#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303883.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_4303883
loop_
_publ_author_name
'Harry Adams'
'Anna M. Coffey'
'Michael J. Morris'
'Sarah A. Morris'
_publ_contact_author_address
;
  Department of Chemistry
  University of Sheffield
  Sheffield
  S3 7HF
  UK
;
_publ_contact_author_email       m.morris@sheffield.ac.uk
_publ_contact_author_fax         '0114 222 9346'
_publ_contact_author_name        'Michael J. Morris*'
_publ_contact_author_phone       '0114 222 9363'
_publ_section_title
;
Efficient Transfer of Either One or Two Dithiolene Ligands from Nickel to
Ruthenium: Synthesis and Crystal Structures of [Ru(SCR=CPhS)2(PPh3)] and
[RuCl2(SCR=CPhS)(PPh3)2] (R = Ph, H)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11945
_journal_page_last               11953
_journal_paper_doi               10.1021/ic9018458
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C34 H27 P Ru S4'
_chemical_formula_weight         695.84
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.495(2)
_cell_angle_beta                 91.637(2)
_cell_angle_gamma                105.421(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7650(6)
_cell_length_b                   10.8154(7)
_cell_length_c                   13.4584(8)
_cell_measurement_reflns_used    6697
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.27
_cell_volume                     1480.34(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.882
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0344
_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)+(0.0419P)²+2.2010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                5347
_reflns_number_total             5996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018458_si_001_3.cif
_cod_data_source_block           ims301
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1480.34(15)
_cod_database_code               4303883
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
Ru1 Ru 0.04607(2) 0.34081(2) 0.208241(17) 0.01555(8) Uani 1 1 d . . .
P1 P 0.22101(6) 0.39052(7) 0.32137(6) 0.01502(15) Uani 1 1 d . . .
S1 S -0.05753(7) 0.48930(8) 0.27645(6) 0.02408(17) Uani 1 1 d . . .
S2 S 0.15569(7) 0.49692(7) 0.12610(6) 0.02015(16) Uani 1 1 d . . .
S3 S 0.11027(7) 0.17464(7) 0.11515(6) 0.02192(16) Uani 1 1 d . . .
S4 S -0.12029(7) 0.17961(7) 0.24647(6) 0.02095(16) Uani 1 1 d . . .
C1 C 0.0189(3) 0.6307(3) 0.2402(2) 0.0260(7) Uani 1 1 d . . .
H1A H -0.0049 0.7080 0.2666 0.031 Uiso 1 1 calc R . .
C2 C 0.1138(3) 0.6371(3) 0.1743(2) 0.0223(6) Uani 1 1 d . . .
C3 C -0.0023(3) 0.0347(3) 0.1233(2) 0.0222(6) Uani 1 1 d . . .
H3A H 0.0090 -0.0464 0.0899 0.027 Uiso 1 1 calc R . .
C4 C -0.1095(3) 0.0340(3) 0.1764(2) 0.0204(6) Uani 1 1 d . . .
C5 C -0.2183(3) -0.0871(3) 0.1691(2) 0.0220(6) Uani 1 1 d . . .
C6 C -0.1982(3) -0.2104(3) 0.1354(2) 0.0257(7) Uani 1 1 d . . .
H6A H -0.1137 -0.2168 0.1219 0.031 Uiso 1 1 calc R . .
C7 C -0.3009(3) -0.3231(3) 0.1215(3) 0.0317(8) Uani 1 1 d . . .
H7A H -0.2864 -0.4062 0.0986 0.038 Uiso 1 1 calc R . .
C8 C -0.4229(3) -0.3145(3) 0.1409(3) 0.0321(8) Uani 1 1 d . . .
H8A H -0.4927 -0.3920 0.1314 0.039 Uiso 1 1 calc R . .
C9 C -0.4454(3) -0.1951(3) 0.1739(3) 0.0309(8) Uani 1 1 d . . .
H9A H -0.5307 -0.1904 0.1863 0.037 Uiso 1 1 calc R . .
C10 C -0.3439(3) -0.0808(3) 0.1892(2) 0.0258(7) Uani 1 1 d . . .
