Transfer Hydrogenation of Ketones and Catalytic Oxidation of Alcohols with Half-Sandwich Complexes of Ruthenium(II) Designed Using Benzene and Tridentate (S, N, E) Type Ligands (E = S, Se, Te)
Singh, Pradhumn; Singh, Ajai K.; Organometallics 29 (2010) 6433–; doi:10.1021/om100807b

data_4067070
_publ_section_title
;
 Transfer Hydrogenation of Ketones and Catalytic Oxidation of Alcohols
 with Half-Sandwich Complexes of Ruthenium(II) Designed Using Benzene and
 Tridentate (S, N, E) Type Ligands (E = S, Se, Te)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6433
_journal_paper_doi               10.1021/om100807b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H25 N O Ru S Te, 0.5(C3 H4 N), 2(F6 P)'
_chemical_formula_sum            'C24.5 H27 F12 N1.5 O P2 Ru S Te'
_chemical_formula_weight         909.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.987(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.614(4)
_cell_length_b                   11.1952(19)
_cell_length_c                   27.619(5)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     6280.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3540.0
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.094
_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     400
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+35.5696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                4950
_reflns_number_total             5540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100807b_si_002.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2021-05-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C49 H54 F24 N3 O2 P4 Ru2 S2 Te2'
_cod_original_formula_weight         1818.31
_cod_original_formula_moiety         '2(C23 H25 N O Ru S Te), C3 H4 N, 4(F6 P)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        6280.7(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067070