Direct Manipulation of Metal Imido Geometry: Key Principles to Enhance C-H Amination Efficacy.
Baek, Yunjung; Hennessy, Elisabeth T.; Betley, Theodore A.; Journal of the American Chemical Society 141 (2019) 16944–16953; doi:10.1021/jacs.9b09015

data_4127962
_publ_section_title
;
 Direct Manipulation of Metal Imido Geometry: Key Principles to Enhance
 C-H Amination Efficacy.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16944
_journal_page_last               16953
_journal_paper_doi               10.1021/jacs.9b09015
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C56 H45 Cl Co N2'
_chemical_formula_weight         840.32
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_length_b                   13.5086(17)
_cell_length_c                   20.683(3)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.397
_cell_volume                     2705.1(6)
_computing_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2016)'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1255P)^2^+5.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09015_si_002.cif
_cod_data_source_block           (TrL)CoCl
_cod_database_code               4127962
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