#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060103.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_4060103
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491950
_journal_year                    2005
_chemical_formula_sum            'C34 H56 Au2 F12 O0.5 P2 Ru2 S6'
_chemical_formula_weight         1551.16
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8833(9)
_cell_length_b                   23.5699(17)
_cell_length_c                   16.5363(12)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.50
_cell_volume                     4956.0(6)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28287
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.889
_exptl_absorpt_correction_T_max  0.4824
_exptl_absorpt_correction_T_min  0.3500
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+151.1901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                7939
_reflns_number_total             8722
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C34 H56 Au2 F12 O0.50 P2 Ru2 S6'
_cod_database_code               4060103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.19699(6) 0.57138(3) 0.63911(4) 0.0380(2) Uani 1 1 d . . .
Au2 Au 0.30937(5) 0.63707(3) 0.77510(4) 0.03344(19) Uani 1 1 d . . .
Ru1 Ru 0.40857(11) 0.68173(6) 0.58199(8) 0.0349(3) Uani 1 1 d . . .
Ru2 Ru 0.20181(10) 0.48565(5) 0.83816(8) 0.0270(3) Uani 1 1 d . . .
S1 S 0.2885(5) 0.6068(3) 0.5426(3) 0.0675(19) Uani 1 1 d . . .
S2 S 0.3255(4) 0.71307(19) 0.6920(3) 0.0406(10) Uani 1 1 d . . .
S3 S 0.2837(5) 0.7385(3) 0.5012(4) 0.0690(18) Uani 1 1 d . . .
S4 S 0.0982(3) 0.52766(18) 0.7246(3) 0.0329(9) Uani 1 1 d . . .
S5 S 0.3208(3) 0.56269(18) 0.8651(3) 0.0327(9) Uani 1 1 d . . .
S6 S 0.0963(3) 0.53545(18) 0.9156(3) 0.0345(9) Uani 1 1 d . . .
C1 C 0.180(3) 0.639(2) 0.4646(18) 0.17(2) Uani 1 1 d . . .
H1A H 0.1640 0.6129 0.4189 0.200 Uiso 1 1 calc R . .
H1B H 0.1176 0.6428 0.4897 0.200 Uiso 1 1 calc R . .
C2 C 0.204(3) 0.6902(17) 0.4354(19) 0.122(15) Uani 1 1 d . . .
H2 H 0.1788 0.7001 0.3814 0.147 Uiso 1 1 calc R . .
C3 C 0.1909(18) 0.7309(8) 0.6409(14) 0.059(6) Uani 1 1 d . . .
H3A H 0.1522 0.6965 0.6236 0.071 Uiso 1 1 calc R . .
H3B H 0.1536 0.7512 0.6783 0.071 Uiso 1 1 calc R . .
C4 C 0.2006(19) 0.7668(9) 0.5686(15) 0.066(7) Uani 1 1 d . . .
H4A H 0.2277 0.8036 0.5879 0.079 Uiso 1 1 calc R . .
H4B H 0.1309 0.7727 0.5375 0.079 Uiso 1 1 calc R . .
C5 C 0.0292(16) 0.5848(8) 0.7675(12) 0.050(5) Uani 1 1 d . . .
H5A H 0.0770 0.6161 0.7829 0.060 Uiso 1 1 calc R . .
H5B H -0.0281 0.5983 0.7268 0.060 Uiso 1 1 calc R . .
C6 C -0.0137(14) 0.5635(9) 0.8424(13) 0.050(5) Uani 1 1 d . . .
H6A H -0.0654 0.5339 0.8267 0.060 Uiso 1 1 calc R . .
H6B H -0.0475 0.5943 0.8672 0.060 Uiso 1 1 calc R . .
C7 C 0.2823(15) 0.5913(8) 0.9581(11) 0.042(4) Uani 1 1 d . . .
H7A H 0.3024 0.5648 1.0028 0.050 Uiso 1 1 calc R . .
H7B H 0.3196 0.6266 0.9722 0.050 Uiso 1 1 calc R . .
C8 C 0.1634(15) 0.6022(8) 0.9480(11) 0.043(4) Uani 1 1 d . . .
H8A H 0.1433 0.6314 0.9072 0.051 Uiso 1 1 calc R . .
H8B H 0.1444 0.6148 0.9995 0.051 Uiso 1 1 calc R . .
C9 C 0.5611(16) 0.6704(10) 0.6675(12) 0.053(5) Uani 1 1 d . . .
C10 C 0.5430(15) 0.6225(8) 0.6163(13) 0.048(5) Uani 1 1 d . . .
C11 C 0.5303(16) 0.6308(9) 0.5301(13) 0.050(5) Uani 1 1 d . . .
