#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202310
loop_
_publ_author_name
'Shiu, Kom-Bei'
'Liao, Fen-Ling'
'Wang, Sue-Lein'
_publ_section_title
syn-Tetracarbonyldi-μ-phenylthiolato-bis[(triphenylphosphine)ruthenium(I)]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1187
_journal_page_last               m1188
_journal_paper_doi               10.1107/S1600536803026874
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru2 (C6 H5 S)2 (C18 H15 P)2 (C O)4]'
_chemical_formula_moiety         'C52 H40 O4 P2 Ru2 S2'
_chemical_formula_sum            'C52 H40 O4 P2 Ru2 S2'
_chemical_formula_weight         1057.04
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2502(9)
_cell_length_b                   24.4253(13)
_cell_length_c                   11.3154(6)
_cell_measurement_reflns_used    3928
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4767.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29562
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.92157
_exptl_absorpt_correction_T_min  0.81837
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0208P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3016
_reflns_number_total             5947
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202310
_cod_database_fobs_code          2202310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 -0.316846(15) 0.695121(12) 0.04656(2) 0.03455(9) Uani d . 1 . . Ru
S1 -0.35959(8) 0.7500 -0.12174(12) 0.0419(4) Uani d S 1 . . S
S2 -0.42677(7) 0.7500 0.10965(12) 0.0377(4) Uani d S 1 . . S
P1 -0.38476(5) 0.61117(4) 0.02761(8) 0.0384(3) Uani d . 1 . . P
O1 -0.24155(17) 0.67167(14) 0.2810(3) 0.0820(11) Uani d . 1 . . O
O2 -0.16459(14) 0.66757(13) -0.0676(3) 0.0739(10) Uani d . 1 . . O
C1 -0.2727(2) 0.68002(16) 0.1935(3) 0.0475(11) Uani d . 1 . . C
C2 -0.2230(2) 0.67722(15) -0.0243(3) 0.0450(11) Uani d . 1 . . C
C3 -0.2954(3) 0.7500 -0.2451(4) 0.0430(15) Uani d S 1 . . C
C4 -0.2732(2) 0.70168(18) -0.2973(3) 0.0612(12) Uani d . 1 . . C
C5 -0.2290(3) 0.7021(2) -0.3992(4) 0.0801(15) Uani d . 1 . . C
C6 -0.2065(4) 0.7500 -0.4504(6) 0.080(2) Uani d S 1 . . C
C7 -0.4544(3) 0.7500 0.2619(5) 0.0403(14) Uani d S 1 . . C
C8 -0.4027(3) 0.7500 0.3561(5) 0.0498(16) Uani d S 1 . . C
C9 -0.4320(4) 0.7500 0.4695(5) 0.0659(18) Uani d S 1 . . C
C10 -0.5098(4) 0.7500 0.4894(5) 0.076(2) Uani d S 1 . . C
C11 -0.5604(4) 0.7500 0.3974(6) 0.074(2) Uani d S 1 . . C
C12 -0.5334(3) 0.7500 0.2829(5) 0.0571(17) Uani d S 1 . . C
C13 -0.4585(2) 0.60147(15) 0.1424(3) 0.0430(10) Uani d . 1 . . C
C14 -0.4376(3) 0.60887(18) 0.2608(4) 0.0656(13) Uani d . 1 . . C
