Isolation of a MnIV acylperoxo complex and its monooxidation ability
Takahiro Kikunaga; Takahiro Matsumoto; Takehiro Ohta; Hidetaka Nakai; Yoshinori Naruta; Kwang-Hyun Ahn; Yoshihito Watanabe; Seiji Ogo; Chem.Commun. 49 (2013) 8356–; doi:10.1039/c3cc43447h

data_7109733
_publ_section_title
;
 Isolation of a MnIV acylperoxo complex and its monooxidation ability
;
_journal_name_full               Chem.Commun.
_journal_page_first              8356
_journal_paper_doi               10.1039/c3cc43447h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C50 H64 Cl2 Mn N2 O7'
_chemical_formula_weight         930.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.09(1)
_cell_angle_beta                 96.092(8)
_cell_angle_gamma                91.910(7)
_cell_formula_units_Z            2
_cell_length_a                   11.277(6)
_cell_length_b                   14.709(8)
_cell_length_c                   15.454(9)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2478(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9599
_diffrn_measured_fraction_theta_max 0.9599
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19822
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             986.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10906
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                5376
_reflns_number_total             10906
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc43447h.txt
_cod_data_source_block           '_MntBusalenmCPBA_111025'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H64 Cl2 Mn N2 O7 '
_cod_database_code               7109733