Acid-Promoted sp3C‒H Bond Cleavage in a Series of (2-Allylphenoxo)ruthenium(II) Complexes. Mechanistic Insight into the Aryloxo‒Acid Interaction and Bond Cleavage Reaction
Hirano, Masafumi; Murakami, Masahiro; Kuga, Toshinori; Komine, Nobuyuki; Komiya, Sanshiro; Organometallics 31 (2012) 381–; doi:10.1021/om200974c

data_4067977
_publ_section_title
;
 Acid-Promoted sp3C--H Bond Cleavage in a Series of
 (2-Allylphenoxo)ruthenium(II) Complexes. Mechanistic Insight into the
 Aryloxo--Acid Interaction and Bond Cleavage Reaction
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              381
_journal_paper_doi               10.1021/om200974c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H28 N O3 P Ru '
_chemical_formula_sum            'C32 H28 N O3 P Ru'
_chemical_formula_weight         606.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.616(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.776(4)
_cell_length_b                   9.721(2)
_cell_length_c                   19.162(5)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.4
_cell_volume                     2650.8(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22597
_diffrn_reflns_theta_full        30.85
_diffrn_reflns_theta_max         30.85
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.26
_refine_diff_density_min         -3.03
_refine_ls_extinction_coef       -36(4)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     456
_refine_ls_number_reflns         17403
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                17292
_reflns_number_total             7461
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200974c_si_001.cif
_cod_data_source_block           '__complex2f'
_cod_original_cell_volume        2650.9(11)
_cod_original_formula_sum        'C32 H28 N O3 P Ru '
_cod_database_code               4067977