Stereospecific Alkane Hydroxylation by Non-Heme Iron Catalysts: Mechanistic Evidence for an FeVO Active Species
Kui Chen; Lawrence Que; Journal of the American Chemical Society 123 (2001) 6327–6337; doi:10.1021/ja010310x

data_4115602
_publ_section_title
;
 Stereospecific Alkane Hydroxylation by Non-Heme Iron Catalysts:
 Mechanistic Evidence for an FeVO Active Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6327
_journal_page_last               6337
_journal_paper_doi               10.1021/ja010310x
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C24 H20 F6 Fe N4 O6 S2'
_chemical_formula_sum            'C24 H20 F6 Fe N4 O6 S2'
_chemical_formula_weight         694.41
_chemical_name_common            00389
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
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_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.864(2)
_cell_length_b                   9.864(2)
_cell_length_c                   24.777(9)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    293(2)
_cell_volume                     2087.8(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11237
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.749568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1277P)^2^+4.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                3235
_reflns_number_total             4186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja010310x_3.cif
_cod_data_source_block           00389
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2088(1)
_cod_database_code               4115602