Thioether-NHC bidentate manganese complexes as efficient phosphine-free catalysts for hydrogenation at room temperature.
Hruzd, Mariia; Kleynemeyer, Sabrina L.; Michon, Christophe; Bastin, Stéphanie; Pollet, Eric; Ritleng, Vincent; Sortais, Jean-Baptiste; Chemical communications (Cambridge, England) 61 (2025) 2969–2972; doi:10.1039/d4cc06627h

data_7134176
_publ_section_title
;
 Thioether-NHC bidentate manganese complexes as efficient phosphine-free
 catalysts for hydrogenation at room temperature.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2969
_journal_page_last               2972
_journal_paper_doi               10.1039/d4cc06627h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C21 H26 Br Mn N2 O3 S'
_chemical_formula_sum            'C21 H26 Br Mn N2 O3 S'
_chemical_formula_weight         521.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-02 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   8.0924(3)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      2.86
_cell_volume                     2282.93(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24271
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
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_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.120
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1487P)^2^+3.7043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3561
_reflns_number_total             4019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06627h2.cif
_cod_data_source_block           emcmh231011-02
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134175--7134178.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134176
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.454
_shelx_res_checksum              20386
_shelx_hkl_checksum              38745