# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2152613'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
Dicarbonyldichloridobis(dimethylselane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Cl2 O2 Ru Se2'
_chemical_formula_weight         446.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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_
_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'

_cell_length_a                   6.9353(14)
_cell_length_b                   10.764(2)
_cell_length_c                   17.208(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1284.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      25.439

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.273
_shelx_estimated_absorpt_T_min   0.324
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4657
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2360
_reflns_number_gt                2308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+5.5958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0124(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2360
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.05444(8) 0.51700(5) 0.84977(3) 0.01663(19) Uani 1 1 d . . . . .
Se1 Se 0.36804(11) 0.56546(8) 0.78607(5) 0.0254(2) Uani 1 1 d . . . . .
Se2 Se -0.22676(11) 0.43508(8) 0.92626(4) 0.0247(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2450(3) 0.5314(2) 0.96762(11) 0.0283(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1484(3) 0.30268(19) 0.82625(12) 0.0290(5) Uani 1 1 d . . . . .
O1 O -0.0628(11) 0.7828(6) 0.8765(4) 0.0380(15) Uani 1 1 d . . . . .
O2 O -0.1721(9) 0.5030(6) 0.7010(3) 0.0320(14) Uani 1 1 d . . . . .
C1 C -0.0172(11) 0.6822(8) 0.8660(4) 0.0230(17) Uani 1 1 d . . . . .
C2 C -0.0863(11) 0.5089(7) 0.7570(4) 0.0216(16) Uani 1 1 d . . . . .
C111 C 0.429(2) 0.7341(11) 0.8124(10) 0.072(4) Uani 1 1 d . . . . .
H11A H 0.548106 0.758930 0.785642 0.108 Uiso 1 1 calc R U . . .
H11B H 0.447835 0.741021 0.868647 0.108 Uiso 1 1 calc R U . . .
H11C H 0.323525 0.788637 0.796181 0.108 Uiso 1 1 calc R U . . .
C112 C 0.3215(19) 0.5910(17) 0.6764(6) 0.071(5) Uani 1 1 d . . . . .
H12A H 0.203886 0.640260 0.669489 0.107 Uiso 1 1 calc R U . . .
H12B H 0.306026 0.510401 0.650623 0.107 Uiso 1 1 calc R U . . .
H12C H 0.431022 0.635294 0.653389 0.107 Uiso 1 1 calc R U . . .
C211 C -0.1115(14) 0.3107(9) 0.9924(6) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.012540 0.341190 1.011889 0.056 Uiso 1 1 calc R U . . .
H21B H -0.091085 0.234287 0.962565 0.056 Uiso 1 1 calc R U . . .
H21C H -0.197493 0.293551 1.036289 0.056 Uiso 1 1 calc R U . . .
C222 C -0.2621(14) 0.5583(10) 1.0075(5) 0.040(2) Uani 1 1 d . . . . .
H22A H -0.350571 0.525705 1.046946 0.060 Uiso 1 1 calc R U . . .
H22B H -0.316163 0.634279 0.984948 0.060 Uiso 1 1 calc R U . . .
H22C H -0.137379 0.577005 1.031567 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.867(9) . ?
Ru1 C2 1.873(8) . ?
Ru1 Cl1 2.425(2) . ?
Ru1 Cl2 2.431(2) . ?
Ru1 Se1 2.4907(10) . ?
Ru1 Se2 2.5126(10) . ?
Se1 C111 1.919(12) . ?
Se1 C112 1.935(10) . ?
Se2 C211 1.930(9) . ?
Se2 C222 1.942(9) . ?
O1 C1 1.142(10) . ?
O2 C2 1.135(10) . ?

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 91.9(3) . . ?
C1 Ru1 Cl1 87.7(2) . . ?
C2 Ru1 Cl1 178.1(2) . . ?
C1 Ru1 Cl2 179.0(2) . . ?
C2 Ru1 Cl2 87.3(2) . . ?
Cl1 Ru1 Cl2 93.08(8) . . ?
C1 Ru1 Se1 95.7(2) . . ?
C2 Ru1 Se1 95.2(2) . . ?
Cl1 Ru1 Se1 83.04(5) . . ?
Cl2 Ru1 Se1 83.76(6) . . ?
C1 Ru1 Se2 92.8(2) . . ?
C2 Ru1 Se2 91.5(2) . . ?
Cl1 Ru1 Se2 90.42(5) . . ?
Cl2 Ru1 Se2 87.84(6) . . ?
Se1 Ru1 Se2 169.04(4) . . ?
C111 Se1 C112 97.6(7) . . ?
C111 Se1 Ru1 106.7(4) . . ?
C112 Se1 Ru1 108.3(4) . . ?
C211 Se2 C222 95.8(4) . . ?
C211 Se2 Ru1 103.3(3) . . ?
C222 Se2 Ru1 103.6(3) . . ?
O1 C1 Ru1 179.2(8) . . ?
O2 C2 Ru1 179.4(7) . . ?


