#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060106.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_4060106
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491950
_journal_year                    2005
_chemical_formula_sum            'C32 H38 Au F6 P2 Ru S3'
_chemical_formula_weight         992.78
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.236(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.653(5)
_cell_length_b                   26.368(17)
_cell_length_c                   15.926(9)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.51
_cell_volume                     3633(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20158
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  0.6474
_exptl_absorpt_correction_T_min  0.2943
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Long Rod'
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1411P)²+92.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2817
_reflns_number_gt                5042
_reflns_number_total             6373
_reflns_threshold_expression     >2sigma(I)
_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               4060106
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
Au1 Au 0.02844(9) 0.13155(3) 0.37788(5) 0.0603(3) Uani 1 1 d . A .
Ru1 Ru 0.07916(15) 0.09194(5) 0.18979(10) 0.0519(4) Uani 1 1 d . . .
S1 S -0.1292(5) 0.1359(2) 0.2563(4) 0.0730(17) Uani 1 1 d . A .
S2 S 0.3047(5) 0.09798(17) 0.2713(3) 0.0548(11) Uani 1 1 d . A .
S3 S 0.1445(5) 0.17237(17) 0.1368(3) 0.0550(11) Uani 1 1 d . A .
C1 C -0.113(2) 0.2026(8) 0.2191(14) 0.072(6) Uani 1 1 d . . .
H1A H -0.1697 0.2060 0.1662 0.086 Uiso 1 1 calc R A .
H1B H -0.1608 0.2249 0.2595 0.086 Uiso 1 1 calc R . .
C2 C 0.053(2) 0.2196(8) 0.2069(14) 0.068(5) Uani 1 1 d . A .
H2A H 0.1076 0.2211 0.2606 0.081 Uiso 1 1 calc R . .
H2B H 0.0546 0.2530 0.1816 0.081 Uiso 1 1 calc R . .
C3 C 0.350(2) 0.1818(7) 0.1686(12) 0.059(5) Uani 1 1 d . . .
H3A H 0.4159 0.1645 0.1291 0.071 Uiso 1 1 calc R A .
H3B H 0.3748 0.2177 0.1668 0.071 Uiso 1 1 calc R . .
C4 C 0.384(2) 0.1616(8) 0.2568(12) 0.059(5) Uani 1 1 d . A .
H4A H 0.3390 0.1844 0.2975 0.071 Uiso 1 1 calc R . .
H4B H 0.4944 0.1608 0.2670 0.071 Uiso 1 1 calc R . .
C5 C 0.1564(11) 0.0322(5) 0.1034(8) 0.054(19) Uani 0.50 1 d PGDU A 1
C6 C 0.0670(16) 0.0118(4) 0.1691(7) 0.035(7) Uani 0.50 1 d PGDU A 1
C7 C -0.0874(13) 0.0290(5) 0.1575(9) 0.030(7) Uani 0.50 1 d PGDU A 1
C8 C -0.0935(13) 0.0601(6) 0.0846(10) 0.027(5) Uani 0.50 1 d PGDU A 1
C9 C 0.0572(18) 0.0620(5) 0.0512(7) 0.047(8) Uani 0.50 1 d PGDU A 1
C5X C 0.1678(11) 0.0358(5) 0.0981(8) 0.037(14) Uani 0.50 1 d PGDU A 2
C6X C 0.1548(17) 0.0070(5) 0.1730(9) 0.038(7) Uani 0.50 1 d PGDU A 2
C7X C -0.003(2) 0.0073(5) 0.1962(8) 0.033(6) Uani 0.50 1 d PGDU A 2
C8X C -0.0871(11) 0.0363(5) 0.1357(9) 0.057(11) Uani 0.50 1 d PGDU A 2
C9X C 0.0183(14) 0.0539(4) 0.0751(6) 0.034(7) Uani 0.50 1 d PGDU A 2
C1A C 0.3281(6) 0.1795(2) 0.4890(3) 0.045(4) Uani 1 1 d G A .
C2A C 0.2915(7) 0.2307(2) 0.4844(4) 0.063(5) Uani 1 1 d G . .
H2AA H 0.1906 0.2414 0.4931 0.075 Uiso 1 1 calc R . .
C3A C 0.4056(9) 0.2660(2) 0.4669(5) 0.075(6) Uani 1 1 d G . .
H3AA H 0.3811 0.3003 0.4638 0.090 Uiso 1 1 calc R . .
C4A C 0.5563(9) 0.2501(3) 0.4539(6) 0.083(8) Uani 1 1 d G . .
H4AA H 0.6327 0.2737 0.4422 0.100 Uiso 1 1 calc R . .
C5A C 0.5930(7) 0.1988(3) 0.4585(5) 0.082(7) Uani 1 1 d G . .
H5AA H 0.6938 0.1882 0.4499 0.098 Uiso 1 1 calc R . .