C15 -0.4929(3) 0.6045(2) 0.3487(4) 0.0858(17) Uani d . 1 . . C
C16 -0.5681(3) 0.5930(2) 0.3210(5) 0.0874(19) Uani d . 1 . . C
C17 -0.5897(3) 0.5850(2) 0.2069(5) 0.0775(16) Uani d . 1 . . C
C18 -0.5354(3) 0.58923(17) 0.1169(4) 0.0595(12) Uani d . 1 . . C
C19 -0.3264(2) 0.54890(14) 0.0354(3) 0.0419(9) Uani d . 1 . . C
C20 -0.3438(2) 0.50575(19) 0.1090(4) 0.0654(13) Uani d . 1 . . C
C21 -0.2969(3) 0.4599(2) 0.1132(4) 0.0880(17) Uani d . 1 . . C
C22 -0.2318(3) 0.4565(2) 0.0453(6) 0.0896(17) Uani d . 1 . . C
C23 -0.2146(3) 0.4978(2) -0.0309(5) 0.0876(17) Uani d . 1 . . C
C24 -0.2606(2) 0.54396(17) -0.0347(4) 0.0664(12) Uani d . 1 . . C
C25 -0.4398(2) 0.60354(16) -0.1095(3) 0.0393(10) Uani d . 1 . . C
C26 -0.4323(2) 0.56001(17) -0.1848(4) 0.0553(12) Uani d . 1 . . C
C27 -0.4758(3) 0.5573(2) -0.2881(4) 0.0734(15) Uani d . 1 . . C
C28 -0.5274(3) 0.5979(2) -0.3135(4) 0.0708(15) Uani d . 1 . . C
C29 -0.5352(2) 0.64217(19) -0.2398(4) 0.0604(13) Uani d . 1 . . C
C30 -0.4921(2) 0.64511(16) -0.1380(4) 0.0513(11) Uani d . 1 . . C
H4A -0.2893 0.6681 -0.2655 0.080 Uiso d . 1 . . H
H5A -0.2129 0.6714 -0.4315 0.080 Uiso d . 1 . . H
H6A -0.1781 0.7500 -0.5227 0.080 Uiso d S 1 . . H
H8A -0.3474 0.7500 0.3436 0.080 Uiso d S 1 . . H
H9A -0.3964 0.7500 0.5288 0.080 Uiso d S 1 . . H
H10A -0.5277 0.7500 0.5594 0.080 Uiso d S 1 . . H
H11A -0.6174 0.7500 0.4166 0.080 Uiso d S 1 . . H
H12A -0.5738 0.7500 0.2201 0.080 Uiso d S 1 . . H
H14A -0.3881 0.6174 0.2773 0.080 Uiso d . 1 . . H
H15A -0.4730 0.6042 0.4259 0.080 Uiso d . 1 . . H
H16A -0.6072 0.5883 0.3794 0.080 Uiso d . 1 . . H
H17A -0.6409 0.5809 0.1824 0.080 Uiso d . 1 . . H
H18A -0.5533 0.5849 0.0413 0.080 Uiso d . 1 . . H
H20A -0.3868 0.5087 0.1598 0.080 Uiso d . 1 . . H
H21A -0.3108 0.4332 0.1670 0.080 Uiso d . 1 . . H
H22A -0.2067 0.4259 0.0532 0.080 Uiso d . 1 . . H
H23A -0.1713 0.4963 -0.0756 0.080 Uiso d . 1 . . H
H24A -0.2504 0.5715 -0.0870 0.080 Uiso d . 1 . . H
H26A -0.3984 0.5332 -0.1712 0.080 Uiso d . 1 . . H
H27A -0.4688 0.5272 -0.3375 0.080 Uiso d . 1 . . H
H28A -0.5545 0.5927 -0.3802 0.080 Uiso d . 1 . . H
H29A -0.5717 0.6704 -0.2585 0.080 Uiso d . 1 . . H
H30A -0.4965 0.6742 -0.0802 0.080 Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Ru1 C1 . . 88.99(16) yes
C2 Ru1 P1 . . 100.83(12) ?
C1 Ru1 P1 . . 96.40(12) ?
C2 Ru1 S2 . . 159.45(12) ?
C1 Ru1 S2 . . 99.55(12) ?
P1 Ru1 S2 . . 96.78(3) ?
C2 Ru1 S1 . . 93.20(12) ?
C1 Ru1 S1 . . 157.89(12) ?
P1 Ru1 S1 . . 104.76(3) ?
S2 Ru1 S1 . . 71.98(4) yes
C2 Ru1 Ru1 . 7_575 103.60(12) ?
C1 Ru1 Ru1 . 7_575 101.40(12) ?
