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_1567401
_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            'C48 H82 Mn N7 P2 Si2'
_chemical_formula_weight         930.26
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2c13n6
_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                 92.402(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5113(3)
_cell_length_b                   13.8328(3)
_cell_length_c                   28.2254(5)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5790
_cell_measurement_theta_min      3.0970
_cell_volume                     5270.67(19)
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.134
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       rod
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+2.5696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7262
_reflns_number_total             9507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03352f2.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567401
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              78945
_shelx_hkl_checksum              19679