A Redox-active Manganate(0) Dicarbene Metalloradical
Karagiannis, Ageliki; Tyryshkin, Alexei M.; Lalancette, Roger A.; Spasyuk, Denis M.; Washington, Asmaa; Prokopchuk, Demyan E.; Chemical Communications  (2022) –; doi:10.1039/D2CC04677F

data_7130895
_publ_section_title
;
 A Redox-active Manganate(0) Dicarbene Metalloradical
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04677F
_journal_year                    2022
_chemical_formula_moiety
'C24 H52 Li2 O12, 2(C29 H33 B Mn N3 O4), 2(C29 H32 B Mn N4 O3), 2(C12 H23 Li O6)'
_chemical_formula_sum            'C41 H57 B Li Mn N3.5 O9.5'
_chemical_formula_weight         823.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                71.4020(10)
_cell_angle_beta                 88.9850(10)
_cell_angle_gamma                89.7190(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9034(2)
_cell_length_b                   14.60290(10)
_cell_length_c                   22.1759(3)
_cell_measurement_reflns_used    16890
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.8400
_cell_measurement_theta_min      3.5730
_cell_volume                     4266.59(9)
_computing_molecular_graphics    'ShelXle (H\~A1/4bschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            172499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.187
_diffrn_reflns_theta_min         3.179
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  1.0454
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         16062
_refine_ls_number_restraints     1691
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1391P)^2^+9.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14409
_reflns_number_total             16062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04677f3.cif
_cod_data_source_block           220808RAL_AK_492_Li_100K_a
_cod_original_formula_sum        'C41 H57 B Li Mn N3.50 O9.50'
_cod_database_code               7130895
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              28540
_shelx_hkl_checksum              23599