C 0.6416(6) 0.0833(4) 0.3261(4) 0.0315(15) Uani 1 1 d DU . .
H12 H 0.5611 0.0750 0.3213 0.038 Uiso 1 1 calc R . .
C13 C 0.6772(6) 0.0752(5) 0.2526(4) 0.0410(17) Uani 1 1 d DU . .
H13 H 0.6206 0.0623 0.1984 0.049 Uiso 1 1 calc R . .
C14 C 0.7952(6) 0.0857(5) 0.2571(4) 0.0379(16) Uani 1 1 d DU . .
C15 C 0.8754(6) 0.1069(4) 0.3379(4) 0.0344(15) Uani 1 1 d DU . .
H15 H 0.9560 0.1152 0.3430 0.041 Uiso 1 1 calc R . .
C16 C 0.8400(5) 0.1162(4) 0.4116(4) 0.0287(14) Uani 1 1 d DU . .
H16 H 0.8969 0.1314 0.4658 0.034 Uiso 1 1 calc R . .
C17 C 0.8319(8) 0.0749(6) 0.1768(5) 0.060(2) Uani 1 1 d U . .
H17A H 0.8361 0.1309 0.1485 0.090 Uiso 1 1 calc R . .
H17B H 0.7740 0.0203 0.1382 0.090 Uiso 1 1 calc R . .
H17C H 0.9094 0.0665 0.1914 0.090 Uiso 1 1 calc R . .
C21 C 0.7934(5) 0.1336(4) 0.5918(4) 0.0237(13) Uani 1 1 d DU . .
C22 C 0.8229(5) 0.2034(4) 0.6595(4) 0.0311(15) Uani 1 1 d DU . .
H22 H 0.7839 0.2487 0.6540 0.037 Uiso 1 1 calc R . .
C23 C 0.9077(6) 0.2084(5) 0.7348(4) 0.0374(16) Uani 1 1 d DU . .
H23 H 0.9256 0.2569 0.7800 0.045 Uiso 1 1 calc R . .
C24 C 0.9667(6) 0.1439(5) 0.7452(4) 0.0363(16) Uani 1 1 d DU . .
C25 C 0.9398(6) 0.0744(4) 0.6769(4) 0.0350(15) Uani 1 1 d DU . .
H25 H 0.9814 0.0308 0.6819 0.042 Uiso 1 1 calc R . .
C26 C 0.8537(5) 0.0681(4) 0.6025(4) 0.0311(15) Uani 1 1 d DU . .
H26 H 0.8348 0.0188 0.5578 0.037 Uiso 1 1 calc R . .
C27 C 1.0585(7) 0.1473(7) 0.8288(5) 0.063(2) Uani 1 1 d U . .
H27A H 1.0629 0.1979 0.8705 0.095 Uiso 1 1 calc R . .
H27B H 1.1357 0.1586 0.8183 0.095 Uiso 1 1 calc R . .
H27C H 1.0356 0.0878 0.8513 0.095 Uiso 1 1 calc R . .
C31 C 0.6565(5) 0.2330(4) 0.4976(3) 0.0218(12) Uani 1 1 d DU . .
C32 C 0.7349(6) 0.3034(4) 0.4699(4) 0.0386(17) Uani 1 1 d DU . .
H32 H 0.7921 0.2894 0.4471 0.046 Uiso 1 1 calc R . .
C33 C 0.7311(6) 0.3939(4) 0.4749(4) 0.0407(17) Uani 1 1 d DU . .
H33 H 0.7841 0.4406 0.4539 0.049 Uiso 1 1 calc R . .
C34 C 0.6519(6) 0.4164(4) 0.5096(4) 0.0350(16) Uani 1 1 d DU . .
C35 C 0.5708(6) 0.3466(4) 0.5360(4) 0.0297(14) Uani 1 1 d DU . .
H35 H 0.5133 0.3609 0.5582 0.036 Uiso 1 1 calc R . .
C36 C 0.5738(5) 0.2560(4) 0.5301(4) 0.0268(14) Uani 1 1 d DU . .
H36 H 0.5183 0.2088 0.5486 0.032 Uiso 1 1 calc R . .
C37 C 0.6521(7) 0.5178(5) 0.5179(6) 0.051(2) Uani 1 1 d U . .
H37A H 0.7330 0.5598 0.5432 0.076 Uiso 1 1 calc R . .
H37B H 0.6027 0.5246 0.5545 0.076 Uiso 1 1 calc R . .
H37C H 0.6208 0.5334 0.4612 0.076 Uiso 1 1 calc R . .
C41 C -0.2479(5) 0.4603(4) -0.0568(4) 0.0289(14) Uani 1 1 d DU . .
C42 C -0.2203(6) 0.5535(5) -0.0676(4) 0.0380(16) Uani 1 1 d DU . .
