Efficient and selective peracetic Acid epoxidation catalyzed by a robust manganese catalyst.
Garcia-Bosch, Isaac; Company, Anna; Fontrodona, Xavier; Ribas, Xavi; Costas, Miquel; Organic letters 10 (2008) 2095–2098; doi:10.1021/ol800329m

data_1504616
_publ_section_title
;
 Efficient and selective peracetic Acid epoxidation catalyzed by a robust
 manganese catalyst.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2095
_journal_page_last               2098
_journal_paper_doi               10.1021/ol800329m
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H24 F6 Mn N4 O6 S2'
_chemical_formula_sum            'C16 H24 F6 Mn N4 O6 S2'
_chemical_formula_weight         601.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.585(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.45(2)
_cell_length_b                   9.598(12)
_cell_length_c                   17.57(2)
_cell_measurement_temperature    300(2)
_cell_volume                     2459(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27349
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1247P)^2^+1.0016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3937
_reflns_number_total             5956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800329m-file003.cif
_cod_data_source_block           acl11p9g
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1504616