Scope and mechanism of nitrile dihydroboration mediated by a β-diketiminate manganese hydride catalyst.
Nguyen, Thao T.; Kim, Jun-Hyeong; Kim, Suyeon; Oh, Changjin; Flores, Marco; Groy, Thomas L.; Baik, Mu-Hyun; Trovitch, Ryan J.; Chemical communications (Cambridge, England) 56 (2020) 3959–3962; doi:10.1039/c9cc09921b

data_7126090
_publ_section_title
;
 Scope and mechanism of nitrile dihydroboration mediated by a
 \b-diketiminate manganese hydride catalyst.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3959
_journal_page_last               3962
_journal_paper_doi               10.1039/c9cc09921b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C72 H94 Mn2 N6'
_chemical_formula_sum            'C72 H94 Mn2 N6'
_chemical_formula_weight         1153.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-22 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   12.7350(5)
_cell_length_c                   20.5570(9)
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_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      24.7383
_cell_measurement_theta_min      2.3027
_cell_volume                     3218.2(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
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_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.00(10)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
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_exptl_crystal_colour            'clear light orange-brown'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.212
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                4675
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2iPrArBDIMnNCHPh
_cod_depositor_comments          'Adding full bibliography for 7126090.cif.'
_cod_database_code               7126090
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