C12 C 0.5252(15) 0.6858(9) 0.4960(12) 0.048(5) Uani 1 1 d . . .
C13 C 0.5403(14) 0.7339(8) 0.5483(12) 0.043(4) Uani 1 1 d . . .
C14 C 0.5574(16) 0.7265(8) 0.6335(13) 0.049(5) Uani 1 1 d . . .
C15 C 0.5823(18) 0.6642(12) 0.7603(12) 0.070(7) Uani 1 1 d . . .
H15A H 0.5633 0.6267 0.7750 0.105 Uiso 1 1 calc R . .
H15B H 0.5414 0.6915 0.7845 0.105 Uiso 1 1 calc R . .
H15C H 0.6557 0.6704 0.7799 0.105 Uiso 1 1 calc R . .
C16 C 0.541(2) 0.5645(9) 0.6504(17) 0.083(8) Uani 1 1 d . . .
H16A H 0.6093 0.5479 0.6551 0.124 Uiso 1 1 calc R . .
H16B H 0.4912 0.5418 0.6146 0.124 Uiso 1 1 calc R . .
H16C H 0.5198 0.5664 0.7035 0.124 Uiso 1 1 calc R . .
C17 C 0.518(2) 0.5789(9) 0.4751(14) 0.068(7) Uani 1 1 d . . .
H17A H 0.4696 0.5870 0.4262 0.102 Uiso 1 1 calc R . .
H17B H 0.4928 0.5477 0.5035 0.102 Uiso 1 1 calc R . .
H17C H 0.5855 0.5692 0.4606 0.102 Uiso 1 1 calc R . .
C18 C 0.510(2) 0.6942(11) 0.4035(14) 0.076(8) Uani 1 1 d . . .
H18A H 0.5760 0.6889 0.3846 0.113 Uiso 1 1 calc R . .
H18B H 0.4847 0.7319 0.3903 0.113 Uiso 1 1 calc R . .
H18C H 0.4599 0.6672 0.3774 0.113 Uiso 1 1 calc R . .
C19 C 0.537(2) 0.7921(11) 0.5119(19) 0.090(9) Uani 1 1 d . . .
H19A H 0.5152 0.8188 0.5497 0.135 Uiso 1 1 calc R . .
H19B H 0.4879 0.7927 0.4617 0.135 Uiso 1 1 calc R . .
H19C H 0.6056 0.8022 0.5012 0.135 Uiso 1 1 calc R . .
C20 C 0.573(2) 0.7789(11) 0.6868(15) 0.076(7) Uani 1 1 d . . .
H20A H 0.6315 0.8003 0.6738 0.114 Uiso 1 1 calc R . .
H20B H 0.5866 0.7678 0.7434 0.114 Uiso 1 1 calc R . .
H20C H 0.5106 0.8018 0.6771 0.114 Uiso 1 1 calc R . .
C21 C 0.2273(13) 0.4111(7) 0.7580(11) 0.035(4) Uani 1 1 d . . .
C22 C 0.3208(13) 0.4271(7) 0.8027(13) 0.041(4) Uani 1 1 d . . .
C23 C 0.3342(14) 0.4289(7) 0.8913(13) 0.043(5) Uani 1 1 d . . .
C24 C 0.2469(18) 0.4171(7) 0.9305(11) 0.045(5) Uani 1 1 d . . .
C25 C 0.1493(15) 0.4038(8) 0.8846(12) 0.044(5) Uani 1 1 d . . .
C26 C 0.1392(14) 0.4001(6) 0.7983(11) 0.036(4) Uani 1 1 d . . .
C27 C 0.217(2) 0.4079(10) 0.6675(14) 0.067(7) Uani 1 1 d . . .
H27A H 0.2043 0.4452 0.6447 0.101 Uiso 1 1 calc R . .
H27B H 0.1591 0.3835 0.6466 0.101 Uiso 1 1 calc R . .
H27C H 0.2806 0.3929 0.6528 0.101 Uiso 1 1 calc R . .
C28 C 0.4135(16) 0.4431(10) 0.7636(17) 0.072(7) Uani 1 1 d . . .
H28A H 0.4555 0.4100 0.7585 0.107 Uiso 1 1 calc R . .
H28B H 0.4551 0.4708 0.7969 0.107 Uiso 1 1 calc R . .
H28C H 0.3896 0.4587 0.7102 0.107 Uiso 1 1 calc R . .
C29 C 0.439(2) 0.4415(11) 0.9391(19) 0.091(10) Uani 1 1 d . . .
H29A H 0.4402 0.4316 0.9955 0.136 Uiso 1 1 calc R . .
H29B H 0.4542 0.4813 0.9351 0.136 Uiso 1 1 calc R . .
