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_1564381
_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            'C37 H38 F3 Mn N6 O6 S'
_chemical_formula_weight         806.73
_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-2014/7
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.779(3)
_cell_angle_beta                 82.588(3)
_cell_angle_gamma                72.703(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8894(4)
_cell_length_b                   12.1129(5)
_cell_length_c                   18.7531(9)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.08
_cell_measurement_theta_min      2.39
_cell_volume                     1900.13(15)
_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 0.960
_diffrn_measured_fraction_theta_max 0.921
_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  0.0576
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30272
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.328
_diffrn_reflns_theta_min         2.390
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1161P)^2^+4.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5711
_reflns_number_total             6685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01976g2.cif
_cod_data_source_block           q05l
_cod_database_code               1564381
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              35836
_shelx_hkl_checksum              49724