P1 Ru1 Ru1 . 7_575 149.85(2) yes
S2 Ru1 Ru1 . 7_575 56.513(17) yes
S1 Ru1 Ru1 . 7_575 56.720(18) yes
C3 S1 Ru1 . 7_575 115.02(14) ?
C3 S1 Ru1 . . 115.02(14) ?
Ru1 S1 Ru1 7_575 . 66.56(4) ?
C7 S2 Ru1 . 7_575 119.44(14) ?
C7 S2 Ru1 . . 119.44(14) ?
Ru1 S2 Ru1 7_575 . 66.97(3) ?
C19 P1 C25 . . 104.01(17) ?
C19 P1 C13 . . 103.92(17) ?
C25 P1 C13 . . 103.17(18) ?
C19 P1 Ru1 . . 116.33(12) ?
C25 P1 Ru1 . . 114.92(12) ?
C13 P1 Ru1 . . 112.99(13) ?
O1 C1 Ru1 . . 176.0(4) yes
O2 C2 Ru1 . . 178.2(4) yes
C4 C3 C4 . 7_575 118.4(5) ?
C4 C3 S1 . . 120.6(3) ?
C4 C3 S1 7_575 . 120.6(3) ?
C3 C4 C5 . . 120.4(4) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 119.3 ?
C6 C5 C4 . . 121.2(5) ?
C6 C5 H5A . . 117.7 ?
C4 C5 H5A . . 121.1 ?
C5 C6 C5 . 7_575 118.4(6) ?
C5 C6 H6A . . 120.8 ?
C5 C6 H6A 7_575 . 120.8 ?
C12 C7 C8 . . 120.1(5) ?
C12 C7 S2 . . 115.4(4) ?
C8 C7 S2 . . 124.6(4) ?
C9 C8 C7 . . 118.5(5) ?
C9 C8 H8A . . 119.9 ?
C7 C8 H8A . . 121.5 ?
C10 C9 C8 . . 121.0(6) ?
C10 C9 H9A . . 122.9 ?
C8 C9 H9A . . 116.0 ?
C11 C10 C9 . . 120.5(6) ?
C11 C10 H10A . . 118.6 ?
C9 C10 H10A . . 120.9 ?
C10 C11 C12 . . 120.2(5) ?
C10 C11 H11A . . 117.5 ?
C12 C11 H11A . . 122.3 ?
C11 C12 C7 . . 119.7(6) ?
C11 C12 H12A . . 115.8 ?
C7 C12 H12A . . 124.5 ?
C18 C13 C14 . . 118.2(4) ?
C18 C13 P1 . . 122.9(3) ?
C14 C13 P1 . . 118.9(3) ?
C15 C14 C13 . . 120.1(4) ?
C15 C14 H14A . . 121.6 ?
C13 C14 H14A . . 118.3 ?
C16 C15 C14 . . 120.5(5) ?
C16 C15 H15A . . 124.1 ?
C14 C15 H15A . . 114.7 ?
C17 C16 C15 . . 120.5(5) ?
C17 C16 H16A . . 116.8 ?
C15 C16 H16A . . 122.6 ?
C16 C17 C18 . . 120.2(5) ?
C16 C17 H17A . . 123.9 ?
C18 C17 H17A . . 115.5 ?
C17 C18 C13 . . 120.5(4) ?
C17 C18 H18A . . 116.7 ?
C13 C18 H18A . . 122.8 ?
C20 C19 C24 . . 117.2(4) ?
C20 C19 P1 . . 123.2(3) ?
C24 C19 P1 . . 119.7(3) ?
C19 C20 C21 . . 121.0(4) ?
C19 C20 H20A . . 118.8 ?
C21 C20 H20A . . 120.2 ?
C22 C21 C20 . . 120.8(5) ?
C22 C21 H21A . . 122.9 ?
C20 C21 H21A . . 116.3 ?
C23 C22 C21 . . 119.4(5) ?
C23 C22 H22A . . 126.6 ?
C21 C22 H22A . . 113.9 ?
C22 C23 C24 . . 120.1(5) ?
