A bis(silylene)pyridine pincer ligand can stabilize mononuclear manganese(0) complexes: facile access to isolable analogues of the elusive d7-Mn(CO)5 radical
Kalra, Shweta; Pividori, Daniel; Fehn, Dominik; Dai, Chenshu; Dong, Shicheng; Yao, Shenglai; Zhu, Jun; Meyer, Karsten; Driess, Matthias; Chemical Science 13 (2022) 8634–8641; doi:10.1039/D2SC03352F

data_1567398
_publ_section_title
;
 A bis(silylene)pyridine pincer ligand can stabilize mononuclear
 manganese(0) complexes: facile access to isolable analogues of the
 elusive d7-Mn(CO)5 radical
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              8634
_journal_page_last               8641
_journal_paper_doi               10.1039/D2SC03352F
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C43 H67 Br2 Mn N7 O Si2'
_chemical_formula_weight         968.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c13m5
_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.52850(10)
_cell_length_b                   17.37800(10)
_cell_length_c                   34.2234(2)
_cell_measurement_reflns_used    32270
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8130
_cell_measurement_theta_min      2.5420
_cell_volume                     9830.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            68256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44552
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0372P)^2^+10.9433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8945
_reflns_number_total             9930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03352f2.cif
_cod_data_source_block           CU-3757
_cod_database_code               1567398
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20195
_shelx_hkl_checksum              92938