C6A C 0.4789(6) 0.1635(3) 0.4761(4) 0.058(5) Uani 1 1 d G . .
H6AA H 0.5034 0.1292 0.4792 0.070 Uiso 1 1 calc R . .
C1B C 0.0607(6) 0.1544(2) 0.5921(4) 0.039(3) Uani 1 1 d G A .
C2B C 0.1345(7) 0.1746(2) 0.6629(3) 0.055(4) Uani 1 1 d G . .
H2BA H 0.2407 0.1800 0.6633 0.066 Uiso 1 1 calc R . .
C3B C 0.0495(9) 0.1868(3) 0.7332(4) 0.061(5) Uani 1 1 d G . .
H3BA H 0.0989 0.2003 0.7805 0.074 Uiso 1 1 calc R . .
C4B C -0.1093(8) 0.1788(3) 0.7327(5) 0.055(4) Uani 1 1 d G . .
H4BA H -0.1662 0.1869 0.7797 0.066 Uiso 1 1 calc R . .
C5B C -0.1831(6) 0.1586(3) 0.6619(5) 0.056(4) Uani 1 1 d G . .
H5BA H -0.2893 0.1532 0.6615 0.067 Uiso 1 1 calc R . .
C6B C -0.0981(6) 0.1464(3) 0.5916(4) 0.051(4) Uani 1 1 d G . .
H6BA H -0.1475 0.1329 0.5442 0.061 Uiso 1 1 calc R . .
C1C C 0.2768(9) 0.07196(19) 0.5455(5) 0.034(7) Uani 0.50 1 d PGU A 1
C2C C 0.3786(8) 0.0717(3) 0.6143(6) 0.035(7) Uani 0.50 1 d PGU A 1
H2CA H 0.4038 0.1019 0.6414 0.042 Uiso 0.50 1 calc PR A 1
C3C C 0.4426(11) 0.0263(3) 0.6424(8) 0.055(9) Uani 0.50 1 d PGU A 1
H3CA H 0.5107 0.0261 0.6884 0.066 Uiso 0.50 1 calc PR A 1
C4C C 0.4048(14) -0.0189(3) 0.6019(9) 0.049(8) Uani 0.50 1 d PGU A 1
H4CA H 0.4477 -0.0493 0.6207 0.059 Uiso 0.50 1 calc PR A 1
C5C C 0.3030(14) -0.0186(2) 0.5331(9) 0.050(10) Uani 0.50 1 d PGU A 1
H5CA H 0.2778 -0.0488 0.5060 0.060 Uiso 0.50 1 calc PR A 1
C6C C 0.2390(12) 0.0268(2) 0.5050(7) 0.040(7) Uani 0.50 1 d PGU A 1
H6CA H 0.1709 0.0270 0.4590 0.048 Uiso 0.50 1 calc PR A 1
C1CX C 0.2289(9) 0.07060(19) 0.5193(5) 0.037(8) Uani 0.50 1 d PGU A 2
C2CX C 0.3289(9) 0.0633(2) 0.5877(6) 0.054(10) Uani 0.50 1 d PGU A 2
H2CB H 0.3605 0.0908 0.6204 0.065 Uiso 0.50 1 calc PR A 2
C3CX C 0.3818(12) 0.0148(3) 0.6073(8) 0.063(10) Uani 0.50 1 d PGU A 2
H3CB H 0.4487 0.0099 0.6531 0.075 Uiso 0.50 1 calc PR A 2
C4CX C 0.3347(15) -0.0263(2) 0.5585(9) 0.051(9) Uani 0.50 1 d PGU A 2
H4CB H 0.3701 -0.0587 0.5717 0.061 Uiso 0.50 1 calc PR A 2
C5CX C 0.2347(15) -0.0190(2) 0.4901(9) 0.073(11) Uani 0.50 1 d PGU A 2
H5CB H 0.2032 -0.0465 0.4575 0.087 Uiso 0.50 1 calc PR A 2
C6CX C 0.1818(12) 0.0295(2) 0.4705(7) 0.049(8) Uani 0.50 1 d PGU A 2
H6CB H 0.1149 0.0344 0.4248 0.058 Uiso 0.50 1 calc PR A 2
C10 C 0.325(3) 0.0199(17) 0.084(3) 0.063(10) Uani 0.50 1 d PDU A 1
H10A H 0.3291 -0.0078 0.0455 0.094 Uiso 0.50 1 calc PR A 1
H10B H 0.3793 0.0108 0.1355 0.094 Uiso 0.50 1 calc PR A 1
H10C H 0.3736 0.0492 0.0603 0.094 Uiso 0.50 1 calc PR A 1
C11 C 0.123(6) -0.0281(15) 0.233(3) 0.090(14) Uani 0.50 1 d PDU A 1
H11A H 0.1064 -0.0614 0.2107 0.135 Uiso 0.50 1 calc PR A 1