_refine_diff_density_max         0.512
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.104

# start Validation Reply Form
_vrf_PLAT987_shelx               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: TWIN refinement has been performed.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
_refine_special_details          Twin
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpd12
_database_code_depnum_ccdc_archive 'CCDC 2152617'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
Tricarbonyldichlorido(dimethylselane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 Cl2 O3 Ru Se'
_chemical_formula_weight         365.03

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.1101(12)
_cell_length_b                   16.755(3)
_cell_length_c                   10.176(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90
_cell_volume                     1018.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1986
_cell_measurement_theta_min      3.178
_cell_measurement_theta_max      27.480

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.600
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3882
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2305
_reflns_number_gt                1986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0105(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2305
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.11432(5) 0.84297(2) 0.33678(3) 0.01604(15) Uani 1 1 d . . . . .
Se1 Se 0.27425(6) 0.97961(2) 0.29961(4) 0.01857(16) Uani 1 1 d . . . . .
Cl1 Cl -0.10561(16) 0.84523(6) 0.10956(10) 0.0226(2) Uani 1 1 d . . . . .
Cl2 Cl -0.18474(15) 0.90697(7) 0.41886(11) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.4598(5) 0.7537(2) 0.2183(4) 0.0332(7) Uani 1 1 d . . . . .
O2 O 0.4016(5) 0.8549(2) 0.6179(3) 0.0309(7) Uani 1 1 d . . . . .
O3 O -0.1093(5) 0.6874(2) 0.4003(3) 0.0334(7) Uani 1 1 d . . . . .
C1 C 0.3357(7) 0.7895(3) 0.2643(4) 0.0233(9) Uani 1 1 d . . . . .
C2 C 0.2948(7) 0.8480(2) 0.5132(5) 0.0239(9) Uani 1 1 d . . . . .
C3 C -0.0242(6) 0.7437(3) 0.3753(4) 0.0231(9) Uani 1 1 d . . . . .
C111 C 0.0101(7) 1.0418(3) 0.2240(5) 0.0281(10) Uani 1 1 d . . . . .
H11A H 0.055101 1.091397 0.185909 0.042 Uiso 1 1 calc R U . . .
H11B H -0.071274 1.054572 0.294771 0.042 Uiso 1 1 calc R U . . .
H11C H -0.086951 1.010936 0.153223 0.042 Uiso 1 1 calc R U . . .
C121 C 0.3790(7) 0.9669(3) 0.1337(5) 0.0263(10) Uani 1 1 d . . . . .
H12A H 0.260499 0.942820 0.065420 0.040 Uiso 1 1 calc R U . . .
H12B H 0.511140 0.932277 0.149413 0.040 Uiso 1 1 calc R U . . .
H12C H 0.418392 1.019257 0.102375 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.895(4) . ?
Ru1 C2 1.903(5) . ?
Ru1 C3 1.944(5) . ?
Ru1 Cl2 2.4132(11) . ?
Ru1 Cl1 2.4202(13) . ?
Ru1 Se1 2.5483(7) . ?
Se1 C121 1.938(5) . ?
Se1 C111 1.941(4) . ?
O3 C3 1.130(5) . ?
O2 C2 1.133(6) . ?
O1 C1 1.141(5) . ?

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 93.88(19) . . ?
C1 Ru1 C3 92.87(18) . . ?
C2 Ru1 C3 92.23(17) . . ?
C1 Ru1 Cl2 176.50(13) . . ?
C2 Ru1 Cl2 89.16(14) . . ?
C3 Ru1 Cl2 85.27(13) . . ?
C1 Ru1 Cl1 86.27(13) . . ?
C2 Ru1 Cl1 176.16(13) . . ?
C3 Ru1 Cl1 91.59(11) . . ?
Cl2 Ru1 Cl1 90.81(4) . . ?
C1 Ru1 Se1 92.30(13) . . ?
C2 Ru1 Se1 86.29(12) . . ?
C3 Ru1 Se1 174.71(13) . . ?
Cl2 Ru1 Se1 89.63(3) . . ?
Cl1 Ru1 Se1 89.87(3) . . ?
C121 Se1 C111 96.4(2) . . ?
C121 Se1 Ru1 103.73(14) . . ?
C111 Se1 Ru1 103.21(14) . . ?
O3 C3 Ru1 177.5(4) . . ?
O2 C2 Ru1 176.8(4) . . ?
O1 C1 Ru1 175.8(4) . . ?


_refine_diff_density_max         0.892
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.212






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpd6
_database_code_depnum_ccdc_archive 'CCDC 2152614'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_cmpd6               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02063 Ang.
RESPONSE: There are several heavy atoms in the structure.
;
# Added during the CSD deposition process: Wednesday 16 February 2022 03:53 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
Dicarbonyldichloridobis(diphenylselane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Cl2 O2 Ru Se2'
_chemical_formula_weight         694.31

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.4041(13)
_cell_length_b                   17.358(4)
_cell_length_c                   11.699(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.23(3)
_cell_angle_gamma                90
_cell_volume                     1265.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4385
_cell_measurement_theta_min      2.951
_cell_measurement_theta_max      25.989

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.727
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9429
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.909
_reflns_number_total             4494
_reflns_number_gt                4385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.829
_reflns_Friedel_fraction_full    0.835

