Iron oligopyridine complexes as efficient catalysts for practical oxidation of arenes, alkanes, tertiary amines and N-acyl cyclic amines with Oxone
Liu, Peng; Liu, Yungen; Wong, Ella Lai-Ming; Xiang, Song; Che, Chi-Ming; Chemical Science 2 (2011) 2187–; doi:10.1039/c1sc00234a

data_1515580
_publ_section_title
;
 Iron oligopyridine complexes as efficient catalysts for practical
 oxidation of arenes, alkanes, tertiary amines and N-acyl cyclic amines
 with Oxone
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2187
_journal_paper_doi               10.1039/c1sc00234a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C50 H42 Cl4 Fe2 N10 O21'
_chemical_formula_sum            'C50 H42 Cl4 Fe2 N10 O21'
_chemical_formula_weight         1372.44
_chemical_name_systematic
;
?
;
_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                 101.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.005(4)
_cell_length_b                   14.428(3)
_cell_length_c                   20.463(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5499(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32237
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10430
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1059P)^2^+4.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                6365
_reflns_number_total             10430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00234a.txt
_cod_data_source_block           wt1713
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1515580