#------------------------------------------------------------------------------
#$Date: 2015-09-26 05:02:37 +0300 (Sat, 26 Sep 2015) $
#$Revision: 158329 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/10/2241075.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_2241075
loop_
_publ_author_name
'Stíbal, David'
'Süss-Fink, Georg'
'Therrien, Bruno'
_publ_section_title
;
 Crystal structure of
 bis[μ-(4-methoxyphenyl)methanethiolato-κ²S:S]bis[chlorido(η⁶-1-isopropyl-4-methylbenzene)ruthenium(II)]
 chloroform disolvate
;
_journal_coeditor_code           WM5217
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1216
_journal_page_last               1218
_journal_paper_doi               10.1107/S2056989015017399
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru2 (C8 H9 O S)2 Cl2 (C10 H14)2], 2C H Cl3'
_chemical_formula_moiety         'C36 H46 Cl2 O2 Ru2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H48 Cl8 O2 Ru2 S2'
_chemical_formula_weight         1086.62
_chemical_name_systematic
;
Bis[μ-(4-methoxyphenyl)methanethiolato-κ²S:S]\
bis[chlorido(η⁶-1-isopropyl-4-methylbenzene)ruthenium(II)]
chloroform disolvate
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.75(3)
_cell_angle_beta                 95.58(3)
_cell_angle_gamma                98.51(3)
_cell_formula_units_Z            1
_cell_length_a                   10.034(2)
_cell_length_b                   10.070(2)
_cell_length_c                   12.124(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.05
_cell_volume                     1101.2(5)
_computing_cell_refinement
;
CELL (IPDS Software; Stoe & Cie, 2000)
;
_computing_data_collection
;
EXPOSE (IPDS Software; Stoe & Cie, 2000)
;
_computing_data_reduction
;
INTEGRATE (IPDS Software; Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_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            13000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.314
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4504
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5217sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.2(4)
_cod_database_code               2241075
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_occupancy
C C1 0.7926(3) 0.4925(4) -0.0177(3) 0.0255(6) Uani d 1
H H1A 0.8508 0.4762 0.0426 0.031 Uiso calc 1
H H1B 0.7565 0.3986 -0.0855 0.031 Uiso calc 1
C C2 0.8739(3) 0.5957(4) -0.0603(3) 0.0247(6) Uani d 1
C C3 0.9603(3) 0.7265(4) 0.0208(3) 0.0282(7) Uani d 1
H H3 0.9717 0.7483 0.1035 0.034 Uiso calc 1
C C4 1.0290(3) 0.8237(4) -0.0184(3) 0.0314(7) Uani d 1
H H4 1.0850 0.9107 0.0376 0.038 Uiso calc 1
C C5 1.0151(3) 0.7924(4) -0.1422(3) 0.0297(7) Uani d 1
