Olefin Cis-Dihydroxylation with Bio-Inspired Iron Catalysts. Evidence for an FeII/FeIV Catalytic Cycle
Paul D. Oldenburg; Yan Feng; Iweta Pryjomska-Ray; Daniel Ness; Lawrence Que; Journal of the American Chemical Society 132 (2010) 17713–17723; doi:10.1021/ja1021014

data_4103693
_publ_section_title
;
 Olefin Cis-Dihydroxylation with Bio-Inspired Iron Catalysts. Evidence for
 an FeII/FeIV Catalytic Cycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17713
_journal_page_last               17723
_journal_paper_doi               10.1021/ja1021014
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C38 H34 Fe N6 O4, 2(C F3 O3 S), 4(C2 H3 N)'
_chemical_formula_sum            'C48 H46 F6 Fe N10 O10 S2'
_chemical_formula_weight         1156.92
_chemical_name_common            07081a
_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                88.168(2)
_cell_angle_beta                 83.446(2)
_cell_angle_gamma                62.227(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2171(12)
_cell_length_b                   11.2665(12)
_cell_length_c                   11.9035(13)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.54
_cell_volume                     1322.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14160
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldric, 2003)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.2839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4063
_reflns_number_total             5774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1021014_si_003.cif
_cod_data_source_block           07081a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4103693