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1398P)²+1.7608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.85461(13) 0.24201(5) 0.76413(7) 0.0165(3) Uani 1 1 d . . . . .
Se1 Se 0.65966(19) 0.19139(7) 0.56957(10) 0.0205(4) Uani 1 1 d . . . . .
Se2 Se 0.94653(19) 0.29666(6) 0.96782(9) 0.0193(4) Uani 1 1 d . . . . .
Cl1 Cl 0.6782(5) 0.36432(16) 0.7139(2) 0.0214(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5473(5) 0.19119(17) 0.8301(3) 0.0208(6) Uani 1 1 d . . . . .
O1 O 1.1888(14) 0.3032(5) 0.6447(7) 0.0239(18) Uani 1 1 d . . . . .
O2 O 1.0912(15) 0.0937(5) 0.8412(9) 0.030(2) Uani 1 1 d . . . . .
C1 C 1.074(2) 0.2809(7) 0.6956(11) 0.026(3) Uani 1 1 d . . . . .
C2 C 1.0001(19) 0.1499(7) 0.8105(10) 0.019(2) Uani 1 1 d . . . . .
C111 C 0.685(2) 0.2649(7) 0.4471(11) 0.025(3) Uani 1 1 d . . . . .
C112 C 0.851(2) 0.2632(8) 0.3890(12) 0.029(3) Uani 1 1 d . . . . .
H112 H 0.964765 0.227314 0.410740 0.035 Uiso 1 1 calc R U . . .
C113 C 0.846(3) 0.3141(10) 0.3003(13) 0.039(4) Uani 1 1 d . . . . .
H113 H 0.953053 0.311202 0.255953 0.046 Uiso 1 1 calc R U . . .
C114 C 0.688(3) 0.3700(10) 0.2734(12) 0.041(4) Uani 1 1 d . . . . .
H114 H 0.692587 0.407035 0.214202 0.050 Uiso 1 1 calc R U . . .
C115 C 0.526(3) 0.3719(10) 0.3319(12) 0.040(4) Uani 1 1 d . . . . .
H115 H 0.416232 0.409400 0.311801 0.048 Uiso 1 1 calc R U . . .
C116 C 0.523(3) 0.3193(9) 0.4203(12) 0.035(3) Uani 1 1 d . . . . .
H116 H 0.411366 0.320523 0.461811 0.042 Uiso 1 1 calc R U . . .
C121 C 0.818(2) 0.1069(7) 0.5265(11) 0.023(2) Uani 1 1 d . . . . .
C122 C 0.701(2) 0.0486(7) 0.4586(10) 0.022(2) Uani 1 1 d . . . . .
H122 H 0.549140 0.052681 0.433899 0.027 Uiso 1 1 calc R U . . .
C123 C 0.804(3) -0.0146(9) 0.4276(15) 0.041(4) Uani 1 1 d . . . . .
H123 H 0.723237 -0.053661 0.380410 0.049 Uiso 1 1 calc R U . . .
C124 C 1.023(2) -0.0221(8) 0.4640(13) 0.032(3) Uani 1 1 d . . . . .
H124 H 1.091365 -0.066796 0.443230 0.039 Uiso 1 1 calc R U . . .
C125 C 1.145(2) 0.0353(8) 0.5309(14) 0.031(3) Uani 1 1 d . . . . .
H125 H 1.296186 0.029472 0.556467 0.037 Uiso 1 1 calc R U . . .
C126 C 1.045(2) 0.1012(9) 0.5601(12) 0.028(3) Uani 1 1 d . . . . .
H126 H 1.128155 0.141994 0.602058 0.034 Uiso 1 1 calc R U . . .
C211 C 1.1660(18) 0.3741(7) 0.9890(10) 0.017(2) Uani 1 1 d . . . . .
C212 C 1.335(2) 0.3735(8) 0.9332(10) 0.024(3) Uani 1 1 d . . . . .
H212 H 1.353277 0.331185 0.884764 0.028 Uiso 1 1 calc R U . . .
C213 C 1.478(2) 0.4346(9) 0.9481(11) 0.030(3) Uani 1 1 d . . . . .
H213 H 1.592385 0.434824 0.908967 0.036 Uiso 1 1 calc R U . . .
C214 C 1.4523(19) 0.4964(8) 1.0213(12) 0.026(3) Uani 1 1 d . . . . .
H214 H 1.548764 0.538720 1.031109 0.031 Uiso 1 1 calc R U . . .
C215 C 1.286(2) 0.4954(7) 1.0795(11) 0.026(3) Uani 1 1 d . . . . .
H215 H 1.271007 0.536556 1.130529 0.032 Uiso 1 1 calc R U . . .
C216 C 1.141(2) 0.4346(8) 1.0634(11) 0.025(3) Uani 1 1 d . . . . .
H216 H 1.026889 0.434163 1.102587 0.029 Uiso 1 1 calc R U . . .
C221 C 1.088(2) 0.2137(7) 1.0694(10) 0.020(2) Uani 1 1 d . . . . .
C222 C 1.306(2) 0.2104(8) 1.1114(13) 0.029(3) Uani 1 1 d . . . . .
H222 H 1.397910 0.249475 1.094064 0.035 Uiso 1 1 calc R U . . .
C223 C 1.388(3) 0.1456(9) 1.1822(12) 0.034(3) Uani 1 1 d . . . . .
H223 H 1.538052 0.141555 1.213961 0.041 Uiso 1 1 calc R U . . .
C224 C 1.256(3) 0.0897(9) 1.2051(12) 0.037(3) Uani 1 1 d . . . . .
H224 H 1.314017 0.046109 1.250484 0.044 Uiso 1 1 calc R U . . .
C225 C 1.038(3) 0.0954(9) 1.1632(13) 0.036(3) Uani 1 1 d . . . . .
H225 H 0.945616 0.056300 1.180238 0.043 Uiso 1 1 calc R U . . .
C226 C 0.953(3) 0.1582(8) 1.0962(12) 0.035(3) Uani 1 1 d . . . . .
H226 H 0.801879 0.163217 1.068621 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.867(12) . ?
Ru1 C1 1.895(15) . ?
Ru1 Cl1 2.413(3) . ?
Ru1 Cl2 2.438(3) . ?
Ru1 Se1 2.4922(16) . ?
Ru1 Se2 2.5065(15) . ?
Se1 C121 1.916(12) . ?
Se1 C111 1.953(13) . ?
Se2 C211 1.919(12) . ?
Se2 C221 1.954(12) . ?
O1 C1 1.115(17) . ?
O2 C2 1.152(16) . ?
C111 C112 1.38(2) . ?
C111 C116 1.39(2) . ?
C112 C113 1.36(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.38(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.37(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.38(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.395(17) . ?
C121 C126 1.421(19) . ?
C122 C123 1.37(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.37(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.39(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.39(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C211 C212 1.388(17) . ?
C211 C216 1.395(17) . ?
C212 C213 1.38(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.40(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.39(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(18) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.368(19) . ?
C221 C226 1.38(2) . ?
C222 C223 1.42(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.36(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.37(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.38(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?