C C6 0.9324(3) 0.6622(4) -0.2252(3) 0.0326(7) Uani d 1
H H6 0.9230 0.6397 -0.3079 0.039 Uiso calc 1
C C7 0.8633(3) 0.5650(4) -0.1833(3) 0.0303(7) Uani d 1
H H17 0.8086 0.4771 -0.2393 0.036 Uiso calc 1
C C8 1.0626(4) 0.8763(5) -0.2960(4) 0.0471(10) Uani d 1
H H8A 1.0848 0.7849 -0.3464 0.071 Uiso calc 1
H H8B 1.1185 0.9558 -0.3056 0.071 Uiso calc 1
H H8C 0.9679 0.8746 -0.3195 0.071 Uiso calc 1
C C9 0.2694(4) 0.9102(5) 0.3930(4) 0.0423(9) Uani d 1
H H9 0.3270 0.8367 0.3788 0.051 Uiso calc 1
C C10 0.5851(3) 0.3518(4) 0.2545(3) 0.0260(7) Uani d 1
C C11 0.4405(4) 0.2937(4) 0.2169(3) 0.0294(7) Uani d 1
H H11 0.3833 0.3152 0.2747 0.035 Uiso calc 1
C C12 0.3845(3) 0.2066(4) 0.0967(3) 0.0273(7) Uani d 1
H H12 0.2906 0.1703 0.0758 0.033 Uiso calc 1
C C13 0.4679(3) 0.1709(3) 0.0033(3) 0.0242(6) Uani d 1
C C14 0.6104(3) 0.2285(4) 0.0405(3) 0.0247(6) Uani d 1
H H14 0.6674 0.2094 -0.0175 0.030 Uiso calc 1
C C15 0.6681(3) 0.3150(4) 0.1645(3) 0.0243(6) Uani d 1
H H15 0.7624 0.3478 0.1864 0.029 Uiso calc 1
C C16 0.6405(4) 0.4500(5) 0.3870(3) 0.0371(8) Uani d 1
H H16 0.5723 0.5092 0.4176 0.044 Uiso calc 1
C C17 0.7731(5) 0.5567(5) 0.4064(4) 0.0516(11) Uani d 1
H H17A 0.8449 0.5032 0.3844 0.077 Uiso calc 1
H H17B 0.7962 0.6241 0.4902 0.077 Uiso calc 1
H H17C 0.7621 0.6105 0.3569 0.077 Uiso calc 1
C C18 0.6510(5) 0.3546(6) 0.4589(4) 0.0528(12) Uani d 1
H H18A 0.5627 0.2956 0.4491 0.079 Uiso calc 1
H H18B 0.6824 0.4168 0.5433 0.079 Uiso calc 1
H H18C 0.7144 0.2918 0.4293 0.079 Uiso calc 1
C C19 0.4071(4) 0.0830(4) -0.1272(3) 0.0360(8) Uani d 1
H H19A 0.4595 0.1167 -0.1768 0.054 Uiso calc 1
H H19B 0.3145 0.0947 -0.1409 0.054 Uiso calc 1
H H19C 0.4081 -0.0189 -0.1477 0.054 Uiso calc 1
O O1 1.0868(3) 0.8961(3) -0.1727(3) 0.0419(6) Uani d 1
S S1 0.65082(7) 0.57453(8) 0.04876(7) 0.02020(15) Uani d 1
Cl Cl1 0.46757(8) 0.64213(9) 0.25227(7) 0.02648(16) Uani d 1
Cl Cl2 0.33078(13) 1.05269(14) 0.53676(10) 0.0565(3) Uani d 1
Cl Cl3 0.09992(13) 0.82576(14) 0.38522(11) 0.0576(3) Uani d 1
Cl Cl4 0.27665(14) 0.97961(17) 0.28011(11) 0.0623(3) Uani d 1
Ru Ru1 0.50634(2) 0.41162(3) 0.10619(2) 0.01824(7) Uani d 1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 S1 . . 108.8(2)
C2 C1 H1A . . 109.9
S1 C1 H1A . . 109.9
C2 C1 H1B . . 109.9
S1 C1 H1B . . 109.9
H1A C1 H1B . . 108.3
C7 C2 C3 . . 117.4(3)
C7 C2 C1 . . 120.7(3)
C3 C2 C1 . . 121.9(3)
C4 C3 C2 . . 121.6(3)
C4 C3 H3 . . 119.2
C2 C3 H3 . . 119.2
C3 C4 C5 . . 120.3(3)
C3 C4 H4 . . 119.9
C5 C4 H4 . . 119.9
O1 C5 C6 . . 124.3(3)
O1 C5 C4 . . 116.1(3)
C6 C5 C4 . . 119.6(3)
C5 C6 C7 . . 119.2(3)
C5 C6 H6 . . 120.4
C7 C6 H6 . . 120.4
C2 C7 C6 . . 121.9(3)
C2 C7 H17 . . 119.0
