Characterization and Chemical Reactivity of Room-Temperature-Stable MnIII-alkylperoxo Complexes
Opalade, Adedamola A.; Parham, Josh D.; Day, Victor W.; Jackson, Timothy A.; Chemical Science  (2021) –; doi:10.1039/D1SC01976G

data_1564380
_publ_section_title
;
 Characterization and Chemical Reactivity of Room-Temperature-Stable
 MnIII-alkylperoxo Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01976G
_journal_year                    2021
_chemical_formula_sum            'C26 H26 F3 Mn N5 O5 S'
_chemical_formula_weight         632.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4917(5)
_cell_length_b                   10.2847(2)
_cell_length_c                   12.0025(3)
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.95
_cell_measurement_theta_min      3.93
_cell_volume                     2776.42(11)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16163
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.211
_diffrn_reflns_theta_min         3.931
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       'Thin square plate'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.049(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3826
_reflns_number_total             4144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01976g2.cif
_cod_data_source_block           q66k
_cod_database_code               1564380
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              39494
_shelx_hkl_checksum              59018