H42 H -0.1771 0.5770 -0.1069 0.046 Uiso 1 1 calc R . .
C43 C -0.2560(6) 0.6130(5) -0.0205(4) 0.0441(18) Uani 1 1 d DU . .
H43 H -0.2367 0.6769 -0.0285 0.053 Uiso 1 1 calc R . .
C44 C -0.3178(6) 0.5820(5) 0.0365(5) 0.0477(19) Uani 1 1 d DU . .
C45 C -0.3448(7) 0.4891(6) 0.0464(5) 0.0509(19) Uani 1 1 d DU . .
H45 H -0.3888 0.4662 0.0854 0.061 Uiso 1 1 calc R . .
C46 C -0.3106(6) 0.4280(5) 0.0020(4) 0.0436(18) Uani 1 1 d DU . .
H46 H -0.3294 0.3645 0.0112 0.052 Uiso 1 1 calc R . .
C47 C -0.3555(8) 0.6486(7) 0.0851(6) 0.072(3) Uani 1 1 d U . .
H47A H -0.3136 0.6570 0.1459 0.109 Uiso 1 1 calc R . .
H47B H -0.4407 0.6231 0.0776 0.109 Uiso 1 1 calc R . .
H47C H -0.3368 0.7089 0.0635 0.109 Uiso 1 1 calc R . .
C51 C -0.1201(5) 0.4443(4) -0.1805(4) 0.0292(14) Uani 1 1 d DU . .
C52 C -0.0039(6) 0.4934(5) -0.1389(4) 0.0380(16) Uani 1 1 d DU . .
H52 H 0.0263 0.4896 -0.0801 0.046 Uiso 1 1 calc R . .
C53 C 0.0694(6) 0.5481(5) -0.1817(5) 0.0451(18) Uani 1 1 d DU . .
H53 H 0.1489 0.5822 -0.1516 0.054 Uiso 1 1 calc R . .
C54 C 0.0281(6) 0.5536(5) -0.2677(4) 0.0398(17) Uani 1 1 d DU . .
C55 C -0.0878(7) 0.5003(5) -0.3102(5) 0.0400(16) Uani 1 1 d DU . .
H55 H -0.1166 0.5004 -0.3699 0.048 Uiso 1 1 calc R . .
C56 C -0.1622(6) 0.4470(4) -0.2666(4) 0.0297(14) Uani 1 1 d DU . .
H56 H -0.2418 0.4126 -0.2962 0.036 Uiso 1 1 calc R . .
C57 C 0.1076(8) 0.6154(6) -0.3141(6) 0.061(2) Uani 1 1 d U . .
H57A H 0.0594 0.6263 -0.3676 0.091 Uiso 1 1 calc R . .
H57B H 0.1616 0.5846 -0.3268 0.091 Uiso 1 1 calc R . .
H57C H 0.1532 0.6751 -0.2780 0.091 Uiso 1 1 calc R . .
C61 C -0.3510(6) 0.3106(4) -0.1935(4) 0.0280(14) Uani 1 1 d DU . .
C62 C -0.4401(6) 0.3501(4) -0.2225(4) 0.0333(15) Uani 1 1 d DU . .
H62 H -0.4263 0.4137 -0.2035 0.040 Uiso 1 1 calc R . .
C63 C -0.5466(6) 0.2983(5) -0.2777(4) 0.0357(15) Uani 1 1 d DU . .
H63 H -0.6051 0.3269 -0.2964 0.043 Uiso 1 1 calc R . .
C64 C -0.5710(6) 0.2050(4) -0.3071(4) 0.0352(15) Uani 1 1 d DU . .
C65 C -0.4808(6) 0.1661(5) -0.2802(4) 0.0393(17) Uani 1 1 d DU . .
H65 H -0.4934 0.1033 -0.3011 0.047 Uiso 1 1 calc R . .
C66 C -0.3741(6) 0.2182(4) -0.2238(4) 0.0334(15) Uani 1 1 d DU . .
H66 H -0.3152 0.1899 -0.2054 0.040 Uiso 1 1 calc R . .
C67 C -0.6881(7) 0.1482(5) -0.3683(5) 0.0463(19) Uani 1 1 d U . .
H67A H -0.7342 0.1041 -0.3381 0.069 Uiso 1 1 calc R . .
H67B H -0.6748 0.1138 -0.4151 0.069 Uiso 1 1 calc R . .
H67C H -0.7313 0.1899 -0.3916 0.069 Uiso 1 1 calc R . .
C101 C -0.0158(6) 0.2267(5) 0.0360(4) 0.0339(16) Uani 1 1 d U . .
C102 C 0.0519(6) 0.1983(4) 0.0863(4) 0.0301(15) Uani 1 1 d U . .