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
C2 Ru1 C1 93.4(5) . . ?
C2 Ru1 Cl1 176.8(4) . . ?
C1 Ru1 Cl1 86.3(4) . . ?
C2 Ru1 Cl2 89.1(4) . . ?
C1 Ru1 Cl2 173.6(4) . . ?
Cl1 Ru1 Cl2 91.64(10) . . ?
C2 Ru1 Se1 94.4(4) . . ?
C1 Ru1 Se1 90.2(4) . . ?
Cl1 Ru1 Se1 88.81(8) . . ?
Cl2 Ru1 Se1 83.66(8) . . ?
C2 Ru1 Se2 93.1(4) . . ?
C1 Ru1 Se2 103.4(4) . . ?
Cl1 Ru1 Se2 83.89(8) . . ?
Cl2 Ru1 Se2 82.36(8) . . ?
Se1 Ru1 Se2 164.01(6) . . ?
C121 Se1 C111 99.7(6) . . ?
C121 Se1 Ru1 109.0(4) . . ?
C111 Se1 Ru1 109.4(4) . . ?
C211 Se2 C221 102.3(5) . . ?
C211 Se2 Ru1 113.2(3) . . ?
C221 Se2 Ru1 106.0(3) . . ?
O1 C1 Ru1 173.0(11) . . ?
O2 C2 Ru1 178.7(11) . . ?
C112 C111 C116 121.5(13) . . ?
C112 C111 Se1 123.3(10) . . ?
C116 C111 Se1 115.2(11) . . ?
C113 C112 C111 118.5(13) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C112 C113 C114 121.1(16) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C115 C114 C113 120.0(15) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.3(16) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C111 118.5(16) . . ?
C115 C116 H116 120.8 . . ?
C111 C116 H116 120.8 . . ?
C122 C121 C126 119.5(12) . . ?
C122 C121 Se1 117.1(9) . . ?
C126 C121 Se1 123.4(10) . . ?
C123 C122 C121 120.0(13) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.9(14) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 H123 119.6 . . ?
C123 C124 C125 120.6(13) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C126 C125 C124 119.8(13) . . ?
C126 C125 H125 120.1 . . ?
C124 C125 H125 120.1 . . ?
C125 C126 C121 119.2(13) . . ?
C125 C126 H126 120.4 . . ?
C121 C126 H126 120.4 . . ?
C212 C211 C216 120.8(11) . . ?
C212 C211 Se2 124.2(9) . . ?
C216 C211 Se2 115.1(9) . . ?
C213 C212 C211 119.8(12) . . ?
C213 C212 H212 120.1 . . ?
C211 C212 H212 120.1 . . ?
C212 C213 C214 119.8(14) . . ?
C212 C213 H213 120.1 . . ?
C214 C213 H213 120.1 . . ?
C215 C214 C213 119.9(13) . . ?
C215 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C216 C215 C214 120.3(12) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C211 119.3(12) . . ?
C215 C216 H216 120.3 . . ?
C211 C216 H216 120.3 . . ?
C222 C221 C226 122.1(12) . . ?
C222 C221 Se2 122.9(10) . . ?
C226 C221 Se2 115.0(10) . . ?
C221 C222 C223 116.9(13) . . ?
C221 C222 H222 121.6 . . ?
C223 C222 H222 121.6 . . ?
C224 C223 C222 121.1(14) . . ?
C224 C223 H223 119.5 . . ?
C222 C223 H223 119.5 . . ?
C223 C224 C225 120.5(13) . . ?
C223 C224 H224 119.7 . . ?
C225 C224 H224 119.7 . . ?
C224 C225 C226 119.8(14) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C225 C226 C221 119.6(15) . . ?
C225 C226 H226 120.2 . . ?
C221 C226 H226 120.2 . . ?

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
C116 C111 C112 C113 -3(2) . . . . ?
Se1 C111 C112 C113 176.0(10) . . . . ?
C111 C112 C113 C114 4(2) . . . . ?
C112 C113 C114 C115 -4(2) . . . . ?
C113 C114 C115 C116 2(2) . . . . ?
C114 C115 C116 C111 0(2) . . . . ?
C112 C111 C116 C115 1(2) . . . . ?
Se1 C111 C116 C115 -178.1(11) . . . . ?
C126 C121 C122 C123 2(2) . . . . ?
Se1 C121 C122 C123 -178.2(12) . . . . ?
C121 C122 C123 C124 1(2) . . . . ?
C122 C123 C124 C125 -2(3) . . . . ?
C123 C124 C125 C126 -1(2) . . . . ?
C124 C125 C126 C121 3(2) . . . . ?
C122 C121 C126 C125 -4(2) . . . . ?
Se1 C121 C126 C125 176.0(11) . . . . ?
C216 C211 C212 C213 -2.1(18) . . . . ?
Se2 C211 C212 C213 175.7(9) . . . . ?
C211 C212 C213 C214 1.1(18) . . . . ?
C212 C213 C214 C215 0.7(19) . . . . ?
C213 C214 C215 C216 -1.6(19) . . . . ?
C214 C215 C216 C211 0.6(19) . . . . ?
C212 C211 C216 C215 1.3(18) . . . . ?
Se2 C211 C216 C215 -176.7(10) . . . . ?
C226 C221 C222 C223 1(2) . . . . ?
Se2 C221 C222 C223 -178.5(10) . . . . ?
C221 C222 C223 C224 1(2) . . . . ?
C222 C223 C224 C225 -2(2) . . . . ?
C223 C224 C225 C226 1(3) . . . . ?
C224 C225 C226 C221 2(2) . . . . ?
C222 C221 C226 C225 -3(2) . . . . ?
Se2 C221 C226 C225 177.2(12) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.243





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2152615'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
Dicarbonyldichloridobis(methylphenylsulfane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Cl2 O2 Ru S2'
_chemical_formula_weight         476.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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_
_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'

