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_4115601
_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_compound_source        'Kui Chen, Prof. L. Que'
_chemical_formula_sum            'C26 H31.5 Cl2 Fe N6.5 O8'
_chemical_formula_weight         689.83
_chemical_name_common            99139
_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
_cell_angle_alpha                74.252(3)
_cell_angle_beta                 77.657(3)
_cell_angle_gamma                68.165(3)
_cell_formula_units_Z            2
_cell_length_a                   11.468(2)
_cell_length_b                   11.835(2)
_cell_length_c                   12.691(2)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    173(2)
_cell_volume                     1526.6(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Siemens'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Smart CCD System, Bruker'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9007
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.849810
_exptl_absorpt_correction_type   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.809
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.805
_refine_ls_restrained_S_obs      0.993
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         -0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0710
_reflns_number_observed          3055
_reflns_number_total             5295
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja010310x_2.cif
_cod_data_source_block           99139
_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^)+(0.0294P)^2^+0.0000P] 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^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1526.5(5)
_cod_original_formula_sum        'C26 H31.50 Cl2 Fe N6.50 O8'
_cod_database_code               4115601