Steric and Electronic Influence on Proton-Coupled Electron-Transfer Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.
Rice, Derek B.; Wijeratne, Gayan B.; Burr, Andrew D.; Parham, Joshua D.; Day, Victor W.; Jackson, Timothy A.; Inorganic chemistry 55 (2016) 8110–8120; doi:10.1021/acs.inorgchem.6b01217

data_4348483
_publ_section_title
;
 Steric and Electronic Influence on Proton-Coupled Electron-Transfer
 Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8110
_journal_page_last               8120
_journal_paper_doi               10.1021/acs.inorgchem.6b01217
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C27 H25 F3 Mn N6 O4 S'
_chemical_formula_weight         641.53
_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-2013
_cell_angle_alpha                107.482(4)
_cell_angle_beta                 90.366(4)
_cell_angle_gamma                109.556(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9552(16)
_cell_length_b                   14.164(2)
_cell_length_c                   18.528(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      2.52
_cell_volume                     2799.8(7)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24462
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         67.864
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       'Triangular plate'
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9690
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0750P)^2^+4.4920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             9690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01217_si_002.cif
_cod_data_source_block           '[Mn(II)(dpaq2Me)]_(OTf)'
_cod_original_cell_volume        2799.9(7)
_cod_database_code               4348483
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.732
_shelxl_version_number           2013-4
_shelx_res_checksum              62077
_shelx_hkl_checksum              87274