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_7130894
_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         ' C18 H36 N2 Na O6, C29 H32 B Mn N4 O3'
_chemical_formula_sum            'C47 H68 B Mn N6 Na O9'
_chemical_formula_weight         949.81
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5422(2)
_cell_length_b                   25.4388(4)
_cell_length_c                   28.3588(5)
_cell_measurement_reflns_used    16660
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.340
_cell_measurement_theta_min      3.128
_cell_volume                     9769.5(3)
_computing_publication_material  'Linxtl  6.0.1'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.987
_diffrn_reflns_theta_min         3.117
_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    2.769
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       rod
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     1840
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0639P)^2^+17.0271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7081
_reflns_number_total             8877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04677f3.cif
_cod_data_source_block           220926RAL_AK_503_Na_120K
_cod_database_code               7130894
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              32351
_shelx_hkl_checksum              3686