#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312851.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_4312851
loop_
_publ_author_name
'Richard Y. C. Shin'
'Martin A. Bennett'
'Lai Yoong Goh'
'Wei Chen'
'David C. R. Hockless'
'Weng Kee Leong'
'Kazushi Mashima'
'Anthony C. Willis'
_publ_section_title
;
 Arene-Ruthenium Complexes of an Acyclic Thiolate-Thioether and Tridentate
 Thioether Derivatives Resulting from Ring-Closure Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              96
_journal_page_last               106
_journal_paper_doi               10.1021/ic0203419
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Ru(CCH~3~)~6~{S~3~(CH~2~)~4~}
_chemical_formula_sum            'C16 H26 Ru S3'
_chemical_formula_weight         415.62
_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                 94.98(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.678(2)
_cell_length_b                   10.247(2)
_cell_length_c                   15.5890(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      21.5
_cell_volume                     1699.3(5)
_computing_cell_refinement       'MSC/AFC software program'
_computing_data_collection
;
MSC/AFC diffractometer control software program
;
_computing_data_reduction        teXsan
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3191
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+0.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2335
_reflns_number_total             3019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203419_1.cif
_cod_data_source_block           lyg2=complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.7876P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.7876P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312851
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.76610(3) 0.22625(3) 0.400304(16) 0.02691(10) Uani 1 d . . .
S1 S 0.60841(9) 0.36573(10) 0.44131(6) 0.0410(2) Uani 1 d . . .
S2 S 0.61545(10) 0.16280(12) 0.28598(7) 0.0493(3) Uani 1 d . . .
S3 S 0.83306(9) 0.40801(10) 0.32086(6) 0.0391(2) Uani 1 d . . .
C1 C 0.5005(4) 0.2901(4) 0.2802(3) 0.0618(14) Uani 1 d . . .
H1A H 0.5317 0.3635 0.2489 0.074 Uiso 1 calc R . .
H1B H 0.4243 0.2590 0.2483 0.074 Uiso 1 calc R . .
C2 C 0.4697(4) 0.3357(5) 0.3678(3) 0.0586(12) Uani 1 d . . .
H2A H 0.4182 0.2702 0.3927 0.070 Uiso 1 calc R . .
H2B H 0.4208 0.4154 0.3613 0.070 Uiso 1 calc R . .
C3 C 0.6516(4) 0.5278(4) 0.4085(3) 0.0544(11) Uani 1 d . . .
H3A H 0.5767 0.5818 0.4026 0.065 Uiso 1 calc R . .
H3B H 0.7089 0.5656 0.4534 0.065 Uiso 1 calc R . .
C4 C 0.7123(4) 0.5306(4) 0.3257(3) 0.0462(10) Uani 1 d . . .
H4A H 0.7490 0.6161 0.3186 0.055 Uiso 1 calc R . .
H4B H 0.6485 0.5172 0.2783 0.055 Uiso 1 calc R . .
C5 C 0.9573(3) 0.2220(4) 0.4746(2) 0.0321(8) Uani 1 d . . .
C6 C 0.8650(4) 0.2120(4) 0.5331(2) 0.0353(8) Uani 1 d . . .
C7 C 0.7711(3) 0.1114(4) 0.5224(2) 0.0360(8) Uani 1 d . . .
C8 C 0.7720(3) 0.0217(4) 0.4526(2) 0.0365(8) Uani 1 d . . .
C9 C 0.8634(3) 0.0360(4) 0.3911(2) 0.0349(8) Uani 1 d . . .
C10 C 0.9554(3) 0.1350(3) 0.4015(2) 0.0330(8) Uani 1 d . . .
C11 C 1.0582(4) 0.3250(4) 0.4838(3) 0.0470(10) Uani 1 d . . .
H11A H 1.0555 0.3684 0.5382 0.070 Uiso 1 calc R . .
H11B H 1.0444 0.3874 0.4380 0.070 Uiso 1 calc R . .
H11C H 1.1389 0.2848 0.4811 0.070 Uiso 1 calc R . .
C12 C 0.8619(4) 0.3039(4) 0.6081(2) 0.0526(11) Uani 1 d . . .
H12A H 0.8795 0.2565 0.6608 0.079 Uiso 1 calc R . .
H12B H 0.7802 0.3431 0.6072 0.079 Uiso 1 calc R . .
H12C H 0.9241 0.3707 0.6040 0.079 Uiso 1 calc R . .
C13 C 0.6752(4) 0.1013(5) 0.5873(3) 0.0570(12) Uani 1 d . . .
H13A H 0.6219 0.0273 0.5740 0.085 Uiso 1 calc R . .
H13B H 0.6251 0.1792 0.5855 0.085 Uiso 1 calc R . .
H13C H 0.7172 0.0911 0.6439 0.085 Uiso 1 calc R . .
C14 C 0.6746(4) -0.0842(4) 0.4396(3) 0.0560(12) Uani 1 d . . .
H14A H 0.6298 -0.0914 0.4902 0.084 Uiso 1 calc R . .
H14B H 0.7151 -0.1656 0.4294 0.084 Uiso 1 calc R . .
H14C H 0.6167 -0.0630 0.3910 0.084 Uiso 1 calc R . .
C15 C 0.8601(4) -0.0566(4) 0.3151(3) 0.0527(11) Uani 1 d . . .
H15A H 0.9075 -0.0201 0.2714 0.079 Uiso 1 calc R . .
