Half-Sandwich Ruthenium Complexes with Schiff-Base Ligands: Syntheses, Characterization, and Catalytic Activities for the Reduction of Nitroarenes
Jia, Wei-Guo; Zhang, Hui; Zhang, Tai; Xie, Dong; Ling, Shuo; Sheng, En-Hong; Organometallics 35 (2016) 503–; doi:10.1021/acs.organomet.5b00933

data_4088211
_publ_section_title
;
 Half-Sandwich Ruthenium Complexes with Schiff-Base Ligands: Syntheses,
 Characterization, and Catalytic Activities for the Reduction of
 Nitroarenes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              503
_journal_paper_doi               10.1021/acs.organomet.5b00933
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C24 H22 Br Cl N2 O Ru S'
_chemical_formula_weight         602.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.2380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1235(5)
_cell_length_b                   21.4146(14)
_cell_length_c                   13.0167(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2258.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19438
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.6015
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.378
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0385P)^2^+1.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4684
_reflns_number_total             5249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00933_si_002.cif
_cod_data_source_block           e:\single~1\150512~2\150512~1\jwg
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4088211