_cell_length_a                   9.891(2)
_cell_length_b                   12.172(2)
_cell_length_c                   30.653(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3690.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2853
_cell_measurement_theta_min      2.735
_cell_measurement_theta_max      26.000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13561
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             3439
_reflns_number_gt                2853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+8.8961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3439
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.940
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.107

# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.949 Why?  
RESPONSE: weak scattering at high theta values
;
_vrf_PLAT232_shelx               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ru1      --S2       .       14.0 s.u.  
RESPONSE: ...
;
# end Validation Reply Form








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichoromethane/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2152616'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;         
Dicarbonyldichloridobis(methylphenyltellurane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cl4 O4 Ru2 Te4'
_chemical_formula_weight         1334.91

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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.917(2)
_cell_length_b                   11.051(2)
_cell_length_c                   16.051(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.59(3)
_cell_angle_gamma                90
_cell_volume                     1978.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6524
_cell_measurement_theta_min      2.711
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.506
_exptl_transmission_factor_max   0.649
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.957
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'XPREP in SHELXTL (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14981
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6524
_reflns_number_gt                5685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.965
_reflns_Friedel_fraction_full    0.965

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          
'Refined as a 2-component perfect inversion twin.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1376P)²+49.8167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6524
_refine_ls_number_parameters     209
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2431
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C11 C 0.463(3) 0.474(4) 0.226(2) 0.041(4) Uani 1 1 d . . . . .
C12 C 0.522(3) 0.286(3) 0.347(3) 0.041(4) Uani 1 1 d . . . . .
C21 C 0.999(3) 0.410(4) 0.350(3) 0.041(4) Uani 1 1 d . . . . .
C22 C 0.934(3) 0.212(3) 0.235(2) 0.041(4) Uani 1 1 d . . . . .
C111 C 0.472(2) 0.6873(17) 0.3693(16) 0.045(3) Uani 1 1 d G . . . .
C112 C 0.5851(19) 0.7359(19) 0.4147(14) 0.045(3) Uani 1 1 d G . . . .
H112 H 0.637963 0.695459 0.463596 0.054 Uiso 1 1 calc R U . . .
C113 C 0.6186(17) 0.845(2) 0.3870(15) 0.045(3) Uani 1 1 d G . . . .
H113 H 0.693911 0.877333 0.417378 0.054 Uiso 1 1 calc R U . . .
C114 C 0.540(2) 0.9052(17) 0.3139(15) 0.045(3) Uani 1 1 d G . . . .
H114 H 0.561935 0.978099 0.295371 0.054 Uiso 1 1 calc R U . . .
C115 C 0.4269(19) 0.857(2) 0.2685(14) 0.045(3) Uani 1 1 d G . . . .
H115 H 0.374010 0.896994 0.219582 0.054 Uiso 1 1 calc R U . . .
C116 C 0.3934(17) 0.748(2) 0.2962(15) 0.045(3) Uani 1 1 d G . . . .
H116 H 0.318060 0.715121 0.265799 0.054 Uiso 1 1 calc R U . . .
C117 C 0.583(3) 0.482(3) 0.507(3) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.642389 0.533382 0.498492 0.068 Uiso 1 1 calc R U . . .
H11B H 0.601934 0.398681 0.500083 0.068 Uiso 1 1 calc R U . . .
H11C H 0.582008 0.493100 0.566445 0.068 Uiso 1 1 calc R U . . .
C121 C 0.356(3) 0.284(2) 0.0433(14) 0.057(4) Uani 1 1 d G . . . .
C122 C 0.422(3) 0.232(2) -0.0034(15) 0.057(4) Uani 1 1 d G . . . .
H122 H 0.462307 0.159508 0.015967 0.068 Uiso 1 1 calc R U . . .
C123 C 0.429(3) 0.289(3) -0.0789(15) 0.057(4) Uani 1 1 d G . . . .
H123 H 0.472929 0.253912 -0.110148 0.068 Uiso 1 1 calc R U . . .
C124 C 0.369(3) 0.397(2) -0.1078(14) 0.057(4) Uani 1 1 d G . . . .
H124 H 0.372874 0.435128 -0.158384 0.068 Uiso 1 1 calc R U . . .
C125 C 0.302(3) 0.449(2) -0.0612(16) 0.057(4) Uani 1 1 d G . . . .
H125 H 0.262196 0.521943 -0.080503 0.068 Uiso 1 1 calc R U . . .
C126 C 0.296(3) 0.393(3) 0.0144(16) 0.057(4) Uani 1 1 d G . . . .
H126 H 0.251572 0.427541 0.045613 0.068 Uiso 1 1 calc R U . . .
C127 C 0.172(4) 0.170(4) 0.110(2) 0.057(4) Uani 1 1 d . . . . .
H12A H 0.131834 0.243797 0.116145 0.085 Uiso 1 1 calc R U . . .
H12B H 0.152476 0.107422 0.144279 0.085 Uiso 1 1 calc R U . . .
H12C H 0.145810 0.147232 0.048910 0.085 Uiso 1 1 calc R U . . .
C211 C 0.943(3) 0.270(3) 0.5478(15) 0.062(4) Uani 1 1 d G . . . .
C212 C 1.060(2) 0.305(3) 0.5960(18) 0.062(4) Uani 1 1 d G . . . .
H212 H 1.119864 0.293897 0.572635 0.075 Uiso 1 1 calc R U . . .
C213 C 1.086(2) 0.359(3) 0.6793(17) 0.062(4) Uani 1 1 d G . . . .
H213 H 1.164076 0.382389 0.711596 0.075 Uiso 1 1 calc R U . . .
C214 C 0.996(3) 0.376(3) 0.7143(15) 0.062(4) Uani 1 1 d G . . . .
H214 H 1.013511 0.411319 0.769977 0.075 Uiso 1 1 calc R U . . .
C215 C 0.879(2) 0.340(3) 0.6660(18) 0.062(4) Uani 1 1 d G . . . .
H215 H 0.818733 0.351755 0.689397 0.075 Uiso 1 1 calc R U . . .
C216 C 0.853(2) 0.287(3) 0.5827(18) 0.062(4) Uani 1 1 d G . . . .
H216 H 0.774518 0.263262 0.550435 0.075 Uiso 1 1 calc R U . . .
C217 C 1.077(4) 0.130(4) 0.441(3) 0.062(4) Uani 1 1 d . . . . .
H21A H 1.127988 0.141505 0.502112 0.094 Uiso 1 1 calc R U . . .
H21B H 1.103378 0.181720 0.403600 0.094 Uiso 1 1 calc R U . . .
