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_7710774
_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            'C16 H16 Cl2 O2 Ru Te2'
_chemical_formula_weight         667.45
_chemical_name_systematic
;         
Dicarbonyldichloridobis(methylphenyltellurane)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                 110.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.917(2)
_cell_length_b                   11.051(2)
_cell_length_c                   16.051(3)
_cell_measurement_reflns_used    6524
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.711
_cell_volume                     1978.8(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0853
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14981
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.711
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.649
_exptl_transmission_factor_min   0.506
_refine_diff_density_max         7.092
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.302
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+49.8167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5685
_reflns_number_total             6524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02018a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H32 Cl4 O4 Ru2 Te4'
_cod_original_formula_weight         1334.91
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1978.8(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7710774
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.693
_exptl_absorpt_special_details   'XPREP in SHELXTL (Sheldrick 2008)'
_shelx_res_checksum              25146
_shelx_hkl_checksum              12641