H11B H 0.0659 -0.0244 0.2842 0.135 Uiso 0.50 1 calc PR A 1
H11C H 0.2310 -0.0232 0.2455 0.135 Uiso 0.50 1 calc PR A 1
C12 C -0.225(3) 0.0120(14) 0.209(2) 0.059(9) Uani 0.50 1 d PDU A 1
H12A H -0.2759 -0.0157 0.1809 0.089 Uiso 0.50 1 calc PR A 1
H12B H -0.2958 0.0397 0.2143 0.089 Uiso 0.50 1 calc PR A 1
H12C H -0.1891 0.0014 0.2635 0.089 Uiso 0.50 1 calc PR A 1
C13 C -0.231(4) 0.0837(16) 0.037(3) 0.079(12) Uani 0.50 1 d PDU A 1
H13A H -0.2750 0.0593 -0.0016 0.118 Uiso 0.50 1 calc PR A 1
H13B H -0.1973 0.1128 0.0060 0.118 Uiso 0.50 1 calc PR A 1
H13C H -0.3084 0.0939 0.0759 0.118 Uiso 0.50 1 calc PR A 1
C14 C 0.082(4) 0.0879(12) -0.0330(15) 0.055(8) Uani 0.50 1 d PDU A 1
H14A H 0.0638 0.0640 -0.0776 0.082 Uiso 0.50 1 calc PR A 1
H14B H 0.1869 0.0999 -0.0353 0.082 Uiso 0.50 1 calc PR A 1
H14C H 0.0124 0.1159 -0.0393 0.082 Uiso 0.50 1 calc PR A 1
C10X C 0.316(3) 0.0444(16) 0.050(2) 0.055(9) Uani 0.50 1 d PDU A 2
H10D H 0.3346 0.0158 0.0142 0.083 Uiso 0.50 1 calc PR A 2
H10E H 0.4014 0.0484 0.0889 0.083 Uiso 0.50 1 calc PR A 2
H10F H 0.3057 0.0745 0.0162 0.083 Uiso 0.50 1 calc PR A 2
C11X C 0.284(3) -0.0238(13) 0.216(2) 0.059(9) Uani 0.50 1 d PDU A 2
H11D H 0.2833 -0.0577 0.1943 0.088 Uiso 0.50 1 calc PR A 2
H11E H 0.2667 -0.0248 0.2756 0.088 Uiso 0.50 1 calc PR A 2
H11F H 0.3817 -0.0082 0.2061 0.088 Uiso 0.50 1 calc PR A 2
C12X C -0.069(5) -0.0241(15) 0.268(2) 0.068(10) Uani 0.50 1 d PDU A 2
H12D H -0.0911 -0.0579 0.2487 0.102 Uiso 0.50 1 calc PR A 2
H12E H -0.1623 -0.0086 0.2871 0.102 Uiso 0.50 1 calc PR A 2
H12F H 0.0052 -0.0256 0.3139 0.102 Uiso 0.50 1 calc PR A 2
C13X C -0.263(2) 0.0402(15) 0.137(3) 0.072(11) Uani 0.50 1 d PDU A 2
H13D H -0.3081 0.0112 0.1096 0.108 Uiso 0.50 1 calc PR A 2
H13E H -0.2961 0.0705 0.1088 0.108 Uiso 0.50 1 calc PR A 2
H13F H -0.2961 0.0412 0.1944 0.108 Uiso 0.50 1 calc PR A 2
C14X C -0.0335(4) 0.08549(12) -0.0013(2) 0.066(10) Uani 0.50 1 d PDU A 2
H14D H -0.0561 0.0633 -0.0478 0.099 Uiso 0.50 1 calc PR A 2
H14E H 0.0476 0.1085 -0.0160 0.099 Uiso 0.50 1 calc PR A 2
H14F H -0.1245 0.1044 0.0120 0.099 Uiso 0.50 1 calc PR A 2
P1 P 0.1692(4) 0.13365(12) 0.5020(2) 0.0501(11) Uani 1 1 d R . .
P2 P 0.4754(4) 0.15164(12) 0.8740(2) 0.0714(15) Uani 1 1 d RD . .
F1 F 0.4786(4) 0.15476(12) 0.7761(2) 0.114(5) Uani 1 1 d RD . .
F2 F 0.4633(4) 0.09312(12) 0.8775(2) 0.160(10) Uani 1 1 d RD . .
F3 F 0.6520(4) 0.14828(12) 0.8758(2) 0.26(2) Uani 1 1 d RD . .
F4 F 0.2975(4) 0.15584(12) 0.8727(2) 0.202(13) Uani 1 1 d RD . .
F5 F 0.4667(4) 0.15549(12) 0.9720(2) 0.154(9) Uani 1 1 d RD . .
F6 F 0.4906(4) 0.21028(12) 0.8700(2) 0.35(3) Uani 1 1 d RD . .
