Stabilization of dichalcogenide ligands in the coordination sphere of a ruthenium system.
Saha, Koushik; Gayen, Sourav; Kaur, Urminder; Roisnel, Thierry; Ghosh, Sundargopal; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12990–13001; doi:10.1039/d1dt01614h

data_7707979
_publ_section_title
;
 Stabilization of dichalcogenide ligands in the coordination sphere of a
 ruthenium system.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12990
_journal_page_last               13001
_journal_paper_doi               10.1039/d1dt01614h
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H56 Cl4 Ru4 S2'
_chemical_formula_sum            'C40 H56 Cl4 Ru4 S2'
_chemical_formula_weight         1147.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.413(4)
_cell_angle_gamma                90
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
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_diffrn_orient_matrix_UB_23      0.0484620
_diffrn_orient_matrix_UB_31      -0.0436551
_diffrn_orient_matrix_UB_32      -0.0414926
_diffrn_orient_matrix_UB_33      -0.0251748
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43929
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.325
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       board
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+7.8157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                9867
_reflns_number_total             10810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01614h2.cif
_cod_data_source_block           SGGK25
_cod_depositor_comments
'Adding full bibliography for 7707977--7707979.cif.'
_cod_original_cell_volume        4704.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707979
_shelx_res_checksum              43119
_shelx_hkl_checksum              18425
_shelx_fab_checksum              69898