Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for Asymmetric Transfer Hydrogenation of Ketones
Wang, Lixian; Lin, Jin; Sun, Qiangsheng; Xia, Chungu; Sun, Wei; ACS Catalysis 11 (2021) 8033–8041; doi:10.1021/acscatal.1c00616

data_4518826
_publ_section_title
;
 Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for
 Asymmetric Transfer Hydrogenation of Ketones
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8033
_journal_page_last               8041
_journal_paper_doi               10.1021/acscatal.1c00616
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H19 Br Mn N3 O3'
_chemical_formula_weight         436.19
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.2602(9)
_cell_length_b                   10.2602(9)
_cell_length_c                   61.043(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.32
_cell_volume                     5565.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            46178
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.100
_diffrn_reflns_theta_min         2.292
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.3394
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 2815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.803
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                7612
_reflns_number_total             8368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs1c00616_si_002.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518826--4518827.cif.
;
_cod_original_cell_volume        5565.2(11)
_cod_database_code               4518826
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.596
_shelx_res_checksum              89113
_shelx_hkl_checksum              48318