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_7134175
_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_absolute_configuration ad
_chemical_formula_moiety         'C24 H24 Br Mn N2 O3 S, C7 H8'
_chemical_formula_sum            'C31 H32 Br Mn N2 O3 S'
_chemical_formula_weight         647.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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
_cell_angle_beta                 91.389(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.999(2)
_cell_length_b                   14.802(5)
_cell_length_c                   12.675(4)
_cell_measurement_reflns_used    1509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.22
_cell_measurement_theta_min      2.55
_cell_volume                     1500.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_unetI/netI     0.2212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 1031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0794
_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^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2173
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                3558
_reflns_number_total             7121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06627h2.cif
_cod_data_source_block           emcmh240228
_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_cell_volume        1500.2(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7134175
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              49021
_shelx_hkl_checksum              23915