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#$Date: 2022-07-23 03:22:38 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276845 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710773.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_7710773
loop_
_publ_author_name
'Taimisto, Marjaana'
'Bajorek, Tom'
'Rautiainen, J. Mikko'
'Pakkanen, Tapani A.'
'Oilunkaniemi, Raija'
'Laitinen, Risto S.'
_publ_section_title
;
 Experimental and computational investigation on the formation pathway of
 [RuCl₂(CO)₂(ERR')₂] (E = S, Se, Te; R,
 R' = Me, Ph) from [RuCl₂(CO)₃]₂ and
 ERR'.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02018a
_journal_year                    2022
_chemical_formula_sum            'C16 H16 Cl2 O2 Ru S2'
_chemical_formula_weight         476.38
_chemical_name_systematic
;
Dicarbonyldichloridobis(methylphenylsulfane)ruthenium
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.891(2)
_cell_length_b                   12.172(2)
_cell_length_c                   30.653(6)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.735
_cell_volume                     3690.4(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13561
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.735
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichoromethane/hexane'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.940
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+8.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             3439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02018a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7710773
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22681(3) 0.95315(3) 0.13782(2) 0.01947(12) Uani 1 1 d . . . . .
Cl1 Cl 0.12837(11) 1.11205(9) 0.10243(4) 0.0308(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38302(10) 1.07165(8) 0.17617(4) 0.0292(3) Uani 1 1 d . . . . .
S1 S 0.39179(10) 0.92812(8) 0.08090(3) 0.0219(2) Uani 1 1 d . . . . .
S2 S 0.06647(11) 0.99761(10) 0.19284(4) 0.0330(3) Uani 1 1 d . . . . .
O1 O 0.0301(3) 0.8097(3) 0.08915(11) 0.0352(8) Uani 1 1 d . . . . .
O2 O 0.3553(3) 0.7748(2) 0.19164(11) 0.0340(7) Uani 1 1 d . . . . .
C1 C 0.1050(4) 0.8620(3) 0.10791(14) 0.0248(9) Uani 1 1 d . . . . .
C2 C 0.3050(4) 0.8380(3) 0.16978(14) 0.0235(9) Uani 1 1 d . . . . .
C111 C 0.3083(4) 0.8916(3) 0.03104(13) 0.0204(8) Uani 1 1 d . . . . .
C112 C 0.2172(4) 0.9619(3) 0.01057(16) 0.0297(10) Uani 1 1 d . . . . .
H112 H 0.197284 1.031655 0.022904 0.036 Uiso 1 1 calc R U . . .
C113 C 0.1563(5) 0.9297(4) -0.02751(15) 0.0314(10) Uani 1 1 d . . . . .
H113 H 0.094172 0.977400 -0.041608 0.038 Uiso 1 1 calc R U . . .
C114 C 0.1849(4) 0.8280(4) -0.04559(14) 0.0271(9) Uani 1 1 d . . . . .
H114 H 0.142791 0.806330 -0.072088 0.032 Uiso 1 1 calc R U . . .
C115 C 0.2743(4) 0.7582(4) -0.02513(15) 0.0286(10) Uani 1 1 d . . . . .
H115 H 0.292712 0.688036 -0.037319 0.034 Uiso 1 1 calc R U . . .
C116 C 0.3377(4) 0.7901(3) 0.01320(15) 0.0262(9) Uani 1 1 d . . . . .
H116 H 0.400649 0.742620 0.027056 0.031 Uiso 1 1 calc R U . . .
C121 C 0.4578(5) 1.0614(4) 0.06765(17) 0.0345(11) Uani 1 1 d . . . . .
H12A H 0.518923 1.055300 0.042615 0.052 Uiso 1 1 calc R U . . .
H12B H 0.507376 1.090691 0.092758 0.052 Uiso 1 1 calc R U . . .
H12C H 0.382999 1.110910 0.060347 0.052 Uiso 1 1 calc R U . . .
C211 C -0.0763(4) 0.9097(4) 0.18426(15) 0.0297(10) Uani 1 1 d . . . . .
C212 C -0.1761(5) 0.9529(4) 0.15747(18) 0.0410(12) Uani 1 1 d . . . . .
H212 H -0.167954 1.025697 0.146606 0.049 Uiso 1 1 calc R U . . .
C213 C -0.2875(5) 0.8900(5) 0.1466(2) 0.0526(16) Uani 1 1 d . . . . .
H213 H -0.354432 0.919029 0.127603 0.063 Uiso 1 1 calc R U . . .
C214 C -0.3019(6) 0.7848(5) 0.1633(2) 0.0560(17) Uani 1 1 d . . . . .
H214 H -0.380130 0.742343 0.157073 0.067 Uiso 1 1 calc R U . . .
C215 C -0.2008(6) 0.7436(4) 0.1891(2) 0.0511(15) Uani 1 1 d . . . . .
H215 H -0.208794 0.670772 0.199885 0.061 Uiso 1 1 calc R U . . .
C216 C -0.0884(5) 0.8038(4) 0.19989(18) 0.0430(13) Uani 1 1 d . . . . .
H216 H -0.019904 0.772983 0.217850 0.052 Uiso 1 1 calc R U . . .
C221 C 0.1299(5) 0.9522(5) 0.24471(16) 0.0506(15) Uani 1 1 d . . . . .