H10A H -0.3596 0.0014 0.2132 0.031 Uiso 1 1 calc R . .
C11 C 0.1860(3) 0.7597(3) 0.1426(2) 0.0213(6) Uani 1 1 d . . .
C12 C 0.2327(3) 0.8737(3) 0.2158(3) 0.0278(7) Uani 1 1 d . . .
H12A H 0.2135 0.8741 0.2844 0.033 Uiso 1 1 calc R . .
C13 C 0.3077(3) 0.9874(3) 0.1884(3) 0.0332(8) Uani 1 1 d . . .
H13A H 0.3407 1.0648 0.2383 0.040 Uiso 1 1 calc R . .
C14 C 0.3338(3) 0.9868(3) 0.0875(3) 0.0313(8) Uani 1 1 d . . .
H14A H 0.3843 1.0639 0.0684 0.038 Uiso 1 1 calc R . .
C15 C 0.2863(3) 0.8745(3) 0.0160(3) 0.0310(7) Uani 1 1 d . . .
H15A H 0.3036 0.8745 -0.0528 0.037 Uiso 1 1 calc R . .
C16 C 0.2137(3) 0.7617(3) 0.0425(2) 0.0275(7) Uani 1 1 d . . .
H16A H 0.1824 0.6845 -0.0080 0.033 Uiso 1 1 calc R . .
C17 C 0.2697(3) 0.5618(3) 0.3875(2) 0.0188(6) Uani 1 1 d . . .
C18 C 0.1839(3) 0.6119(3) 0.4477(2) 0.0244(6) Uani 1 1 d . . .
H18A H 0.1029 0.5556 0.4574 0.029 Uiso 1 1 calc R . .
C19 C 0.2159(3) 0.7430(3) 0.4932(3) 0.0302(7) Uani 1 1 d . . .
H19A H 0.1565 0.7765 0.5333 0.036 Uiso 1 1 calc R . .
C20 C 0.3351(4) 0.8257(3) 0.4802(3) 0.0338(8) Uani 1 1 d . . .
H20A H 0.3569 0.9158 0.5113 0.041 Uiso 1 1 calc R . .
C21 C 0.4218(3) 0.7768(3) 0.4220(3) 0.0323(8) Uani 1 1 d . . .
H21A H 0.5035 0.8332 0.4138 0.039 Uiso 1 1 calc R . .
C22 C 0.3896(3) 0.6453(3) 0.3756(2) 0.0251(7) Uani 1 1 d . . .
H22A H 0.4494 0.6121 0.3358 0.030 Uiso 1 1 calc R . .
C23 C 0.3717(3) 0.3633(3) 0.2731(2) 0.0168(6) Uani 1 1 d . . .
C24 C 0.3965(3) 0.3589(3) 0.1716(2) 0.0181(6) Uani 1 1 d . . .
H24A H 0.3340 0.3695 0.1250 0.022 Uiso 1 1 calc R . .
C25 C 0.5121(3) 0.3391(3) 0.1381(2) 0.0217(6) Uani 1 1 d . . .
H25A H 0.5280 0.3360 0.0687 0.026 Uiso 1 1 calc R . .
C26 C 0.6034(3) 0.3241(3) 0.2048(3) 0.0249(7) Uani 1 1 d . . .
H26A H 0.6824 0.3111 0.1817 0.030 Uiso 1 1 calc R . .
C27 C 0.5801(3) 0.3279(3) 0.3060(3) 0.0266(7) Uani 1 1 d . . .
H27A H 0.6429 0.3167 0.3520 0.032 Uiso 1 1 calc R . .
C28 C 0.4650(3) 0.3479(3) 0.3403(2) 0.0226(6) Uani 1 1 d . . .
H28A H 0.4499 0.3511 0.4098 0.027 Uiso 1 1 calc R . .
C29 C 0.1977(3) 0.2942(3) 0.4212(2) 0.0192(6) Uani 1 1 d . . .
C30 C 0.1528(3) 0.1582(3) 0.3917(2) 0.0217(6) Uani 1 1 d . . .