H15B H 0.7746 -0.0695 0.2923 0.079 Uiso 1 calc R . .
H15C H 0.8960 -0.1388 0.3336 0.079 Uiso 1 calc R . .
C16 C 1.0537(4) 0.1517(4) 0.3384(3) 0.0457(10) Uani 1 d . . .
H16A H 1.1322 0.1166 0.3627 0.069 Uiso 1 calc R . .
H16B H 1.0638 0.2428 0.3264 0.069 Uiso 1 calc R . .
H16C H 1.0276 0.1064 0.2860 0.069 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
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'
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
C9 Ru C10 37.03(13) . . ?
C9 Ru C7 67.41(13) . . ?
C10 Ru C7 79.47(13) . . ?
C9 Ru C6 79.45(13) . . ?
C10 Ru C6 67.10(13) . . ?
C7 Ru C6 37.43(13) . . ?
C9 Ru C8 37.44(13) . . ?
C10 Ru C8 66.96(13) . . ?
C7 Ru C8 37.08(13) . . ?
C6 Ru C8 66.97(13) . . ?
C9 Ru C5 66.95(13) . . ?
C10 Ru C5 37.59(12) . . ?
C7 Ru C5 66.39(13) . . ?
C6 Ru C5 36.32(13) . . ?
C8 Ru C5 78.49(13) . . ?
C9 Ru S1 155.00(10) . . ?
C10 Ru S1 158.28(10) . . ?
C7 Ru S1 93.07(10) . . ?
C6 Ru S1 94.60(10) . . ?
C8 Ru S1 117.95(10) . . ?
C5 Ru S1 120.79(9) . . ?
C9 Ru S3 119.34(10) . . ?
C10 Ru S3 91.10(10) . . ?
C7 Ru S3 150.36(10) . . ?
C6 Ru S3 113.09(10) . . ?
C8 Ru S3 156.63(10) . . ?
C5 Ru S3 89.02(10) . . ?
S1 Ru S3 85.41(4) . . y
C9 Ru S2 90.08(10) . . ?
C10 Ru S2 116.41(10) . . ?
C7 Ru S2 117.23(10) . . ?
C6 Ru S2 154.66(11) . . ?
C8 Ru S2 90.72(10) . . ?
C5 Ru S2 154.00(10) . . ?
S1 Ru S2 85.18(4) . . y
S3 Ru S2 92.18(4) . . y
C3 S1 C2 101.0(2) . . ?
C3 S1 Ru 106.05(14) . . ?
C2 S1 Ru 106.88(16) . . ?
C1 S2 Ru 104.72(15) . . ?
C4 S3 Ru 105.93(13) . . ?
C2 C1 S2 112.5(3) . . ?
C1 C2 S1 113.2(3) . . ?
C4 C3 S1 113.7(3) . . ?
C3 C4 S3 112.8(3) . . ?
C6 C5 C10 120.3(3) . . ?
C6 C5 C11 121.7(3) . . ?
C10 C5 C11 117.9(3) . . ?
C6 C5 Ru 71.3(2) . . ?
C10 C5 Ru 69.99(19) . . ?
C11 C5 Ru 130.0(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 C12 121.6(4) . . ?
C7 C6 C12 118.5(3) . . ?
C5 C6 Ru 72.35(19) . . ?
C7 C6 Ru 70.91(19) . . ?
C12 C6 Ru 129.4(3) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C13 121.3(4) . . ?
C6 C7 C13 118.7(3) . . ?
C8 C7 Ru 71.93(19) . . ?
C6 C7 Ru 71.66(19) . . ?
C13 C7 Ru 129.9(3) . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 C14 121.1(4) . . ?
C9 C8 C14 119.1(4) . . ?
C7 C8 Ru 71.0(2) . . ?
C9 C8 Ru 70.2(2) . . ?
C14 C8 Ru 128.8(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 C15 120.6(3) . . ?
C8 C9 C15 119.2(3) . . ?
C10 C9 Ru 71.7(2) . . ?
C8 C9 Ru 72.3(2) . . ?
C15 C9 Ru 128.4(3) . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 C16 121.5(3) . . ?
C5 C10 C16 118.8(3) . . ?
C9 C10 Ru 71.2(2) . . ?
C5 C10 Ru 72.42(19) . . ?
C16 C10 Ru 129.0(2) . . ?
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
Ru C9 2.219(4) . y
Ru C10 2.226(3) . y
Ru C7 2.235(3) . y
Ru C6 2.245(3) . y
Ru C8 2.248(4) . y
Ru C5 2.258(3) . y
Ru S1 2.3396(10) . y
Ru S3 2.3807(10) . y
Ru S2 2.3851(10) . y
S1 C3 1.809(4) . y
S1 C2 1.818(4) . y
S2 C1 1.788(5) . y
S3 C4 1.807(4) . y
C1 C2 1.506(7) . y
C3 C4 1.494(6) . y
C5 C6 1.403(5) . y
C5 C10 1.445(5) . y
C5 C11 1.506(5) . y
C6 C7 1.438(5) . y
C6 C12 1.504(5) . y
C7 C8 1.425(5) . y
C7 C13 1.505(5) . y
C8 C9 1.434(5) . y
C8 C14 1.504(5) . y
C9 C10 1.412(5) . y
C9 C15 1.515(5) . y
C10 C16 1.509(5) . y
