Mn<sup>IV</sup>-Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn<sup>IV</sup>-oxo than Fe<sup>IV</sup>-oxo species.
Denler, Melissa C.; Massie, Allyssa A.; Singh, Reena; Stewart-Jones, Eleanor; Sinha, Arup; Day, Victor W.; Nordlander, Ebbe; Jackson, Timothy A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5007–5021; doi:10.1039/c9dt00308h

data_7049513
_publ_section_title
;
 Mn<sup>IV</sup>-Oxo complex of a bis(benzimidazolyl)-containing N5 ligand
 reveals different reactivity trends for Mn<sup>IV</sup>-oxo than
 Fe<sup>IV</sup>-oxo species.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5007
_journal_page_last               5021
_journal_paper_doi               10.1039/c9dt00308h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C17.5 H19.5 F3 Mn0.5 N3.5 O4 S'
_chemical_formula_weight         459.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-21 deposited with the CCDC.    2019-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.166(2)
_cell_length_b                   19.200(2)
_cell_length_c                   11.2881(12)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.35
_cell_volume                     4153.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       'Rectangular parallepiped'
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0661P)^2^+3.4028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3896
_reflns_number_total             5299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00308h2.cif
_cod_data_source_block           k33k
_cod_depositor_comments          'Adding full bibliography for 7049513.cif.'
_cod_original_formula_sum        'C17.50 H19.50 F3 Mn0.50 N3.50 O4 S'
_cod_database_code               7049513
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              85827