H21C H 1.081772 0.047020 0.424657 0.094 Uiso 1 1 calc R U . . .
C221 C 0.823(3) 0.383(2) 0.0512(15) 0.057(4) Uani 1 1 d G . . . .
C222 C 0.915(2) 0.428(2) 0.0251(16) 0.057(4) Uani 1 1 d G . . . .
H222 H 0.957582 0.495845 0.053029 0.068 Uiso 1 1 calc R U . . .
C223 C 0.942(2) 0.371(3) -0.0426(17) 0.057(4) Uani 1 1 d G . . . .
H223 H 1.003436 0.401352 -0.060072 0.068 Uiso 1 1 calc R U . . .
C224 C 0.878(3) 0.270(2) -0.0843(15) 0.057(4) Uani 1 1 d G . . . .
H224 H 0.896612 0.231709 -0.129646 0.068 Uiso 1 1 calc R U . . .
C225 C 0.787(2) 0.225(2) -0.0582(16) 0.057(4) Uani 1 1 d G . . . .
H225 H 0.743933 0.156558 -0.086121 0.068 Uiso 1 1 calc R U . . .
C226 C 0.759(2) 0.281(3) 0.0095(17) 0.057(4) Uani 1 1 d G . . . .
H226 H 0.698076 0.251050 0.026979 0.068 Uiso 1 1 calc R U . . .
C227 C 0.899(3) 0.600(3) 0.179(3) 0.057(4) Uani 1 1 d D . . . .
H22A H 0.967024 0.571181 0.165709 0.085 Uiso 1 1 calc R U . . .
H22B H 0.924729 0.621269 0.241185 0.085 Uiso 1 1 calc R U . . .
H22C H 0.866150 0.669750 0.143626 0.085 Uiso 1 1 calc R U . . .
O11 O 0.503(2) 0.537(3) 0.189(2) 0.059(8) Uani 1 1 d . . . . .
O12 O 0.600(3) 0.225(3) 0.3958(19) 0.068(10) Uani 1 1 d . . . . .
O21 O 1.079(3) 0.465(3) 0.387(2) 0.064(8) Uani 1 1 d . . . . .
O22 O 0.965(3) 0.152(2) 0.1939(17) 0.049(7) Uani 1 1 d . . . . .
Cl11 Cl 0.2053(8) 0.4780(9) 0.2035(6) 0.043(2) Uani 1 1 d . . . . .
Cl12 Cl 0.2736(9) 0.2360(9) 0.3430(6) 0.047(2) Uani 1 1 d . . . . .
Cl21 Cl 0.6754(9) 0.2053(9) 0.2174(6) 0.048(2) Uani 1 1 d . . . . .
Cl22 Cl 0.7534(9) 0.4600(9) 0.3550(6) 0.047(2) Uani 1 1 d . . . . .
Ru1 Ru 0.3884(3) 0.3686(2) 0.28156(18) 0.0323(6) Uani 1 1 d . . . . .
Ru2 Ru 0.8585(3) 0.3215(3) 0.29085(18) 0.0379(7) Uani 1 1 d . . . . .
Te11 Te 0.4102(2) 0.52481(19) 0.41202(14) 0.0335(5) Uani 1 1 d . . . . .
Te12 Te 0.3556(3) 0.1986(2) 0.15776(15) 0.0456(7) Uani 1 1 d . . . . .
Te21 Te 0.9005(2) 0.1719(2) 0.42659(15) 0.0400(6) Uani 1 1 d . . . . .
Te22 Te 0.7689(2) 0.4632(2) 0.15195(17) 0.0470(7) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C11 O11 1.13(4) . ?
C11 Ru1 1.87(4) . ?
C12 O12 1.19(5) . ?
C12 Ru1 1.82(4) . ?
C21 O21 1.11(5) . ?
C21 Ru2 1.88(4) . ?
C22 O22 1.08(4) . ?
C22 Ru2 1.91(4) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 Te11 2.145(15) . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 Te11 2.14(4) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 Te12 2.067(16) . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 Te12 2.07(4) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C211 Te21 2.125(19) . ?
C212 C213 1.3900 . ?
C212 H212 0.9300 . ?
C213 C214 1.3900 . ?
C213 H213 0.9300 . ?
C214 C215 1.3900 . ?
C214 H214 0.9300 . ?
C215 C216 1.3900 . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C217 Te21 2.09(5) . ?
C217 H21A 0.9600 . ?
C217 H21B 0.9600 . ?
C217 H21C 0.9600 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C221 Te22 2.136(18) . ?
C222 C223 1.3900 . ?
C222 H222 0.9300 . ?
C223 C224 1.3900 . ?
C223 H223 0.9300 . ?
C224 C225 1.3900 . ?
C224 H224 0.9300 . ?
C225 C226 1.3900 . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C227 Te22 2.101(14) . ?
C227 H22A 0.9600 . ?
C227 H22B 0.9600 . ?
C227 H22C 0.9600 . ?
Cl11 Ru1 2.423(9) . ?
Cl12 Ru1 2.437(10) . ?
Cl21 Ru2 2.447(10) . ?
Cl22 Ru2 2.424(10) . ?
Ru1 Te11 2.655(3) . ?
Ru1 Te12 2.662(3) . ?
Ru2 Te22 2.624(4) . ?
Ru2 Te21 2.639(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
O11 C11 Ru1 176(3) . . ?
O12 C12 Ru1 170(3) . . ?
O21 C21 Ru2 176(3) . . ?
O22 C22 Ru2 171(3) . . ?
C112 C111 C116 120.0 . . ?
C112 C111 Te11 122.3(11) . . ?
C116 C111 Te11 117.6(11) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
Te11 C117 H11A 109.5 . . ?
Te11 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
Te11 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 Te12 118.0(13) . . ?
C126 C121 Te12 122.0(13) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
Te12 C127 H12A 109.5 . . ?
Te12 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
Te12 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 Te21 121.6(15) . . ?
C216 C211 Te21 118.1(15) . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
Te21 C217 H21A 109.5 . . ?
Te21 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
Te21 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 Te22 123.9(15) . . ?
C226 C221 Te22 116.0(15) . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 120.0 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
Te22 C227 H22A 109.5 . . ?
Te22 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
Te22 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C12 Ru1 C11 96.6(17) . . ?
C12 Ru1 Cl11 176.1(12) . . ?
C11 Ru1 Cl11 86.4(12) . . ?
C12 Ru1 Cl12 88.3(12) . . ?
C11 Ru1 Cl12 174.7(12) . . ?
Cl11 Ru1 Cl12 88.7(3) . . ?
C12 Ru1 Te11 92.9(11) . . ?
C11 Ru1 Te11 92.5(11) . . ?
Cl11 Ru1 Te11 84.5(2) . . ?
Cl12 Ru1 Te11 89.1(3) . . ?
C12 Ru1 Te12 86.8(11) . . ?
C11 Ru1 Te12 92.9(11) . . ?
Cl11 Ru1 Te12 95.6(2) . . ?
Cl12 Ru1 Te12 85.5(3) . . ?
Te11 Ru1 Te12 174.63(14) . . ?
C21 Ru2 C22 94.5(15) . . ?
C21 Ru2 Cl22 88.0(12) . . ?
C22 Ru2 Cl22 177.0(11) . . ?
C21 Ru2 Cl21 178.9(12) . . ?
C22 Ru2 Cl21 85.9(11) . . ?
Cl22 Ru2 Cl21 91.7(3) . . ?
C21 Ru2 Te22 98.1(12) . . ?
C22 Ru2 Te22 95.4(12) . . ?
Cl22 Ru2 Te22 82.4(3) . . ?
Cl21 Ru2 Te22 82.9(3) . . ?
C21 Ru2 Te21 92.0(12) . . ?
C22 Ru2 Te21 90.5(12) . . ?
Cl22 Ru2 Te21 91.2(3) . . ?
Cl21 Ru2 Te21 87.0(3) . . ?
Te22 Ru2 Te21 167.85(16) . . ?
C117 Te11 C111 93.6(12) . . ?
C117 Te11 Ru1 102.8(10) . . ?
C111 Te11 Ru1 103.9(7) . . ?
C121 Te12 C127 94.3(14) . . ?
C121 Te12 Ru1 107.2(8) . . ?
C127 Te12 Ru1 103.8(11) . . ?
C217 Te21 C211 96.0(15) . . ?
C217 Te21 Ru2 97.1(13) . . ?
C211 Te21 Ru2 110.6(9) . . ?
C227 Te22 C221 93.3(14) . . ?
C227 Te22 Ru2 101.6(10) . . ?
C221 Te22 Ru2 104.7(7) . . ?