C22 C23 H23A . . 120.4 ?
C24 C23 H23A . . 119.4 ?
C23 C24 C19 . . 121.5(4) ?
C23 C24 H24A . . 120.7 ?
C19 C24 H24A . . 117.7 ?
C26 C25 C30 . . 118.9(4) ?
C26 C25 P1 . . 123.9(3) ?
C30 C25 P1 . . 117.2(3) ?
C25 C26 C27 . . 120.6(4) ?
C25 C26 H26A . . 121.6 ?
C27 C26 H26A . . 117.7 ?
C28 C27 C26 . . 119.6(4) ?
C28 C27 H27A . . 122.2 ?
C26 C27 H27A . . 118.2 ?
C27 C28 C29 . . 120.6(4) ?
C27 C28 H28A . . 114.4 ?
C29 C28 H28A . . 125.0 ?
C28 C29 C30 . . 119.9(4) ?
C28 C29 H29A . . 119.8 ?
C30 C29 H29A . . 120.2 ?
C29 C30 C25 . . 120.3(4) ?
C29 C30 H30A . . 124.2 ?
C25 C30 H30A . . 115.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C2 . 1.858(4) yes
Ru1 C1 . 1.866(4) yes
Ru1 P1 . 2.3713(10) yes
Ru1 S2 . 2.4294(11) yes
Ru1 S1 . 2.4428(11) yes
Ru1 Ru1 7_575 2.6809(6) yes
S1 C3 . 1.782(5) yes
S1 Ru1 7_575 2.4428(11) ?
S2 C7 . 1.788(5) yes
S2 Ru1 7_575 2.4294(11) ?
P1 C19 . 1.826(4) ?
P1 C25 . 1.829(4) ?
P1 C13 . 1.834(4) ?
O1 C1 . 1.145(4) yes
O2 C2 . 1.145(4) yes
C3 C4 . 1.374(4) ?
C3 C4 7_575 1.374(4) ?
C4 C5 . 1.383(5) ?
C4 H4A . 0.9374 ?
C5 C6 . 1.363(5) ?
C5 H5A . 0.8782 ?
C6 C5 7_575 1.363(5) ?
C6 H6A . 0.9531 ?
C7 C12 . 1.382(6) ?
C7 C8 . 1.390(6) ?
C8 C9 . 1.380(7) ?
C8 H8A . 0.9639 ?
C9 C10 . 1.360(8) ?
C9 H9A . 0.9095 ?
C10 C11 . 1.360(8) ?
C10 H10A . 0.8505 ?
C11 C12 . 1.376(7) ?
C11 H11A . 1.0067 ?
C12 H12A . 0.9957 ?
C13 C18 . 1.389(5) ?
C13 C14 . 1.399(5) ?
C14 C15 . 1.382(5) ?
C14 H14A . 0.9000 ?
C15 C16 . 1.364(6) ?
C15 H15A . 0.9393 ?
C16 C17 . 1.358(6) ?
C16 H16A . 0.9501 ?
C17 C18 . 1.387(5) ?
C17 H17A . 0.9310 ?
C18 H18A . 0.9158 ?
C19 C20 . 1.376(5) ?
C19 C24 . 1.390(5) ?
C20 C21 . 1.383(6) ?
C20 H20A . 0.9414 ?
C21 C22 . 1.364(6) ?
C21 H21A . 0.9238 ?
C22 C23 . 1.360(6) ?
C22 H22A . 0.8666 ?
C23 C24 . 1.380(6) ?
C23 H23A . 0.9033 ?
C24 H24A . 0.9133 ?
C25 C26 . 1.368(5) ?
C25 C30 . 1.396(5) ?
C26 C27 . 1.390(5) ?
C26 H26A . 0.8911 ?
C27 C28 . 1.364(6) ?
C27 H27A . 0.9324 ?
C28 C29 . 1.371(6) ?
C28 H28A . 0.8977 ?
C29 C30 . 1.373(5) ?
C29 H29A . 0.9584 ?
C30 H30A . 0.9678 ?
