Structure and Reactivity of a Mononuclear Nonheme Manganese(III)-Iodosylarene Complex.
Jeong, Donghyun; Ohta, Takehiro; Cho, Jaeheung; Journal of the American Chemical Society 140 (2018) 16037–16041; doi:10.1021/jacs.8b10244

data_4133471
_publ_section_title
;
 Structure and Reactivity of a Mononuclear Nonheme
 Manganese(III)-Iodosylarene Complex.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16037
_journal_page_last               16041
_journal_paper_doi               10.1021/jacs.8b10244
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C32 H44 F6 I Mn N4 O9 S2'
_chemical_formula_weight         988.67
_chemical_name_common            '[Mn(III)(TBDAP)(OH)(PhIO)](OTf)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 111.03(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.056(18)
_cell_length_b                   15.486(17)
_cell_length_c                   17.51(3)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      24.0157
_cell_measurement_theta_min      2.9665
_cell_volume                     4064(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            147727
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PALTE
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0541P)^2^+16.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5630
_reflns_number_total             7544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10244_si_002.cif
_cod_data_source_block           BML377
_cod_original_cell_volume        4064.(10)
_cod_database_code               4133471
_shelx_res_checksum              75950
_shelx_hkl_checksum              57867