Ruthenium Complexes Containing Bis(diarylamido)/Thioether Ligands: Synthesis and Their Catalysis for the Hydrogenation of Benzonitrile
Takemoto, Shin; Kawamura, Harumi; Yamada, Yoshiaki; Okada, Takayoshi; Ono, Atsushi; Yoshikawa, Eri; Mizobe, Yasushi; Hidai, Masanobu; Organometallics 21 (2002) 3897–; doi:10.1021/om020340o

data_4076948
_publ_section_title
;
 Ruthenium Complexes Containing Bis(diarylamido)/Thioether
 Ligands:&#x00A0; Synthesis and Their Catalysis for the Hydrogenation of
 Benzonitrile
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3897
_journal_paper_doi               10.1021/om020340o
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C34 H32 N2 Ru S'
_chemical_formula_weight         601.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.701(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.355(7)
_cell_length_b                   8.359(3)
_cell_length_c                   20.938(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2841.4(19)
_computing_cell_refinement       'Rigaku CrystalClear'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Rigaku CrystalClear'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku MercuryCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20488
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.6459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                5204
_reflns_number_total             6493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020340o.cif
_cod_data_source_block           '[(C6H6)Ru[Xy2NSN]](1a)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 
;
_cod_original_cell_volume        2841.2(19)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4076948