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_4067979
_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         'C38 H33 O P Ru '
_chemical_formula_sum            'C38 H33 O P Ru'
_chemical_formula_weight         637.72
_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                 93.3277(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.4154(5)
_cell_length_b                   14.0039(4)
_cell_length_c                   20.9509(6)
_cell_measurement_reflns_used    16336
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5979.7(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.025
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624.00
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.54
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13537
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^+10.6520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                11954
_reflns_number_total             13537
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200974c_si_001.cif
_cod_data_source_block           '__complex2i'
_cod_original_formula_sum        'C38 H33 O P Ru '
_cod_database_code               4067979