Experimental and computational investigation on the formation pathway of [RuCl<sub>2</sub>(CO)<sub>2</sub>(ERR')<sub>2</sub>] (E = S, Se, Te; R, R' = Me, Ph) from [RuCl<sub>2</sub>(CO)<sub>3</sub>]<sub>2</sub> and ERR'.
Taimisto, Marjaana; Bajorek, Tom; Rautiainen, J. Mikko; Pakkanen, Tapani A.; Oilunkaniemi, Raija; Laitinen, Risto S.; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02018a

data_7710772
_publ_section_title
;
 Experimental and computational investigation on the formation pathway of
 [RuCl<sub>2</sub>(CO)<sub>2</sub>(ERR')<sub>2</sub>] (E = S, Se, Te; R,
 R' = Me, Ph) from [RuCl<sub>2</sub>(CO)<sub>3</sub>]<sub>2</sub> and
 ERR'.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02018a
_journal_year                    2022
_chemical_formula_sum            'C26 H20 Cl2 O2 Ru Se2'
_chemical_formula_weight         694.31
_chemical_name_systematic
;
Dicarbonyldichloridobis(diphenylselane)ruthenium
;
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 103.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4041(13)
_cell_length_b                   17.358(4)
_cell_length_c                   11.699(2)
_cell_measurement_reflns_used    4385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.989
_cell_measurement_theta_min      2.951
_cell_volume                     1266.0(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9429
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(17)
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+1.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.835
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                4385
_reflns_number_total             4494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02018a2.cif
_cod_data_source_block           cmpd6
_cod_original_cell_volume        1265.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7710772
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              36870
_shelx_hkl_checksum              67438