H29C H 0.4919 0.4199 0.9176 0.136 Uiso 1 1 calc R . .
C30 C 0.251(2) 0.4181(10) 1.0240(15) 0.083(8) Uani 1 1 d . . .
H30A H 0.1951 0.4414 1.0373 0.125 Uiso 1 1 calc R . .
H30B H 0.3174 0.4333 1.0495 0.125 Uiso 1 1 calc R . .
H30C H 0.2433 0.3802 1.0434 0.125 Uiso 1 1 calc R . .
C31 C 0.051(2) 0.3916(10) 0.9230(15) 0.071(7) Uani 1 1 d . . .
H31A H 0.0270 0.3539 0.9086 0.106 Uiso 1 1 calc R . .
H31B H -0.0026 0.4184 0.9029 0.106 Uiso 1 1 calc R . .
H31C H 0.0685 0.3947 0.9815 0.106 Uiso 1 1 calc R . .
C32 C 0.0338(16) 0.3857(9) 0.7464(15) 0.062(6) Uani 1 1 d . . .
H32A H 0.0269 0.3452 0.7414 0.092 Uiso 1 1 calc R . .
H32B H 0.0304 0.4022 0.6930 0.092 Uiso 1 1 calc R . .
H32C H -0.0221 0.4005 0.7721 0.092 Uiso 1 1 calc R . .
P1 P 0.8924(5) 0.7333(3) 0.8659(4) 0.0602(15) Uani 1 1 d . . .
F1 F 0.9637(14) 0.6970(7) 0.9317(11) 0.113(7) Uani 1 1 d . . .
F2 F 0.9336(12) 0.7892(6) 0.9090(9) 0.081(4) Uani 1 1 d . . .
F3 F 0.8225(15) 0.7686(7) 0.7960(11) 0.113(6) Uani 1 1 d . . .
F4 F 0.8485(13) 0.6773(6) 0.8193(12) 0.104(6) Uani 1 1 d . . .
F5 F 0.7996(15) 0.7308(10) 0.9149(14) 0.139(8) Uani 1 1 d . . .
F6 F 0.9853(14) 0.7347(9) 0.8157(11) 0.114(6) Uani 1 1 d . . .
P2 P 0.2752(4) 0.5755(3) 0.2150(3) 0.0579(16) Uani 1 1 d . . .
F7 F 0.3613(13) 0.5775(11) 0.2879(10) 0.137(9) Uani 1 1 d . . .
F8 F 0.3353(14) 0.5224(9) 0.1890(15) 0.133(7) Uani 1 1 d . . .
F9 F 0.1919(14) 0.5658(13) 0.1391(10) 0.160(11) Uani 1 1 d . . .
F10 F 0.2171(16) 0.6280(10) 0.2389(17) 0.159(10) Uani 1 1 d . . .
F11 F 0.3419(12) 0.6124(8) 0.1619(12) 0.114(7) Uani 1 1 d . . .
F12 F 0.2057(14) 0.5390(10) 0.2620(13) 0.137(8) Uani 1 1 d . . .
C1S C 0.905(4) 0.7286(13) 0.614(4) 0.092(7) Uiso 0.50 1 d PD . .
H1SA H 0.8685 0.7632 0.6224 0.137 Uiso 0.50 1 calc PR . .
H1SB H 0.9414 0.7328 0.5686 0.137 Uiso 0.50 1 calc PR . .
H1SC H 0.9539 0.7200 0.6627 0.137 Uiso 0.50 1 calc PR . .
C2S C 0.824(3) 0.6800(15) 0.597(4) 0.092(7) Uiso 0.50 1 d PD . .
H2SA H 0.7901 0.6740 0.6444 0.110 Uiso 0.50 1 calc PR . .
H2SB H 0.7710 0.6899 0.5509 0.110 Uiso 0.50 1 calc PR . .
O1S O 0.876(3) 0.6303(11) 0.580(2) 0.092(7) Uiso 0.50 1 d PD . .
C3S C 0.810(2) 0.5831(15) 0.568(4) 0.092(7) Uiso 0.50 1 d PD . .
H3SA H 0.7544 0.5895 0.5217 0.110 Uiso 0.50 1 calc PR . .
H3SB H 0.7769 0.5773 0.6164 0.110 Uiso 0.50 1 calc PR . .
C4S C 0.874(4) 0.5303(12) 0.553(4) 0.092(7) Uiso 0.50 1 d PD . .
H4SA H 0.8266 0.4995 0.5349 0.137 Uiso 0.50 1 calc PR . .
H4SB H 0.9187 0.5198 0.6025 0.137 Uiso 0.50 1 calc PR . .
H4SC H 0.9156 0.5385 0.5112 0.137 Uiso 0.50 1 calc PR . .
