Highly Regioselective Carbonylation of Unactivated C(sp3)-H Bonds by Ruthenium Carbonyl
Nao Hasegawa; Valentine Charra; Satoshi Inoue; Yoshiya Fukumoto; Naoto Chatani; Journal of the American Chemical Society 133 (2011) 8070–8073; doi:10.1021/ja2001709

data_4106163
_publ_contact_author_address
;
Department of Applied Chemistry, Faculty of Engineering, Osaka University, 
Suita, Osaka 565-0871, Japan
;
_publ_contact_author_email       chatani@chem.eng.osaka-u.ac.jp
_publ_contact_author_fax         '+81 6 6879 7396'
_publ_contact_author_name        'Prof Naoto Chatani'
_publ_contact_author_phone       '+81 6 6879 7395'
_publ_section_title
;
 Highly Regioselective Carbonylation of Unactivated C(sp3)-H Bonds by
 Ruthenium Carbonyl
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8070
_journal_page_last               8073
_journal_paper_doi               10.1021/ja2001709
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C26 H30 N4 O6 Ru2 '
_chemical_formula_sum            'C26 H30 N4 O6 Ru2'
_chemical_formula_weight         696.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.483(1)
_cell_angle_beta                 88.470(1)
_cell_angle_gamma                76.059(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6581(3)
_cell_length_b                   11.8090(5)
_cell_length_c                   12.4453(5)
_cell_measurement_reflns_used    10639
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1374.91(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.9857
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13565
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4818
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0108
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                4818
_reflns_number_total             6202
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2001709_si_001.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H30 N4 O6 Ru2 '
_cod_database_code               4106163