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_4067976
_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 Br O P Ru '
_chemical_formula_sum            'C32 H28 Br O P Ru'
_chemical_formula_weight         640.52
_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                 104.841(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.794(3)
_cell_length_b                   9.6171(18)
_cell_length_c                   19.264(4)
_cell_measurement_reflns_used    8325
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2649.4(9)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20284
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.314
_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    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.35
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6067
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1066P)^2^+4.8807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                5747
_reflns_number_total             6067
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200974c_si_001.cif
_cod_data_source_block           '__complex2e'
_cod_original_cell_volume        2649.3(9)
_cod_original_formula_sum        'C32 H28 Br O P Ru '
_cod_database_code               4067976