H30A H 0.1268 0.1195 0.3225 0.026 Uiso 1 1 calc R . .
C31 C 0.1461(3) 0.0797(3) 0.4632(3) 0.0268(7) Uani 1 1 d . . .
H31A H 0.1165 -0.0127 0.4426 0.032 Uiso 1 1 calc R . .
C32 C 0.1825(3) 0.1357(3) 0.5649(3) 0.0295(7) Uani 1 1 d . . .
H32A H 0.1776 0.0815 0.6137 0.035 Uiso 1 1 calc R . .
C33 C 0.2254(3) 0.2694(3) 0.5948(2) 0.0293(7) Uani 1 1 d . . .
H33A H 0.2496 0.3077 0.6644 0.035 Uiso 1 1 calc R . .
C34 C 0.2337(3) 0.3491(3) 0.5232(2) 0.0244(7) Uani 1 1 d . . .
H34A H 0.2640 0.4414 0.5442 0.029 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 P1 101.44(3) . . ?
S1 Ru1 S2 86.08(3) . . ?
P1 Ru1 S2 89.10(3) . . ?
S1 Ru1 S3 167.25(3) . . ?
P1 Ru1 S3 91.25(3) . . ?
S2 Ru1 S3 95.48(3) . . ?
S1 Ru1 S4 88.65(3) . . ?
P1 Ru1 S4 111.64(3) . . ?
S2 Ru1 S4 159.24(3) . . ?
S3 Ru1 S4 85.45(3) . . ?
C29 P1 C17 105.51(14) . . ?
C29 P1 C23 101.31(13) . . ?
C17 P1 C23 103.64(13) . . ?
C29 P1 Ru1 113.68(10) . . ?
C17 P1 Ru1 113.60(9) . . ?
C23 P1 Ru1 117.58(10) . . ?
C1 S1 Ru1 105.71(12) . . ?
C2 S2 Ru1 106.51(11) . . ?
C3 S3 Ru1 106.44(11) . . ?
C4 S4 Ru1 107.10(10) . . ?
C2 C1 S1 122.2(3) . . ?
C2 C1 H1A 118.9 . . ?
S1 C1 H1A 118.9 . . ?
C1 C2 C11 124.1(3) . . ?
C1 C2 S2 118.7(2) . . ?
C11 C2 S2 117.3(2) . . ?
C4 C3 S3 122.5(2) . . ?
C4 C3 H3A 118.8 . . ?
S3 C3 H3A 118.8 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 S4 118.1(2) . . ?
C5 C4 S4 120.1(2) . . ?
C10 C5 C6 118.4(3) . . ?
C10 C5 C4 121.4(3) . . ?
C6 C5 C4 120.1(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 H10A 120.0 . . ?
C5 C10 H10A 120.0 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C2 121.6(3) . . ?
C12 C11 C2 119.3(3) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 P1 121.2(2) . . ?
C18 C17 P1 119.8(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P1 119.1(2) . . ?
C24 C23 P1 122.1(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 123.0(2) . . ?
C30 C29 P1 117.7(2) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C29 C34 C33 120.4(3) . . ?
C29 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
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
Ru1 S1 2.2671(8) . ?
Ru1 P1 2.2700(7) . ?
Ru1 S2 2.2716(7) . ?
Ru1 S3 2.2731(8) . ?
Ru1 S4 2.2871(7) . ?
P1 C29 1.829(3) . ?
P1 C17 1.831(3) . ?
P1 C23 1.840(3) . ?
S1 C1 1.697(3) . ?
S2 C2 1.716(3) . ?
S3 C3 1.692(3) . ?
S4 C4 1.717(3) . ?
C1 C2 1.368(4) . ?
C1 H1A 0.9500 . ?
C2 C11 1.490(4) . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.492(4) . ?
C5 C10 1.403(4) . ?
C5 C6 1.403(5) . ?
C6 C7 1.390(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.394(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.391(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.399(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.397(4) . ?
C17 C18 1.398(4) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.394(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.392(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.392(4) . ?
C29 C30 1.397(4) . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
