Making Fe(BPBP)-catalyzed C-H and C[double bond, length as m-dash]C oxidations more affordable.
Yazerski, Vital A.; Spannring, Peter; Gatineau, David; Woerde, Charlotte H. M.; Wieclawska, Sara M.; Lutz, Martin; Kleijn, Henk; Klein Gebbink, Robertus J. M.; Organic & biomolecular chemistry 12 (2014) 2062–2070; doi:10.1039/c3ob42249f

data_7153663
_publ_section_title
;
 Making Fe(BPBP)-catalyzed C-H and C[double bond, length as m-dash]C
 oxidations more affordable.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2062
_journal_page_last               2070
_journal_paper_doi               10.1039/c3ob42249f
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C22 H26 F6 Fe N4 O6 S2'
_chemical_formula_sum            'C22 H26 F6 Fe N4 O6 S2'
_chemical_formula_weight         676.44
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.696(1)
_cell_angle_beta                 95.281(2)
_cell_angle_gamma                117.086(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5255(3)
_cell_length_b                   10.2017(4)
_cell_length_c                   15.6299(4)
_cell_measurement_reflns_used    29193
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.28
_cell_volume                     1324.84(8)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2008/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32618
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0289P)^2^+0.8329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5694
_reflns_number_total             6085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ob42249f.txt
_cod_data_source_block           l0395a
_cod_original_cell_volume        1324.83(7)
_cod_database_code               7153663