Manganese-Catalyzed Environmentally Benign Dehydrogenative Coupling of Alcohols and Amines to Form Aldimines and H2: A Catalytic and Mechanistic Study.
Mukherjee, Arup; Nerush, Alexander; Leitus, Gregory; Shimon, Linda J. W.; Ben David, Yehoshoa; Espinosa Jalapa, Noel Angel; Milstein, David; Journal of the American Chemical Society 138 (2016) 4298–4301; doi:10.1021/jacs.5b13519

data_4130069
_publ_section_title
;
 Manganese-Catalyzed Environmentally Benign Dehydrogenative Coupling of
 Alcohols and Amines to Form Aldimines and H2: A Catalytic and Mechanistic
 Study.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4298
_journal_page_last               4301
_journal_paper_doi               10.1021/jacs.5b13519
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C25 H44 Mn N O2 P2'
_chemical_formula_sum            'C25 H44 Mn N O2 P2'
_chemical_formula_weight         507.49
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.364(3)
_cell_measurement_reflns_used    30310
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_computing_cell_refinement       'Software Bruker KappaApex CCD'
_computing_data_collection       'Software Bruker KappaApex CCD'
_computing_data_reduction        'Software Bruker KappaApex CCD'
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker KappaApex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_max         25.343
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_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker KappaApex CCD'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
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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^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
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_reflns_number_gt                4046
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_cod_data_source_file            ja5b13519_si_002.cif
_cod_data_source_block           m1822
_cod_original_cell_volume        2716.6(9)
_cod_database_code               4130069
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              3360
_shelx_hkl_checksum              93231