C103 C 0.4083(5) 0.0521(4) 0.4068(4) 0.0223(13) Uani 1 1 d U . .
C104 C 0.3490(5) 0.0788(4) 0.3496(4) 0.0224(13) Uani 1 1 d U . .
C97 C 0.0948(11) 0.3494(9) 0.6428(7) 0.125(5) Uiso 1 1 d D . .
H97A H 0.0873 0.2881 0.6634 0.150 Uiso 1 1 calc R . .
H97B H 0.0331 0.3714 0.6564 0.150 Uiso 1 1 calc R . .
Cl1 Cl 0.0724(4) 0.3360(3) 0.5347(3) 0.1715(19) Uani 1 1 d D . .
Cl2 Cl 0.2307(4) 0.4270(3) 0.6953(2) 0.1451(17) Uani 1 1 d D . .
C98 C 0.4813(11) 0.3056(7) 0.2559(7) 0.106(4) Uiso 1 1 d D . .
H98A H 0.5280 0.2948 0.3110 0.127 Uiso 1 1 calc R . .
H98B H 0.4012 0.2593 0.2433 0.127 Uiso 1 1 calc R . .
Cl3 Cl 0.4693(4) 0.4131(2) 0.2700(2) 0.1368(15) Uani 1 1 d D . .
Cl4 Cl 0.5421(4) 0.2822(3) 0.1798(3) 0.1553(17) Uani 1 1 d D . .
C99 C 0.4175(17) -0.1190(15) 0.0155(17) 0.129(10) Uiso 0.50 1 d PD A -1
Cl5 Cl 0.5235(13) -0.0234(9) -0.0011(10) 0.209(5) Uiso 0.50 1 d PD A -1
Cl6 Cl 0.5299(14) -0.1537(10) 0.0591(10) 0.263(6) Uiso 0.50 1 d PD A -1
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
Pt C103 2.007(6) 2_656 ?
Pt C103 2.007(6) . ?
Pt P1 2.3147(15) 2_656 ?
Pt P1 2.3147(15) . ?
Au C101 1.996(6) . ?
Au P2 2.2797(16) . ?
P1 C21 1.802(6) . ?
P1 C31 1.810(6) . ?
P1 C11 1.821(6) . ?
P2 C61 1.806(7) . ?
P2 C51 1.820(7) . ?
P2 C41 1.823(6) . ?
C1 C2 1.405(7) . ?
C1 C6 1.407(8) . ?
C1 C102 1.437(8) . ?
C2 C3 1.406(7) . ?
C2 C7 1.504(8) . ?
C3 C4 1.405(7) . ?
C3 C8 1.521(8) . ?
C4 C5 1.411(7) . ?
C4 C104 1.445(8) . ?
C5 C6 1.393(7) . ?
C5 C9 1.511(8) . ?
C6 C10 1.515(8) . ?
C11 C12 1.392(8) . ?
C11 C16 1.393(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.406(8) . ?
C14 C15 1.393(8) . ?
C14 C17 1.508(9) . ?
C15 C16 1.393(8) . ?
C21 C22 1.388(8) . ?
C21 C26 1.409(7) . ?
C22 C23 1.384(8) . ?
C23 C24 1.384(8) . ?
C24 C25 1.397(8) . ?
C24 C27 1.530(10) . ?
C25 C26 1.379(8) . ?
C31 C32 1.387(8) . ?
C31 C36 1.388(7) . ?
C32 C33 1.390(8) . ?
C33 C34 1.366(8) . ?
C34 C35 1.391(8) . ?
C34 C37 1.539(8) . ?
C35 C36 1.387(7) . ?
C41 C42 1.382(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.397(8) . ?
C43 C44 1.360(9) . ?
C44 C45 1.374(9) . ?
C44 C47 1.507(10) . ?
C45 C46 1.377(9) . ?
C51 C52 1.378(8) . ?
C51 C56 1.379(8) . ?
C52 C53 1.384(9) . ?
C53 C54 1.385(9) . ?
C54 C55 1.393(9) . ?
C54 C57 1.517(10) . ?
C55 C56 1.393(8) . ?
C61 C66 1.383(8) . ?
C61 C62 1.405(8) . ?
C62 C63 1.370(8) . ?
C63 C64 1.390(8) . ?
C64 C65 1.405(8) . ?
C64 C67 1.509(10) . ?
C65 C66 1.380(9) . ?
C101 C102 1.214(9) . ?
C103 C104 1.204(8) . ?
C97 Cl1 1.707(11) . ?
C97 Cl2 1.712(10) . ?
C98 Cl4 1.681(9) . ?
C98 Cl3 1.695(9) . ?
C99 Cl6 1.647(15) . ?
C99 Cl5 1.720(15) . ?
Cl5 Cl6 2.265(17) . ?