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
C116 C111 C112 C113 0.0 . . . . ?
Te11 C111 C112 C113 -176.5(18) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
Te11 C111 C116 C115 176.7(17) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
Te12 C121 C122 C123 -178(2) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
Te12 C121 C126 C125 178(2) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
Te21 C211 C212 C213 -174(2) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
Te21 C211 C216 C215 174(2) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
Te22 C221 C222 C223 -178.5(19) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
Te22 C221 C226 C225 178.6(17) . . . . ?

_refine_diff_density_max         7.092
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.302

# start Validation Reply Form
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  1.16Ang From C227            6.96 eA-3  
RESPONSE: Poor crystal quality. Tentative refinement only.
An arbitrary maximum in the differenceelectron density near to 
C227 and Te 22. 
;
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.946 Why?  
RESPONSE: Poor crystal quality. Weakly scattering.
Tentative refinement only.
;
_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.66 Report
RESPONSE: Por crystal quality. Tentative refinement only.
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.09 eA-3  
RESPONSE: Poor crystal quality. Tentative refinement only.
An arbitrary maximum in the difference
electron density near to C127 and Te 12.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0375 Ang.  
RESPONSE: Poor crystal quality, Tentative refinement only.
;
_vrf_PLAT987_shelx               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: TWIN-refinement performed
;
# end Validation Reply Form






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cmpd13
_database_code_depnum_ccdc_archive 'CCDC 2152619'
loop_
_audit_author_name
_audit_author_address
'R. S. Laitinen'
;University of Oulu
Finland
;
_audit_update_record             
;
2022-02-16 deposited with the CCDC.	2022-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
;
Tricarbonyldichlorido(methylphenylselane)ruthenium
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Cl2 O3 Ru Se'
_chemical_formula_weight         427.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.297(4)
_cell_length_b                   9.6655(19)
_cell_length_c                   15.129(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.81(3)
_cell_angle_gamma                90
_cell_volume                     2735.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2121
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      25.015

