Evidence for the participation of a high-valent iron–oxo species in stereospecific alkane hydroxylation by a non-heme iron catalyst
Chen, Kui; Jr., Lawrence Que; Chemical Communications  (1999) 1375–; doi:10.1039/a901678c

data_7110514
_publ_section_title
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 Evidence for the participation of a high-valent iron--oxo species in
 stereospecific alkane hydroxylation by a non-heme iron catalyst
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_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1375
_journal_paper_doi               10.1039/a901678c
_journal_year                    1999
_chemical_compound_source        'K. Chen/ Prof. L. Que, Jr.'
_chemical_formula_sum            'C20 H28 Cl2 Fe N6 O8'
_chemical_formula_weight         607.23
_chemical_name_common            96CAD35
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.984(2)
_cell_length_b                   15.039(4)
_cell_length_c                   17.653(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.694
_cell_measurement_theta_min      10.893
_cell_volume                     2650.6(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5268
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   'semi-empirical from azimuthal scans'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       violet
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1217
_refine_ls_wR_factor_obs         0.1052
_reflns_number_observed          3378
_reflns_number_total             4642
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901678csup1.cif
_cod_data_source_block           cad35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.2242P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.2242P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7110514