A Highly Reactive Mononuclear Non-Heme Manganese(IV)-Oxo Complex That Can Activate the Strong C-H Bonds of Alkanes
Xiujuan Wu; Mi Sook Seo; Katherine M. Davis; Yong-Min Lee; Junying Chen; Kyung-Bin Cho; Yulia N. Pushkar; Wonwoo Nam; Journal of the American Chemical Society 133 (2011) 20088–20091; doi:10.1021/ja208523u

data_4107218
_publ_section_title
;
 A Highly Reactive Mononuclear Non-Heme Manganese(IV)-Oxo Complex That Can
 Activate the Strong C-H Bonds of Alkanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20088
_journal_page_last               20091
_journal_paper_doi               10.1021/ja208523u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C30 H29 F6 Mn N5 O7 S2'
_chemical_formula_sum            'C30 H29 F6 Mn N5 O7 S2'
_chemical_formula_weight         804.64
_chemical_name_common            'manganese(II) BnTPEN triflate monomethanol'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.6050(10)
_cell_angle_beta                 78.4760(10)
_cell_angle_gamma                70.6140(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4018(2)
_cell_length_b                   13.7570(3)
_cell_length_c                   15.2303(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     1784.99(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32021
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+1.9530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                7451
_reflns_number_total             8731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208523u_si_002.cif
_cod_data_source_block           Mn(BnTPEN)(OTf)~2~
_cod_original_cell_volume        1784.99(6)
_cod_database_code               4107218