C6 C7 H17 . . 119.0
O1 C8 H8A . . 109.5
O1 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
O1 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
Cl2 C9 Cl3 . . 110.4(2)
Cl2 C9 Cl4 . . 110.0(2)
Cl3 C9 Cl4 . . 109.8(2)
Cl2 C9 H9 . . 108.8
Cl3 C9 H9 . . 108.8
Cl4 C9 H9 . . 108.8
C15 C10 C11 . . 117.4(3)
C15 C10 C16 . . 123.3(3)
C11 C10 C16 . . 119.3(3)
C15 C10 Ru1 . . 70.89(16)
C11 C10 Ru1 . . 70.12(16)
C16 C10 Ru1 . . 129.3(2)
C12 C11 C10 . . 121.5(3)
C12 C11 Ru1 . . 71.54(17)
C10 C11 Ru1 . . 71.86(17)
C12 C11 H11 . . 119.2
C10 C11 H11 . . 119.2
Ru1 C11 H11 . . 130.0
C11 C12 C13 . . 121.6(3)
C11 C12 Ru1 . . 71.71(19)
C13 C12 Ru1 . . 71.44(17)
C11 C12 H12 . . 119.2
C13 C12 H12 . . 119.2
Ru1 C12 H12 . . 130.4
C14 C13 C12 . . 116.8(3)
C14 C13 C19 . . 121.5(3)
C12 C13 C19 . . 121.7(3)
C14 C13 Ru1 . . 69.78(18)
C12 C13 Ru1 . . 70.38(18)
C19 C13 Ru1 . . 128.3(2)
C13 C14 C15 . . 121.5(3)
C13 C14 Ru1 . . 72.46(17)
C15 C14 Ru1 . . 72.23(17)
C13 C14 H14 . . 119.3
C15 C14 H14 . . 119.3
Ru1 C14 H14 . . 128.4
C10 C15 C14 . . 121.1(3)
C10 C15 Ru1 . . 72.04(17)
C14 C15 Ru1 . . 69.85(16)
C10 C15 H15 . . 119.4
C14 C15 H15 . . 119.4
Ru1 C15 H15 . . 131.6
C17 C16 C10 . . 113.6(3)
C17 C16 C18 . . 112.9(4)
C10 C16 C18 . . 109.4(4)
C17 C16 H16 . . 106.9
C10 C16 H16 . . 106.9
C18 C16 H16 . . 106.9
C16 C17 H17A . . 109.5
C16 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C16 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C16 C18 H18A . . 109.5
C16 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C16 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C13 C19 H19A . . 109.5
C13 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C13 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C5 O1 C8 . . 117.6(3)
C1 S1 Ru1 . . 111.36(10)
C1 S1 Ru1 . 2_665 109.65(11)
Ru1 S1 Ru1 . 2_665 100.03(4)
C14 Ru1 C12 . . 67.73(12)
C14 Ru1 C11 . . 79.89(12)
C12 Ru1 C11 . . 36.75(14)
C14 Ru1 C15 . . 37.92(12)
C12 Ru1 C15 . . 79.44(12)
C11 Ru1 C15 . . 67.08(12)
C14 Ru1 C13 . . 37.76(12)
C12 Ru1 C13 . . 38.17(12)
C11 Ru1 C13 . . 68.07(13)
C15 Ru1 C13 . . 68.35(13)
C14 Ru1 C10 . . 68.23(12)
C12 Ru1 C10 . . 67.85(13)
C11 Ru1 C10 . . 38.02(13)
C15 Ru1 C10 . . 37.08(11)
C13 Ru1 C10 . . 81.53(13)
C14 Ru1 S1 . . 96.92(8)
C12 Ru1 S1 . . 159.60(10)
C11 Ru1 S1 . . 157.71(10)
C15 Ru1 S1 . . 96.80(8)
C13 Ru1 S1 . . 121.79(9)
C10 Ru1 S1 . . 120.29(9)
C14 Ru1 S1 . 2_665 113.67(9)
C12 Ru1 S1 . 2_665 93.66(9)
C11 Ru1 S1 . 2_665 121.67(10)
C15 Ru1 S1 . 2_665 151.25(9)
C13 Ru1 S1 . 2_665 88.92(9)
C10 Ru1 S1 . 2_665 159.68(9)
S1 Ru1 S1 . 2_665 79.97(4)
C14 Ru1 Cl1 . . 155.31(10)
C12 Ru1 Cl1 . . 117.94(9)
C11 Ru1 Cl1 . . 92.05(10)
