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_4115600
_publ_section_title
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 Stereospecific Alkane Hydroxylation by Non-Heme Iron Catalysts:
 Mechanistic Evidence for an FeVO Active Species
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_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_compound_source        'Y. Dong / Prof. L. Que'
_chemical_formula_sum            'C25 H30 Cl2 Fe N6 O8'
_chemical_formula_weight         669.30
_chemical_name_common            96026
_space_group_IT_number           1
_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
_cell_angle_alpha                64.651(1)
_cell_angle_beta                 68.683(1)
_cell_angle_gamma                87.560(1)
_cell_formula_units_Z            1
_cell_length_a                   8.5581(3)
_cell_length_b                   9.8036(3)
_cell_length_c                   10.6673(4)
_cell_measurement_temperature    173(2)
_cell_volume                     746.65(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3749
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.77124
_exptl_absorpt_correction_T_min  0.68782
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       Block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.3899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          2978
_reflns_number_total             3020
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja010310x_1.cif
_cod_data_source_block           96026
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.3899P] 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^)+(0.0279P)^2^+0.3899P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        746.65(7)
_cod_database_code               4115600