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.188
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7487
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16318
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2357
_reflns_number_gt                2121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+4.0213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2357
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18630(2) 0.57711(2) 0.13483(2) 0.02301(10) Uani 1 1 d . . . . .
Se1 Se 0.06907(2) 0.61073(3) -0.00584(2) 0.02429(11) Uani 1 1 d . . . . .
Cl1 Cl 0.13150(4) 0.71665(9) 0.21928(6) 0.0351(2) Uani 1 1 d . . . . .
Cl2 Cl 0.12712(4) 0.37426(8) 0.16246(6) 0.0356(2) Uani 1 1 d . . . . .
O1 O 0.31039(13) 0.5436(3) 0.32999(17) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.24678(13) 0.3915(2) 0.02282(19) 0.0437(6) Uani 1 1 d . . . . .
O3 O 0.25436(11) 0.8309(2) 0.08876(15) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.26589(18) 0.5527(3) 0.2576(2) 0.0315(7) Uani 1 1 d . . . . .
C2 C 0.22507(16) 0.4609(3) 0.0656(2) 0.0298(7) Uani 1 1 d . . . . .
C3 C 0.22861(15) 0.7367(3) 0.1067(2) 0.0238(6) Uani 1 1 d . . . . .
C111 C 0.07594(14) 0.7838(3) -0.0649(2) 0.0253(6) Uani 1 1 d . . . . .
C112 C 0.08262(16) 0.7938(4) -0.1524(2) 0.0346(8) Uani 1 1 d . . . . .
H112 H 0.085332 0.713042 -0.186646 0.041 Uiso 1 1 calc R U . . .
C113 C 0.08526(17) 0.9247(4) -0.1891(3) 0.0424(9) Uani 1 1 d . . . . .
H113 H 0.089493 0.933270 -0.249189 0.051 Uiso 1 1 calc R U . . .
C114 C 0.08182(18) 1.0426(4) -0.1393(3) 0.0447(9) Uani 1 1 d . . . . .
H114 H 0.083619 1.131328 -0.165378 0.054 Uiso 1 1 calc R U . . .
C115 C 0.07580(18) 1.0316(4) -0.0522(2) 0.0399(8) Uani 1 1 d . . . . .
H115 H 0.074159 1.112551 -0.017461 0.048 Uiso 1 1 calc R U . . .
C116 C 0.07209(17) 0.9012(3) -0.0149(2) 0.0321(7) Uani 1 1 d . . . . .
H116 H 0.066938 0.893072 0.044666 0.039 Uiso 1 1 calc R U . . .
C121 C 0.06556(19) 0.4784(4) -0.1044(2) 0.0409(8) Uani 1 1 d . . . . .
H12A H 0.019471 0.486001 -0.158791 0.061 Uiso 1 1 calc R U . . .
H12B H 0.071167 0.384479 -0.078095 0.061 Uiso 1 1 calc R U . . .
H12C H 0.104281 0.498002 -0.126082 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.892(3) . ?
Ru1 C2 1.901(3) . ?
Ru1 C1 1.946(3) . ?
Ru1 Cl1 2.4063(9) . ?
Ru1 Cl2 2.4188(8) . ?
Ru1 Se1 2.5239(11) . ?
Se1 C111 1.927(3) . ?
Se1 C121 1.945(3) . ?
O3 C3 1.134(4) . ?
O2 C2 1.134(4) . ?
O1 C1 1.121(4) . ?
C111 C116 1.382(4) . ?
C111 C112 1.386(4) . ?
C112 C113 1.391(5) . ?
C113 C114 1.382(5) . ?
C114 C115 1.375(5) . ?
C115 C116 1.395(5) . ?

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
C3 Ru1 C2 92.11(12) . . ?
C3 Ru1 C1 91.83(12) . . ?
C2 Ru1 C1 94.94(13) . . ?
C3 Ru1 Cl1 90.34(9) . . ?
C2 Ru1 Cl1 176.92(9) . . ?
C1 Ru1 Cl1 86.85(10) . . ?
C3 Ru1 Cl2 176.95(9) . . ?
C2 Ru1 Cl2 87.46(9) . . ?
C1 Ru1 Cl2 91.21(9) . . ?
Cl1 Ru1 Cl2 89.99(3) . . ?
C3 Ru1 Se1 93.85(8) . . ?
C2 Ru1 Se1 93.89(9) . . ?
C1 Ru1 Se1 169.31(9) . . ?
Cl1 Ru1 Se1 84.08(3) . . ?
Cl2 Ru1 Se1 83.17(2) . . ?
C111 Se1 C121 101.73(14) . . ?
C111 Se1 Ru1 106.78(8) . . ?
C121 Se1 Ru1 107.71(11) . . ?
O1 C1 Ru1 176.6(3) . . ?
O2 C2 Ru1 178.5(3) . . ?
O3 C3 Ru1 178.7(3) . . ?
C116 C111 C112 120.9(3) . . ?
C116 C111 Se1 115.4(2) . . ?
C112 C111 Se1 123.7(2) . . ?
C111 C112 C113 118.5(3) . . ?
C114 C113 C112 121.0(3) . . ?
C115 C114 C113 120.0(3) . . ?
C114 C115 C116 119.8(4) . . ?
C111 C116 C115 119.8(3) . . ?

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
C116 C111 C112 C113 -0.1(4) . . . . ?
Se1 C111 C112 C113 178.4(2) . . . . ?
C111 C112 C113 C114 0.4(5) . . . . ?
C112 C113 C114 C115 0.1(5) . . . . ?
C113 C114 C115 C116 -1.0(5) . . . . ?
C112 C111 C116 C115 -0.8(5) . . . . ?
Se1 C111 C116 C115 -179.3(2) . . . . ?
C114 C115 C116 C111 1.3(5) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.083

# start Validation Reply Form
_vrf_PLAT430_cmpd13              
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.84 Ang.  
RESPONSE: O2...O2 contact is aproximately the sum of vdW radii.
;
# end Validation Reply Form








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichoromethane/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