C15 Ru1 Cl1 . . 117.51(10)
C13 Ru1 Cl1 . . 155.93(9)
C10 Ru1 Cl1 . . 91.04(9)
S1 Ru1 Cl1 . . 81.71(4)
S1 Ru1 Cl1 2_665 . 90.48(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.503(4)
C1 S1 . 1.847(3)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 C7 . 1.391(5)
C2 C3 . 1.396(5)
C3 C4 . 1.372(5)
C3 H3 . 0.9300
C4 C5 . 1.397(5)
C4 H4 . 0.9300
C5 O1 . 1.369(4)
C5 C6 . 1.384(5)
C6 C7 . 1.396(5)
C6 H6 . 0.9300
C7 H17 . 0.9300
C8 O1 . 1.421(5)
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 Cl2 . 1.752(4)
C9 Cl3 . 1.761(5)
C9 Cl4 . 1.764(4)
C9 H9 . 0.9800
C10 C15 . 1.406(4)
C10 C11 . 1.438(5)
C10 C16 . 1.517(5)
C10 Ru1 . 2.219(3)
C11 C12 . 1.384(5)
C11 Ru1 . 2.196(3)
C11 H11 . 0.9300
C12 C13 . 1.439(5)
C12 Ru1 . 2.194(3)
C12 H12 . 0.9300
C13 C14 . 1.418(5)
C13 C19 . 1.492(5)
C13 Ru1 . 2.208(3)
C14 C15 . 1.422(5)
C14 Ru1 . 2.173(3)
C14 H14 . 0.9300
C15 Ru1 . 2.204(3)
C15 H15 . 0.9300
C16 C17 . 1.517(6)
C16 C18 . 1.534(5)
C16 H16 . 0.9800
C17 H17A . 0.9600
C17 H17B . 0.9600
C17 H17C . 0.9600
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
C19 H19A . 0.9600
C19 H19B . 0.9600
C19 H19C . 0.9600
S1 Ru1 . 2.3778(10)
S1 Ru1 2_665 2.3931(10)
Cl1 Ru1 . 2.4284(12)
Ru1 S1 2_665 2.3931(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9 Cl1 . 0.98 2.66 3.583(4) 156.5
C8 H8C Cl4 2_675 0.96 3.03 3.886(5) 149.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
S1 C1 C2 C7 . -105.6(3)
S1 C1 C2 C3 . 73.2(3)
C7 C2 C3 C4 . 2.1(5)
C1 C2 C3 C4 . -176.7(3)
C2 C3 C4 C5 . -0.9(5)
C3 C4 C5 O1 . 179.6(3)
C3 C4 C5 C6 . -0.5(5)
O1 C5 C6 C7 . -179.6(3)
C4 C5 C6 C7 . 0.6(5)
C3 C2 C7 C6 . -2.0(5)
C1 C2 C7 C6 . 176.8(3)
C5 C6 C7 C2 . 0.7(5)
C15 C10 C11 C12 . -0.8(4)
C16 C10 C11 C12 . 178.4(3)
Ru1 C10 C11 C12 . 53.7(3)
C15 C10 C11 Ru1 . -54.6(2)
C16 C10 C11 Ru1 . 124.7(3)
C10 C11 C12 C13 . -0.5(5)
Ru1 C11 C12 C13 . 53.3(3)
C10 C11 C12 Ru1 . -53.9(3)
C11 C12 C13 C14 . 0.3(4)
Ru1 C12 C13 C14 . 53.8(2)
C11 C12 C13 C19 . -177.0(3)
Ru1 C12 C13 C19 . -123.6(3)
C11 C12 C13 Ru1 . -53.5(3)
C12 C13 C14 C15 . 1.2(4)
C19 C13 C14 C15 . 178.6(3)
Ru1 C13 C14 C15 . 55.3(2)
C12 C13 C14 Ru1 . -54.1(2)
C19 C13 C14 Ru1 . 123.3(3)
C11 C10 C15 C14 . 2.4(4)
C16 C10 C15 C14 . -176.8(3)
Ru1 C10 C15 C14 . -51.8(3)
C11 C10 C15 Ru1 . 54.2(2)
C16 C10 C15 Ru1 . -125.0(3)
C13 C14 C15 C10 . -2.7(4)
Ru1 C14 C15 C10 . 52.8(3)
C13 C14 C15 Ru1 . -55.4(2)
C15 C10 C16 C17 . 25.9(5)
C11 C10 C16 C17 . -153.3(3)
Ru1 C10 C16 C17 . -65.9(4)
C15 C10 C16 C18 . -101.2(4)
C11 C10 C16 C18 . 79.6(4)
Ru1 C10 C16 C18 . 167.0(3)
C6 C5 O1 C8 . 7.4(5)
C4 C5 O1 C8 . -172.7(3)
C2 C1 S1 Ru1 . 175.94(19)
C2 C1 S1 Ru1 2_665 66.2(2)

_cod_database_fobs_code 2241075
