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_7716206
_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_moiety         'C10 H12 O4 Ru S6'
_chemical_formula_sum            'C10 H12 O4 Ru S6'
_chemical_formula_weight         489.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_Int_Tables_number      73
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_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                   10.3525(7)
_cell_length_b                   11.1613(8)
_cell_length_c                   30.316(2)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.65
_cell_volume                     3502.9(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            51062
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9964
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.65
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.618
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             1948.895
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.7086
_refine_diff_density_min         -0.6390
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7767
_refine_ls_d_res_low             5.5807
_refine_ls_goodness_of_fit_ref   1.0804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0804
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+31.7685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                1665
_reflns_number_total             1962
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00985a2.cif
_cod_data_source_block           SB_AC_X4_0m
_cod_depositor_comments
'Adding full bibliography for 7716201--7716206.cif.'
_cod_database_code               7716206
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'