Mechanistically Driven Development of an Iron Catalyst for Selective Syn-Dihydroxylation of Alkenes with Aqueous Hydrogen Peroxide.
Borrell, Margarida; Costas, Miquel; Journal of the American Chemical Society 139 (2017) 12821–12829; doi:10.1021/jacs.7b07909

data_4131646
_publ_section_title
;
 Mechanistically Driven Development of an Iron Catalyst for Selective
 Syn-Dihydroxylation of Alkenes with Aqueous Hydrogen Peroxide.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12821
_journal_page_last               12829
_journal_paper_doi               10.1021/jacs.7b07909
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C47 H78 F6 Fe N4 O6 S2 Si3'
_chemical_formula_sum            'C47 H78 F6 Fe N4 O6 S2 Si3'
_chemical_formula_weight         1113.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.559(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.102(4)
_cell_length_b                   26.662(7)
_cell_length_c                   16.337(4)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.59
_cell_volume                     5917(3)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         2.140
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.688971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.10
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+1.5150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
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_reflns_number_total             14653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07909_si_001.cif
_cod_data_source_block           marga2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131646
_shelxl_version_number           2013-3
_shelx_res_checksum              14198
_shelx_hkl_checksum              90010