H21A H 0.063580 0.969029 0.267514 0.076 Uiso 1 1 calc R U . . .
H21B H 0.215034 0.989973 0.251138 0.076 Uiso 1 1 calc R U . . .
H21C H 0.145530 0.872700 0.243781 0.076 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 94.46(18) . . ?
C1 Ru1 S2 93.04(13) . . ?
C2 Ru1 S2 94.29(13) . . ?
C1 Ru1 S1 90.35(13) . . ?
C2 Ru1 S1 90.25(13) . . ?
S2 Ru1 S1 174.11(4) . . ?
C1 Ru1 Cl2 179.64(14) . . ?
C2 Ru1 Cl2 85.90(12) . . ?
S2 Ru1 Cl2 86.88(4) . . ?
S1 Ru1 Cl2 89.70(4) . . ?
C1 Ru1 Cl1 89.74(13) . . ?
C2 Ru1 Cl1 174.79(13) . . ?
S2 Ru1 Cl1 82.40(4) . . ?
S1 Ru1 Cl1 92.80(4) . . ?
Cl2 Ru1 Cl1 89.90(4) . . ?
C111 S1 C121 101.5(2) . . ?
C111 S1 Ru1 109.69(13) . . ?
C121 S1 Ru1 107.21(17) . . ?
C211 S2 C221 102.8(2) . . ?
C211 S2 Ru1 106.60(15) . . ?
C221 S2 Ru1 108.96(18) . . ?
O1 C1 Ru1 177.8(4) . . ?
O2 C2 Ru1 174.2(4) . . ?
C116 C111 C112 120.5(4) . . ?
C116 C111 S1 117.5(3) . . ?
C112 C111 S1 122.0(3) . . ?
C113 C112 C111 119.5(4) . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C112 C113 C114 120.5(4) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 120.0(4) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.2(4) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 119.4(4) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
S1 C121 H12A 109.5 . . ?
S1 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
S1 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C216 C211 C212 119.8(4) . . ?
C216 C211 S2 125.1(4) . . ?
C212 C211 S2 114.9(4) . . ?
C213 C212 C211 120.0(5) . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C212 C213 C214 120.3(5) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C215 C214 C213 118.4(5) . . ?
C215 C214 H214 120.8 . . ?
C213 C214 H214 120.8 . . ?
C214 C215 C216 122.4(5) . . ?
C214 C215 H215 118.8 . . ?
C216 C215 H215 118.8 . . ?
C215 C216 C211 119.0(5) . . ?
C215 C216 H216 120.5 . . ?
C211 C216 H216 120.5 . . ?
S2 C221 H21A 109.5 . . ?
S2 C221 H21B 109.5 . . ?
H21A C221 H21B 109.5 . . ?
S2 C221 H21C 109.5 . . ?
H21A C221 H21C 109.5 . . ?
H21B C221 H21C 109.5 . . ?
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 C1 1.877(4) . ?
Ru1 C2 1.877(5) . ?
Ru1 S2 2.3774(12) . ?
Ru1 S1 2.4084(11) . ?
Ru1 Cl2 2.4186(10) . ?
Ru1 Cl1 2.4219(11) . ?
S1 C111 1.793(4) . ?
S1 C121 1.795(4) . ?
S2 C211 1.791(5) . ?
S2 C221 1.797(5) . ?
O1 C1 1.133(5) . ?
O2 C2 1.135(5) . ?
C111 C116 1.382(6) . ?
C111 C112 1.393(6) . ?
C112 C113 1.371(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.377(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C211 C216 1.381(7) . ?
C211 C212 1.388(7) . ?
C212 C213 1.382(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.387(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.369(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.371(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 H21A 0.9800 . ?
C221 H21B 0.9800 . ?
C221 H21C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C121 S1 C111 C116 129.3(3) . . . . ?
Ru1 S1 C111 C116 -117.6(3) . . . . ?
C121 S1 C111 C112 -50.6(4) . . . . ?
Ru1 S1 C111 C112 62.5(4) . . . . ?
C116 C111 C112 C113 0.1(7) . . . . ?
S1 C111 C112 C113 180.0(4) . . . . ?
C111 C112 C113 C114 0.1(7) . . . . ?
C112 C113 C114 C115 0.4(7) . . . . ?
C113 C114 C115 C116 -1.0(7) . . . . ?
C112 C111 C116 C115 -0.7(6) . . . . ?
S1 C111 C116 C115 179.4(3) . . . . ?
C114 C115 C116 C111 1.2(6) . . . . ?
C221 S2 C211 C216 -29.9(5) . . . . ?
Ru1 S2 C211 C216 84.7(4) . . . . ?
C221 S2 C211 C212 154.1(4) . . . . ?
Ru1 S2 C211 C212 -91.4(4) . . . . ?
C216 C211 C212 C213 0.2(8) . . . . ?
S2 C211 C212 C213 176.4(4) . . . . ?
C211 C212 C213 C214 1.8(8) . . . . ?
C212 C213 C214 C215 -2.8(9) . . . . ?
C213 C214 C215 C216 2.0(9) . . . . ?
C214 C215 C216 C211 -0.1(8) . . . . ?
C212 C211 C216 C215 -1.0(7) . . . . ?
S2 C211 C216 C215 -176.9(4) . . . . ?
