Cleavage of C-N Bonds in Aniline Derivatives on a Ruthenium Center and Its Relevance to Catalytic C-C Bond Formation
Tetsuro Koreeda; Takuya Kochi; Fumitoshi Kakiuchi; Journal of the American Chemical Society 131 (2009) 7238–7239; doi:10.1021/ja902829p

data_4104465
_publ_section_title
;
 Cleavage of C-N Bonds in Aniline Derivatives on a Ruthenium Center and
 Its Relevance to Catalytic C-C Bond Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7238
_journal_page_last               7239
_journal_paper_doi               10.1021/ja902829p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C42 H44 N O3 P Ru '
_chemical_formula_sum            'C42 H44 N O3 P Ru'
_chemical_formula_weight         742.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.085(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.724(3)
_cell_length_b                   18.588(6)
_cell_length_c                   18.785(6)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     3662(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37744
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8350
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0430P)^2^+3.3059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                7481
_reflns_number_total             8350
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja902829p_si_003.cif
_cod_data_source_block           '__sc0437'
_cod_original_formula_sum        'C42 H44 N O3 P Ru '
_cod_database_code               4104465