Development of ruthenium complexes with S-donor ligands for application in synthesis, catalytic acceptorless alcohol dehydrogenation and crossed-aldol condensation.
Chandra, Anushri; Basu, Pousali; Raha, Shreya; Dhibar, Papu; Bhattacharya, Samaresh; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10675–10685; doi:10.1039/d4dt00985a

data_7716205
_publ_section_title
;
 Development of ruthenium complexes with S-donor ligands for application
 in synthesis, catalytic acceptorless alcohol dehydrogenation and
 crossed-aldol condensation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10675
_journal_page_last               10685
_journal_paper_doi               10.1039/d4dt00985a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C10 H22 O4 Ru S6'
_chemical_formula_weight         499.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6867(16)
_cell_length_b                   11.6375(16)
_cell_length_c                   29.571(4)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.166
_cell_measurement_theta_min      2.221
_cell_volume                     4021.8(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            128189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    1.410
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0385
_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^)+(0.1000P)^2^+0.5561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4049
_reflns_number_total             4452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00985a2.cif
_cod_data_source_block           SB_PB_20_a
_cod_depositor_comments
'Adding full bibliography for 7716201--7716206.cif.'
_cod_database_code               7716205
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49592