Ruthenium-Catalyzed Hydroamination of Unactivated Terminal Alkenes with Stoichiometric Amounts of Alkene and an Ammonia Surrogate by Sequential Oxidation and Reduction.
Ma, Senjie; Hill, Christopher K.; Olen, Casey L.; Hartwig, John F.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c11043

data_4135478
_publ_section_title
;
 Ruthenium-Catalyzed Hydroamination of Unactivated Terminal Alkenes with
 Stoichiometric Amounts of Alkene and an Ammonia Surrogate by Sequential
 Oxidation and Reduction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11043
_journal_year                    2020
_chemical_formula_moiety
'C26 H53 F6 N3 O4 P3 Ru S2, C H2 Cl2, C2 F6 N O4 S2'
_chemical_formula_sum            'C29 H55 Cl2 F12 N4 O8 P3 Ru S4'
_chemical_formula_weight         1208.89
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   24.3472(5)
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_cell_measurement_theta_min      2.9190
_cell_volume                     4815.17(17)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72140
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
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_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9834
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_refine_ls_restrained_S_all      1.029
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+7.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8700
_reflns_number_total             9834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11043_si_003.cif
_cod_data_source_block           Ma005_Hartwig
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135478
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              55844
_shelx_hkl_checksum              78015